 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.05  16:47:06
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   ALGO = All
   PREC = Normal
   LREAL = Auto
   EDIFF = 1e-06
   ENCUT = 520
   LASPH = .TRUE
   NELM = 100
   ISIF = 2
   IBRION = 1
   EDIFFG = -0.01
   NSW = 100
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NUPDOWN = 5
   MAGMOM = 207*0 5
   LWAVE = .TRUE
   LCHARG = .True
   ISTART = 1
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   NELECT = 1124.0

 POTCAR:    PAW_PBE K_pv 17Jan2003                
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE K_pv 17Jan2003                
   VRHFIN =K:  p6s1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   450.4813 eV,   33.1094 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE K_pv 17Jan2003                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.500    partial core radius                                                         
   POMASS =   39.098; ZVAL   =    7.000    mass and valenz                                          
   RCORE  =    3.100    outmost cutoff radius                                                       
   RWIGS  =    4.300; RWIGS  =    2.275    wigner-seitz radius (au A)                               
   ENMAX  =  116.731; ENMIN  =   87.548 eV                                                          
   RCLOC  =    2.806    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.424                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    3.171    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    3.267    radius for radial grids                                                     
   RDEPT  =    2.513    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -3522.0595   2.0000                                                             
     2  0  0.50      -353.3851   2.0000                                                             
     2  1  1.50      -280.0935   6.0000                                                             
     3  0  0.50       -35.3419   2.0000                                                             
     3  1  1.50       -18.8125   6.0000                                                             
     4  0  0.50        -2.3190   1.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -18.8124623     23  3.000                                                                 
     1    -20.4087390     23  3.000                                                                 
     0     -2.3190215     23  3.100                                                                 
     0     20.4087390     23  3.100                                                                 
     2     -1.3605826     23  3.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   594.3153 eV,   43.6809 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)                               
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  511.368                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.356    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.442    radius for radial grids                                                     
   RDEPT  =    1.890    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  1  1.50        -3.4015   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.8151135     23  2.300                                                                 
     2     -5.1756961     23  2.300                                                                 
     0     -4.2550963     23  2.300                                                                 
     0      7.2035603     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.4316424     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.09
 optimisation between [QCUT,QGAM] = [ 11.61, 23.34] = [ 37.75,152.57] Ry 
 Optimized for a Real-space Cutoff    1.73 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     12    11.610    42.457    0.25E-04    0.54E-04    0.13E-05
   1     12    11.610    43.305    0.27E-04    0.56E-04    0.14E-05
   0     12    11.610    47.210    0.86E-04    0.10E-03    0.16E-05
   0     12    11.610    15.951    0.55E-04    0.68E-04    0.11E-05
   2     11    11.610     5.674    0.14E-04    0.13E-04    0.53E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.08 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.508   176.870    0.41E-03    0.30E-03    0.72E-07
   0      7    11.508   105.762    0.39E-03    0.29E-03    0.70E-07
   1      7    11.508    55.370    0.37E-03    0.15E-03    0.64E-07
   1      7    11.508    20.208    0.34E-03    0.13E-03    0.59E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.08 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.508   159.560    0.43E-03    0.41E-03    0.89E-07
   0      7    11.508   115.863    0.42E-03    0.41E-03    0.87E-07
   1      7    11.508    88.339    0.49E-03    0.70E-04    0.69E-07
   1      7    11.508    48.592    0.48E-03    0.68E-04    0.67E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry 
 Optimized for a Real-space Cutoff    1.04 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.635    20.381    0.14E-03    0.49E-03    0.18E-06
   0      7    11.635    15.268    0.16E-03    0.52E-03    0.19E-06
   1      7    11.635     5.964    0.30E-03    0.44E-03    0.22E-06
   1      7    11.635     5.382    0.27E-03    0.34E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry 
 Optimized for a Real-space Cutoff    1.36 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    11.539    80.901    0.48E-03    0.49E-03    0.13E-06
   2      9    11.539    75.754    0.49E-03    0.50E-03    0.13E-06
   0      9    11.539    58.752    0.78E-04    0.57E-04    0.19E-06
   0      9    11.539    30.679    0.72E-04    0.52E-04    0.18E-06
   1      9    11.539    17.977    0.35E-03    0.18E-03    0.12E-06
   1      9    11.539    13.559    0.29E-03    0.15E-03    0.10E-06
  PAW_PBE K_pv 17Jan2003                :
 energy of atom  1       EATOM= -450.4813
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE Al 04Jan2001                  :
 energy of atom  2       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  3       EATOM= -103.0669
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  5       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)


 POSCAR: K16 Al15 Fe1 Si48 O128
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.430  0.352  0.361- 144 2.90 176 2.97  89 3.01  96 3.01  86 3.03 192 3.05 124 3.08 140 3.31
                           108 3.39 160 3.45  64 3.63  33 3.67  18 3.68  29 3.74  46 3.78  60 3.79
   2  0.431  0.352  0.863-  97 2.90  88 2.96 177 2.98 145 2.99 193 3.03  87 3.03 125 3.07 141 3.34
                           109 3.39 161 3.43  65 3.62  32 3.63  19 3.68  28 3.71  61 3.78  47 3.79
   3  0.431  0.851  0.361- 178 2.93 146 2.96  98 2.96  91 2.97  84 2.97 126 3.05 194 3.06 110 3.41
                           142 3.42 162 3.44  66 3.61  35 3.64 208 3.68  31 3.70  62 3.77  44 3.82
   4  0.431  0.852  0.863- 147 2.95  99 2.95 179 2.97  90 2.98  85 3.01 127 3.04 195 3.05 143 3.33
                           111 3.39 163 3.49  67 3.60  34 3.65  17 3.66  30 3.70  63 3.76  45 3.79
   5  0.931  0.352  0.362- 100 2.97  93 2.97 148 2.98 180 2.98  82 3.02 196 3.06 120 3.06 136 3.32
                           104 3.40 164 3.45  68 3.62  37 3.65  22 3.68  25 3.71  56 3.78  42 3.78
   6  0.931  0.352  0.862- 149 2.96 101 2.97 181 2.97  92 2.99  83 3.03 197 3.05 121 3.06 137 3.33
                           105 3.39 165 3.44  69 3.62  36 3.66  23 3.67  24 3.72  57 3.77  43 3.79
   7  0.931  0.851  0.362- 182 2.92 150 2.95 102 2.97  95 2.99  80 3.04 122 3.05 198 3.05 106 3.32
                           138 3.36 166 3.47  70 3.61  39 3.66  20 3.67  27 3.71  58 3.74  40 3.82
   8  0.930  0.851  0.861- 151 2.96 103 2.97 183 2.97  94 2.98  81 3.03 199 3.05 123 3.08 139 3.34
                           107 3.38 167 3.42  71 3.62  38 3.66  21 3.67  26 3.71  59 3.78  41 3.80
   9  0.070  0.149  0.137- 152 2.96 184 2.97 104 2.98  81 2.99  94 3.03 116 3.05 200 3.05 132 3.34
                           100 3.40 168 3.47  72 3.62  41 3.66  26 3.68  21 3.71  52 3.77  38 3.80
  10  0.070  0.148  0.639- 105 2.97 185 2.97 153 2.98  80 2.99  95 3.03 117 3.04 201 3.04 133 3.35
                           101 3.36 169 3.41  73 3.62  40 3.66  27 3.68  20 3.72  53 3.73  39 3.80
  11  0.068  0.647  0.137- 106 2.96 154 2.97 186 2.97  83 2.98  92 3.01 118 3.05 202 3.05 134 3.32
                           102 3.39 170 3.46  74 3.60  43 3.66  24 3.67  23 3.70  54 3.77  36 3.78
  12  0.070  0.649  0.638- 155 2.94 187 2.97 107 2.98  82 2.98  93 3.01 203 3.04 119 3.07 135 3.34
                           103 3.38 171 3.45  75 3.61  42 3.65  25 3.67  22 3.72  55 3.77  37 3.79
  13  0.570  0.149  0.139- 156 2.96 108 2.97 188 2.97  85 2.98  90 3.04 204 3.05 112 3.09 128 3.33
                            96 3.38 172 3.45  76 3.61  45 3.66  30 3.68  17 3.72  48 3.79  34 3.80
  14  0.571  0.149  0.638-  84 2.95 157 2.95 189 2.96 109 2.98 113 2.99  91 3.03 205 3.08 129 3.31
                           173 3.46  97 3.50  77 3.61  31 3.66  44 3.67 208 3.70  35 3.79  49 3.81
  15  0.570  0.648  0.138- 158 2.95 110 2.97 190 2.97  87 2.98  88 3.02 206 3.04 114 3.07 130 3.33
                            98 3.40 174 3.46  78 3.61  47 3.65  28 3.67  19 3.72  50 3.78  32 3.79
  16  0.569  0.648  0.639- 111 2.96  86 2.97 159 2.98 191 2.99  89 3.04 207 3.05 115 3.07 131 3.28
                            99 3.40 175 3.44  79 3.62  46 3.65  29 3.69  18 3.71  33 3.77  51 3.79
  17  0.391  0.086  0.897- 112 1.74 145 1.74 179 1.74  85 1.75  65 3.06  75 3.13  45 3.20  48 3.23
                             4 3.66  13 3.72   2 4.28
  18  0.391  0.588  0.398- 115 1.74 176 1.74 146 1.75  86 1.75  66 3.06  72 3.13  46 3.20  51 3.25
                             1 3.68  16 3.71   3 4.25
  19  0.391  0.588  0.897- 114 1.74 177 1.74 147 1.75  87 1.75  67 3.06  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.72   4 4.25
  20  0.893  0.087  0.397- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.24
                             7 3.67  10 3.72   5 4.27
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.13  41 3.20  52 3.25
                             8 3.67   9 3.71   6 4.26
  22  0.891  0.587  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.06  76 3.13  42 3.20  55 3.24
                             5 3.68  12 3.72   7 4.25
  23  0.891  0.587  0.897- 118 1.74 181 1.75 151 1.75  83 1.75  71 3.05  77 3.13  43 3.20  54 3.24
                             6 3.67  11 3.70   8 4.27
  24  0.109  0.413  0.103- 121 1.74 186 1.74 152 1.75  92 1.75  72 3.06  66 3.13  36 3.20  57 3.25
                            11 3.67   6 3.72   9 4.25
  25  0.109  0.413  0.603- 120 1.74 187 1.74 153 1.75  93 1.76  73 3.06  67 3.13  37 3.19  56 3.24
                            12 3.67   5 3.71  10 4.29
  26  0.107  0.912  0.102- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.06  64 3.14  38 3.19  59 3.24
                             9 3.68   8 3.71  11 4.27
  27  0.108  0.911  0.603- 122 1.74 185 1.74 155 1.75  95 1.75  75 3.05  65 3.14  39 3.20  58 3.24
                            10 3.68   7 3.71  12 4.24
  28  0.609  0.412  0.104- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.25
                            15 3.67   2 3.71  13 4.26
  29  0.609  0.412  0.604- 124 1.74 191 1.74 157 1.75  89 1.75  77 3.05  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.74  14 4.24
  30  0.609  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.68   4 3.70  15 4.26
  31  0.608  0.913  0.602- 126 1.74 159 1.75 189 1.75  91 1.76  79 3.06  69 3.13  35 3.21  62 3.24
                            14 3.66   3 3.70  16 4.28
  32  0.383  0.401  0.085-  88 1.59 130 1.61 160 1.62 193 1.63  48 2.98  57 3.08  28 3.20   2 3.63
                            15 3.79
  33  0.383  0.402  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.98  56 3.08  29 3.21   1 3.67
                            16 3.77
  34  0.383  0.900  0.086-  90 1.60 128 1.61 162 1.63 195 1.63  50 2.98  59 3.08  30 3.21   4 3.65
                            13 3.80
  35  0.382  0.901  0.584-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.08  31 3.21   3 3.64
                            14 3.79
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.99  61 3.08  24 3.20   6 3.66
                            11 3.78
  37  0.884  0.401  0.586-  93 1.60 135 1.61 165 1.63 196 1.63  53 2.98  60 3.09  25 3.19   5 3.65
                            12 3.79
  38  0.882  0.900  0.085-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.66
                             9 3.80
  39  0.883  0.900  0.586-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.66
                            10 3.80
  40  0.118  0.101  0.416-  80 1.59 138 1.61 168 1.63 201 1.63  56 2.98  49 3.09  20 3.19  10 3.66
                             7 3.82
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.20   9 3.66
                             8 3.80
  42  0.117  0.599  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.65
                             5 3.78
  43  0.117  0.600  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.98  50 3.08  23 3.20  11 3.66
                             6 3.79
  44  0.622  0.099  0.415-  84 1.59 142 1.60 205 1.62 172 1.63  60 2.99  53 3.07  14 3.67   3 3.82

  45  0.617  0.100  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.99  52 3.08  17 3.20  13 3.66
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.65
                             1 3.78
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.65
                             2 3.79
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.98  41 3.07  64 3.10  17 3.23
                            13 3.79   1 3.93   9 4.11
  49  0.327  0.202  0.584- 113 1.59  97 1.62 201 1.62 161 1.63  33 2.98  65 3.08  40 3.09  14 3.81
                             2 3.85  10 4.06
  50  0.328  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.08  66 3.10  19 3.25
                            15 3.78   3 3.91  11 4.11
  51  0.327  0.700  0.578- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.25
                            16 3.79   4 3.92  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.25
                             9 3.77   5 3.91  13 4.11
  53  0.832  0.199  0.579- 117 1.59 205 1.62 101 1.62 165 1.63  37 2.98  44 3.07  69 3.10  20 3.24
                            10 3.73   6 3.90  14 4.14
  54  0.828  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.92  15 4.10
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.90  16 4.11
  56  0.173  0.302  0.422- 120 1.59 104 1.62 192 1.63 168 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.93   1 4.10
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.25
                             6 3.77  10 3.90   2 4.09
  58  0.170  0.801  0.421- 122 1.59 106 1.63 170 1.63 194 1.63  42 2.98  35 3.08  74 3.09  27 3.24
                             7 3.74  11 3.92   3 4.13
  59  0.172  0.801  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.78  12 3.91   4 4.11
  60  0.673  0.302  0.423- 124 1.59 108 1.63 196 1.63 172 1.63  44 2.99  37 3.09  76 3.11  29 3.24
                             1 3.79  13 3.92   5 4.11
  61  0.672  0.302  0.922- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.99  36 3.08  77 3.10  28 3.25
                             2 3.78  14 3.92   6 4.12
  62  0.672  0.802  0.422- 126 1.59 110 1.63 198 1.63 174 1.63  46 2.99  39 3.08  78 3.10  31 3.24
                             3 3.77  15 3.92   7 4.10
  63  0.672  0.802  0.921- 127 1.59 199 1.63 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.76  16 3.90   8 4.11
  64  0.321  0.083  0.196- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.10 208 3.12  26 3.14   1 3.63
                            13 3.98   9 4.03
  65  0.322  0.084  0.700- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.06  49 3.08  27 3.14   2 3.62
                            14 4.02  10 4.02
  66  0.323  0.584  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.61
                            15 3.99  11 4.05
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.13   5 3.62
                             9 4.00  13 4.05
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.62
                            10 3.99  14 4.04
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.61
                            11 3.98  15 4.04
  71  0.822  0.583  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.62
                            12 3.99  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.62
                             5 3.99   1 4.04
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.06  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.174  0.914  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.60   7 3.95
                             3 4.08
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.98   4 4.05
  76  0.677  0.417  0.301- 180 1.60 156 1.60 140 1.63 108 1.65  28 3.06  60 3.11  22 3.13  13 3.61
                             1 3.98   5 4.05
  77  0.678  0.417  0.801- 181 1.60 157 1.60 141 1.63 109 1.64  29 3.05  61 3.10  23 3.13  14 3.61
                             2 3.99   6 4.05
  78  0.681  0.915  0.300- 182 1.60 158 1.60 142 1.62 110 1.65  30 3.05  62 3.10  20 3.11  15 3.61
                             7 4.01   3 4.03
  79  0.677  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.62
                             4 3.99   8 4.05
  80  0.011  0.075  0.425-  40 1.59  20 1.75  10 2.99   7 3.04
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 2.99   8 3.03
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.98   5 3.02
  83  0.010  0.575  0.925-  43 1.59  23 1.75  11 2.98   6 3.03
  84  0.516  0.071  0.427-  44 1.59 208 1.86  14 2.95   3 2.97
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.98   4 3.01
  86  0.509  0.576  0.426-  46 1.60  18 1.75  16 2.97   1 3.03
  87  0.509  0.575  0.924-  47 1.60  19 1.75  15 2.98   2 3.03
  88  0.491  0.425  0.075-  32 1.59  28 1.76   2 2.96  15 3.02
  89  0.491  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.04
  90  0.491  0.924  0.076-  34 1.60  30 1.76   4 2.98  13 3.04
  91  0.489  0.925  0.574-  35 1.60  31 1.76   3 2.97  14 3.03
  92  0.991  0.425  0.076-  36 1.60  24 1.75   6 2.99  11 3.01
  93  0.991  0.426  0.575-  37 1.60  25 1.76   5 2.97  12 3.01
  94  0.990  0.925  0.074-  38 1.59  26 1.75   8 2.98   9 3.03
  95  0.990  0.924  0.576-  39 1.59  27 1.75   7 2.99  10 3.03
  96  0.353  0.171  0.164-  48 1.62  64 1.64   1 3.01  13 3.38
  97  0.351  0.177  0.674-  49 1.62  65 1.64   2 2.90  14 3.50
  98  0.354  0.673  0.168-  50 1.62  66 1.64   3 2.96  15 3.40
  99  0.354  0.675  0.669-  51 1.63  67 1.65   4 2.95  16 3.40
 100  0.854  0.173  0.169-  52 1.63  68 1.65   5 2.97   9 3.40
 101  0.857  0.173  0.669-  53 1.62  69 1.65   6 2.97  10 3.36
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.97  11 3.39
 103  0.854  0.672  0.668-  55 1.62  71 1.64   8 2.97  12 3.38
 104  0.147  0.328  0.332-  56 1.62  72 1.64   9 2.98   5 3.40
 105  0.146  0.328  0.832-  57 1.62  73 1.64  10 2.97   6 3.39
 106  0.141  0.825  0.331-  58 1.63  74 1.64  11 2.96   7 3.32
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.98   8 3.38
 108  0.646  0.328  0.333-  60 1.63  76 1.65  13 2.97   1 3.39
 109  0.646  0.328  0.833-  61 1.62  77 1.64  14 2.98   2 3.39
 110  0.648  0.827  0.332-  62 1.63  78 1.65  15 2.97   3 3.41
 111  0.645  0.827  0.831-  63 1.63  79 1.65  16 2.96   4 3.39
 112  0.385  0.160  0.007-  48 1.58  17 1.74  13 3.09
 113  0.389  0.164  0.518-  49 1.59 208 1.85  14 2.99
 114  0.385  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.385  0.660  0.509-  51 1.59  18 1.74  16 3.07
 116  0.885  0.158  0.008-  52 1.59  21 1.74   9 3.05
 117  0.888  0.159  0.509-  53 1.59  20 1.74  10 3.04
 118  0.885  0.659  0.008-  54 1.59  23 1.74  11 3.05
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.07
 120  0.115  0.342  0.492-  56 1.59  25 1.74   5 3.06
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.06
 122  0.114  0.839  0.492-  58 1.59  27 1.74   7 3.05
 123  0.114  0.839  0.992-  59 1.59  26 1.74   8 3.08
 124  0.615  0.340  0.492-  60 1.59  29 1.74   1 3.08
 125  0.615  0.341  0.993-  61 1.59  28 1.74   2 3.07
 126  0.615  0.842  0.491-  62 1.59  31 1.74   3 3.05
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.04
 128  0.374  0.003  0.154-  34 1.61  64 1.63  13 3.33
 129  0.374  0.006  0.652-  35 1.61  65 1.63  14 3.31
 130  0.374  0.504  0.154-  32 1.61  66 1.63  15 3.33
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.34
 133  0.874  0.003  0.655-  39 1.61  69 1.63  10 3.35
 134  0.874  0.503  0.154-  36 1.61  70 1.63  11 3.32
 135  0.875  0.503  0.655-  37 1.61  71 1.63  12 3.34
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.126  0.497  0.846-  43 1.61  73 1.63   6 3.33
 138  0.128  0.998  0.347-  40 1.61  74 1.63   7 3.36
 139  0.126  0.997  0.845-  41 1.61  75 1.63   8 3.34
 140  0.625  0.497  0.347-  46 1.61  76 1.63   1 3.31
 141  0.626  0.497  0.846-  47 1.61  77 1.63   2 3.34
 142  0.633  0.998  0.345-  44 1.60  78 1.62   3 3.42
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.33
 144  0.371  0.141  0.313-  64 1.60 208 1.85   1 2.90
 145  0.373  0.135  0.816-  65 1.60  17 1.74   2 2.99
 146  0.373  0.637  0.316-  66 1.60  18 1.75   3 2.96
 147  0.373  0.638  0.816-  67 1.60  19 1.75   4 2.95
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.96
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.95
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.127  0.363  0.185-  72 1.60  24 1.75   9 2.96
 153  0.127  0.364  0.684-  73 1.60  25 1.75  10 2.98
 154  0.123  0.862  0.183-  74 1.60  26 1.75  11 2.97
 155  0.127  0.862  0.685-  75 1.60  27 1.75  12 2.94
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.96
 157  0.628  0.363  0.685-  77 1.60  29 1.75  14 2.95
 158  0.630  0.862  0.184-  78 1.60  30 1.75  15 2.95
 159  0.626  0.864  0.684-  79 1.60  31 1.75  16 2.98
 160  0.364  0.321  0.127-  32 1.62  48 1.63   1 3.45
 161  0.362  0.324  0.631-  33 1.63  49 1.63   2 3.43
 162  0.364  0.820  0.128-  34 1.63  50 1.63   3 3.44
 163  0.362  0.822  0.627-  35 1.63  51 1.63   4 3.49
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.45
 165  0.868  0.321  0.629-  37 1.63  53 1.63   6 3.44
 166  0.864  0.820  0.127-  38 1.63  54 1.63   7 3.47
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.42
 168  0.137  0.180  0.373-  40 1.63  56 1.63   9 3.47
 169  0.135  0.180  0.871-  41 1.63  57 1.63  10 3.41
 170  0.135  0.679  0.372-  42 1.63  58 1.63  11 3.46
 171  0.136  0.679  0.872-  43 1.63  59 1.63  12 3.45
 172  0.637  0.179  0.373-  44 1.63  60 1.63  13 3.45
 173  0.636  0.179  0.873-  45 1.63  61 1.63  14 3.46
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.46
 175  0.636  0.680  0.872-  47 1.63  63 1.63  16 3.44
 176  0.298  0.469  0.344-  72 1.60  18 1.74   1 2.97
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.98
 178  0.295  0.960  0.340-  74 1.60 208 1.85   3 2.93
 179  0.298  0.967  0.844-  75 1.60  17 1.74   4 2.97
 180  0.798  0.468  0.344-  76 1.60  22 1.74   5 2.98
 181  0.798  0.468  0.844-  77 1.60  23 1.75   6 2.97
 182  0.802  0.966  0.343-  78 1.60  20 1.75   7 2.92
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.97
 184  0.201  0.031  0.154-  64 1.59  26 1.74   9 2.97
 185  0.201  0.031  0.657-  65 1.59  27 1.74  10 2.97
 186  0.202  0.532  0.157-  66 1.60  24 1.74  11 2.97
 187  0.203  0.533  0.657-  67 1.60  25 1.74  12 2.97
 188  0.702  0.032  0.157-  68 1.60  30 1.74  13 2.97
 189  0.702  0.033  0.656-  69 1.60  31 1.75  14 2.96
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.702  0.531  0.657-  71 1.60  29 1.74  16 2.99
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.05
 193  0.295  0.350  0.977-  57 1.63  32 1.63   2 3.03
 194  0.293  0.850  0.476-  58 1.63  35 1.63   3 3.06
 195  0.294  0.849  0.978-  59 1.63  34 1.63   4 3.05
 196  0.795  0.349  0.479-  60 1.63  37 1.63   5 3.06
 197  0.795  0.349  0.978-  61 1.63  36 1.63   6 3.05
 198  0.795  0.849  0.479-  62 1.63  39 1.63   7 3.05
 199  0.794  0.849  0.977-  63 1.63  38 1.63   8 3.05
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.05
 201  0.206  0.152  0.524-  49 1.62  40 1.63  10 3.04
 202  0.205  0.651  0.022-  50 1.63  43 1.63  11 3.05
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.04
 204  0.705  0.150  0.023-  52 1.63  45 1.63  13 3.05
 205  0.710  0.152  0.523-  53 1.62  44 1.62  14 3.08
 206  0.705  0.651  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.393  0.088  0.398- 144 1.85 113 1.85 178 1.85  84 1.86  64 3.12   3 3.68  14 3.70   1 4.27


  LATTYP: Found a triclinic cell.
 ALAT       =    16.0731484890
 B/A-ratio  =     1.5102828863
 C/A-ratio  =     1.0762127193
 COS(alpha) =     0.0023119112
 COS(beta)  =     0.3765635687
 COS(gamma) =     0.8111502438
  
  Lattice vectors:
  
 A1 = (   3.9687849250,   7.3020420025, -13.7577262352)
 A2 = (  18.6193670526,   7.3020420025, -13.7577262352)
 A3 = (  -7.0800728332,  -7.7345154870, -13.7577262352)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    3030.7490

  direct lattice vectors                    reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.429960998  0.352000372  0.361193814
     0.430519804  0.352147725  0.862971164
     0.430668862  0.851160230  0.361385949
     0.430867160  0.851705503  0.862684188
     0.930563651  0.351661483  0.361955417
     0.930684658  0.351691911  0.861717131
     0.930805384  0.850905621  0.362478278
     0.929852230  0.851217311  0.860785581
     0.069539863  0.148529970  0.137493979
     0.070351263  0.148071457  0.639049470
     0.068422457  0.647209205  0.137486308
     0.069678939  0.648665930  0.638439845
     0.569802445  0.148775605  0.138961338
     0.570682642  0.148909425  0.638184710
     0.569875890  0.648215326  0.137895783
     0.569134689  0.648238442  0.638517325
     0.391407529  0.086257228  0.896780717
     0.391214686  0.588472114  0.397560252
     0.391330897  0.588142147  0.896837788
     0.892814035  0.086608163  0.396745142
     0.890728611  0.087250174  0.896640753
     0.890966034  0.587461901  0.396930249
     0.891270633  0.587474528  0.897116550
     0.108966310  0.412576374  0.103214851
     0.109373745  0.413374497  0.603031945
     0.107250550  0.911593524  0.102115340
     0.108147869  0.911296591  0.603394893
     0.608669043  0.412459564  0.103684723
     0.608738131  0.411887766  0.603670021
     0.609014923  0.912152326  0.103006793
     0.608206818  0.913124546  0.602348860
     0.382856192  0.400641337  0.084699655
     0.382991442  0.401741521  0.586357586
     0.382745202  0.900046900  0.085514041
     0.381727536  0.901263675  0.583588077
     0.882969448  0.400023218  0.085373800
     0.884177993  0.400609190  0.585974847
     0.882312124  0.900023575  0.084555162
     0.882727303  0.899709354  0.586131407
     0.118481132  0.100599487  0.415503263
     0.116385863  0.099820202  0.913222080
     0.116601508  0.599417426  0.414842978
     0.117112572  0.599798277  0.914606962
     0.622402155  0.099433726  0.415479857
     0.617148068  0.099570595  0.915122636
     0.616769355  0.599921558  0.415364468
     0.617020306  0.600001171  0.914626015
     0.327203334  0.198714079  0.075951014
     0.327443432  0.202490284  0.583539914
     0.327664251  0.698343634  0.078138134
     0.327301423  0.699967933  0.578307159
     0.827870263  0.198097718  0.078374525
     0.831925839  0.198963189  0.579240594
     0.827627143  0.698286352  0.078102570
     0.827527263  0.697835058  0.578306826
     0.172885134  0.302092633  0.422147427
     0.172131675  0.302001889  0.921425141
     0.170256063  0.800716003  0.421246840
     0.171966084  0.801378837  0.922000016
     0.672562450  0.301537810  0.422801599
     0.672191341  0.301571903  0.922455789
     0.672465664  0.801659870  0.421937039
     0.671650538  0.801707618  0.921236831
     0.321060138  0.083369106  0.196274048
     0.321640468  0.083867127  0.699946414
     0.322537281  0.583688155  0.199390516
     0.322914297  0.585367282  0.699408172
     0.822420999  0.083276721  0.199429264
     0.822680470  0.083529866  0.699501520
     0.822420853  0.583406585  0.199369373
     0.822471176  0.583025698  0.699603537
     0.177660842  0.416692813  0.300887878
     0.177602157  0.416909420  0.800385654
     0.174260595  0.913650174  0.299289052
     0.177343816  0.916155736  0.800818784
     0.677163006  0.416523177  0.301419779
     0.677720040  0.416523554  0.801361647
     0.680950249  0.915375468  0.299855400
     0.677164830  0.916402636  0.800002522
     0.010919481  0.074680817  0.424739174
     0.009044299  0.074811901  0.923488240
     0.009030271  0.574646063  0.424680833
     0.009614524  0.575206865  0.924616458
     0.516118319  0.070778771  0.427025112
     0.509680079  0.074090348  0.925120800
     0.509349253  0.575712904  0.425620957
     0.509435015  0.575317694  0.924477762
     0.490579800  0.425341873  0.075152815
     0.490558092  0.424391156  0.576442557
     0.490536508  0.924416683  0.076047192
     0.489468262  0.924797578  0.573873176
     0.990606135  0.424938615  0.075594560
     0.991220865  0.426181989  0.575101566
     0.989508673  0.924797341  0.073980653
     0.990260865  0.924411213  0.576263182
     0.352951832  0.171280413  0.164480463
     0.350681921  0.176887425  0.673612242
     0.354074975  0.672520016  0.168074198
     0.353810604  0.675236350  0.669106236
     0.854113846  0.172536013  0.168568012
     0.856984313  0.172502968  0.668857114
     0.853601782  0.672388629  0.168083327
     0.854075560  0.671534823  0.667922391
     0.146738836  0.327505345  0.331899059
     0.145899508  0.328013940  0.831596134
     0.140555876  0.825290062  0.330600703
     0.145086746  0.827834968  0.832547701
     0.646263544  0.327669106  0.332935104
     0.645820745  0.327794683  0.832752306
     0.647693623  0.827137984  0.331572287
     0.645465826  0.827158803  0.830922463
     0.385128555  0.160037769  0.006719472
     0.389084500  0.163827958  0.518084076
     0.385129795  0.659594050  0.008128490
     0.384760428  0.660400616  0.508557091
     0.884934274  0.158293504  0.008263892
     0.888254167  0.158643113  0.508648365
     0.884937326  0.658661559  0.008267044
     0.884592118  0.658952050  0.507991531
     0.115400200  0.341600102  0.491845536
     0.115364500  0.341346748  0.991970931
     0.113627092  0.839496636  0.492024818
     0.114092904  0.839381281  0.991688676
     0.614656550  0.340076018  0.492391733
     0.615369926  0.340926840  0.992862533
     0.614670804  0.841551561  0.491207713
     0.614299506  0.841268170  0.991086321
     0.374140271  0.003416545  0.154169043
     0.374137297  0.005667246  0.651548633
     0.374116424  0.503587061  0.153618867
     0.375308716  0.506344518  0.653078283
     0.873912028  0.003142328  0.153638229
     0.873992205  0.002650951  0.655091011
     0.874079210  0.503200438  0.153883204
     0.874708893  0.503035646  0.655098708
     0.125398246  0.496243862  0.346322548
     0.125535059  0.496646709  0.845745745
     0.128054228  0.997901366  0.347202888
     0.125682882  0.996904064  0.844827144
     0.625237748  0.496519653  0.346779194
     0.626023933  0.496911473  0.846182366
     0.632504384  0.998213494  0.345416146
     0.626006086  0.996735119  0.846125472
     0.371330860  0.141117948  0.312655472
     0.373025946  0.135075293  0.815640179
     0.373205997  0.636957876  0.315538697
     0.373327809  0.637565914  0.815531690
     0.872950916  0.135968448  0.315563319
     0.871961004  0.136943406  0.815736837
     0.873085059  0.636687454  0.315527363
     0.872603896  0.636709884  0.815783135
     0.127332577  0.363463354  0.184691874
     0.127417842  0.363959876  0.684256012
     0.123301510  0.862113461  0.183410721
     0.127114224  0.861980706  0.684609521
     0.626369371  0.363303788  0.185233701
     0.627541194  0.362934007  0.685182234
     0.629534361  0.862198581  0.183722212
     0.626454423  0.863966187  0.683901344
     0.363696484  0.320796903  0.126910199
     0.362316034  0.324379999  0.631301553
     0.363566583  0.820460655  0.128078532
     0.362310034  0.821971608  0.626588609
     0.864240003  0.320211743  0.127794505
     0.868175191  0.321043129  0.628939870
     0.863981492  0.820349087  0.127143922
     0.863889033  0.819952453  0.628596789
     0.136880290  0.180028223  0.372693115
     0.135092818  0.179753064  0.870897118
     0.135369854  0.678781688  0.371978164
     0.136364649  0.679329318  0.871941434
     0.636801202  0.179474658  0.372924915
     0.635618598  0.179448609  0.872771008
     0.635784252  0.679528689  0.372768900
     0.635641762  0.679638823  0.872004344
     0.298029125  0.468887653  0.343956209
     0.297986790  0.468730059  0.843443900
     0.295122734  0.960405555  0.340353319
     0.297867532  0.967030431  0.844073878
     0.797548167  0.468086707  0.343667182
     0.798179109  0.467877565  0.844008142
     0.801532704  0.965701560  0.342641999
     0.797626324  0.967570548  0.842646595
     0.200861301  0.030707913  0.154209383
     0.201420444  0.030666524  0.656858447
     0.202111865  0.532183409  0.156872308
     0.202582007  0.532944658  0.656522342
     0.701953355  0.031920595  0.156657154
     0.702058416  0.032596991  0.655749323
     0.702014771  0.531920658  0.157072745
     0.702075299  0.531299396  0.656619568
     0.295204051  0.349655736  0.478413846
     0.294616340  0.349564649  0.977083013
     0.292837089  0.849987745  0.476218244
     0.294414716  0.849483123  0.978060960
     0.794944148  0.349274328  0.478931893
     0.794675266  0.349013320  0.977886393
     0.794687802  0.849024925  0.478587989
     0.793920817  0.849481087  0.977239673
     0.204863444  0.151279490  0.020585133
     0.205847106  0.152400759  0.523551867
     0.205302495  0.650502995  0.022129511
     0.204890993  0.650799836  0.522343472
     0.705481362  0.150497003  0.022586766
     0.710091007  0.151743533  0.523049861
     0.705231233  0.650865211  0.022158245
     0.705117904  0.650491402  0.522755719
     0.392524354  0.088297425  0.398181331

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208

----------------------------------------------------------------------------------------



 KPOINTS: Num irrep kpoints: 1                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.068256673  0.016349602  0.028368171     1.000000000  0.000000000 -0.000000000
    -0.000000000  0.066504584  0.035297931     0.000000000  1.000000000  0.000000000
     0.000000000 -0.000000000  0.072686430     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.075703607  0.075291458  0.072686430

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    768
   number of dos      NEDOS =    301   number of ions     NIONS =    208
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 680400
   max r-space proj   IRMAX =   4888   max aug-charges    IRDMAX=  18786
   dimension x,y,z NGX =    84 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  180 NGZF=  180
   support grid    NGXF=   168 NGYF=  180 NGZF=  180
   ions per type =              16  15  48 128   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.53,  9.68,  9.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.06, 19.35, 18.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  K16 Al15 Fe1 Si48 O128                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.491E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1124.0000    total number of electrons
   NUPDOWN=       5.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.33E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.57        98.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.176198  2.222691 18.822854  1.383441
  Thomas-Fermi vector in A             =   2.312565

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.3850 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.6150 LDA exchange part
   AGGAX   =    0.6150 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          206
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors


 k-points in units of 2pi/SCALE and weight: Num irrep kpoints: 1                    
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Num irrep kpoints: 1                    
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.42996100  0.35200037  0.36119381
   0.43051980  0.35214772  0.86297116
   0.43066886  0.85116023  0.36138595
   0.43086716  0.85170550  0.86268419
   0.93056365  0.35166148  0.36195542
   0.93068466  0.35169191  0.86171713
   0.93080538  0.85090562  0.36247828
   0.92985223  0.85121731  0.86078558
   0.06953986  0.14852997  0.13749398
   0.07035126  0.14807146  0.63904947
   0.06842246  0.64720920  0.13748631
   0.06967894  0.64866593  0.63843984
   0.56980245  0.14877560  0.13896134
   0.57068264  0.14890942  0.63818471
   0.56987589  0.64821533  0.13789578
   0.56913469  0.64823844  0.63851733
   0.39140753  0.08625723  0.89678072
   0.39121469  0.58847211  0.39756025
   0.39133090  0.58814215  0.89683779
   0.89281403  0.08660816  0.39674514
   0.89072861  0.08725017  0.89664075
   0.89096603  0.58746190  0.39693025
   0.89127063  0.58747453  0.89711655
   0.10896631  0.41257637  0.10321485
   0.10937374  0.41337450  0.60303195
   0.10725055  0.91159352  0.10211534
   0.10814787  0.91129659  0.60339489
   0.60866904  0.41245956  0.10368472
   0.60873813  0.41188777  0.60367002
   0.60901492  0.91215233  0.10300679
   0.60820682  0.91312455  0.60234886
   0.38285619  0.40064134  0.08469965
   0.38299144  0.40174152  0.58635759
   0.38274520  0.90004690  0.08551404
   0.38172754  0.90126368  0.58358808
   0.88296945  0.40002322  0.08537380
   0.88417799  0.40060919  0.58597485
   0.88231212  0.90002357  0.08455516
   0.88272730  0.89970935  0.58613141
   0.11848113  0.10059949  0.41550326
   0.11638586  0.09982020  0.91322208
   0.11660151  0.59941743  0.41484298
   0.11711257  0.59979828  0.91460696
   0.62240215  0.09943373  0.41547986
   0.61714807  0.09957060  0.91512264
   0.61676936  0.59992156  0.41536447
   0.61702031  0.60000117  0.91462601
   0.32720333  0.19871408  0.07595101
   0.32744343  0.20249028  0.58353991
   0.32766425  0.69834363  0.07813813
   0.32730142  0.69996793  0.57830716
   0.82787026  0.19809772  0.07837453
   0.83192584  0.19896319  0.57924059
   0.82762714  0.69828635  0.07810257
   0.82752726  0.69783506  0.57830683
   0.17288513  0.30209263  0.42214743
   0.17213167  0.30200189  0.92142514
   0.17025606  0.80071600  0.42124684
   0.17196608  0.80137884  0.92200002
   0.67256245  0.30153781  0.42280160
   0.67219134  0.30157190  0.92245579
   0.67246566  0.80165987  0.42193704
   0.67165054  0.80170762  0.92123683
   0.32106014  0.08336911  0.19627405
   0.32164047  0.08386713  0.69994641
   0.32253728  0.58368815  0.19939052
   0.32291430  0.58536728  0.69940817
   0.82242100  0.08327672  0.19942926
   0.82268047  0.08352987  0.69950152
   0.82242085  0.58340658  0.19936937
   0.82247118  0.58302570  0.69960354
   0.17766084  0.41669281  0.30088788
   0.17760216  0.41690942  0.80038565
   0.17426059  0.91365017  0.29928905
   0.17734382  0.91615574  0.80081878
   0.67716301  0.41652318  0.30141978
   0.67772004  0.41652355  0.80136165
   0.68095025  0.91537547  0.29985540
   0.67716483  0.91640264  0.80000252
   0.01091948  0.07468082  0.42473917
   0.00904430  0.07481190  0.92348824
   0.00903027  0.57464606  0.42468083
   0.00961452  0.57520687  0.92461646
   0.51611832  0.07077877  0.42702511
   0.50968008  0.07409035  0.92512080
   0.50934925  0.57571290  0.42562096
   0.50943502  0.57531769  0.92447776
   0.49057980  0.42534187  0.07515281
   0.49055809  0.42439116  0.57644256
   0.49053651  0.92441668  0.07604719
   0.48946826  0.92479758  0.57387318
   0.99060614  0.42493861  0.07559456
   0.99122086  0.42618199  0.57510157
   0.98950867  0.92479734  0.07398065
   0.99026086  0.92441121  0.57626318
   0.35295183  0.17128041  0.16448046
   0.35068192  0.17688742  0.67361224
   0.35407497  0.67252002  0.16807420
   0.35381060  0.67523635  0.66910624
   0.85411385  0.17253601  0.16856801
   0.85698431  0.17250297  0.66885711
   0.85360178  0.67238863  0.16808333
   0.85407556  0.67153482  0.66792239
   0.14673884  0.32750535  0.33189906
   0.14589951  0.32801394  0.83159613
   0.14055588  0.82529006  0.33060070
   0.14508675  0.82783497  0.83254770
   0.64626354  0.32766911  0.33293510
   0.64582074  0.32779468  0.83275231
   0.64769362  0.82713798  0.33157229
   0.64546583  0.82715880  0.83092246
   0.38512855  0.16003777  0.00671947
   0.38908450  0.16382796  0.51808408
   0.38512979  0.65959405  0.00812849
   0.38476043  0.66040062  0.50855709
   0.88493427  0.15829350  0.00826389
   0.88825417  0.15864311  0.50864837
   0.88493733  0.65866156  0.00826704
   0.88459212  0.65895205  0.50799153
   0.11540020  0.34160010  0.49184554
   0.11536450  0.34134675  0.99197093
   0.11362709  0.83949664  0.49202482
   0.11409290  0.83938128  0.99168868
   0.61465655  0.34007602  0.49239173
   0.61536993  0.34092684  0.99286253
   0.61467080  0.84155156  0.49120771
   0.61429951  0.84126817  0.99108632
   0.37414027  0.00341655  0.15416904
   0.37413730  0.00566725  0.65154863
   0.37411642  0.50358706  0.15361887
   0.37530872  0.50634452  0.65307828
   0.87391203  0.00314233  0.15363823
   0.87399221  0.00265095  0.65509101
   0.87407921  0.50320044  0.15388320
   0.87470889  0.50303565  0.65509871
   0.12539825  0.49624386  0.34632255
   0.12553506  0.49664671  0.84574574
   0.12805423  0.99790137  0.34720289
   0.12568288  0.99690406  0.84482714
   0.62523775  0.49651965  0.34677919
   0.62602393  0.49691147  0.84618237
   0.63250438  0.99821349  0.34541615
   0.62600609  0.99673512  0.84612547
   0.37133086  0.14111795  0.31265547
   0.37302595  0.13507529  0.81564018
   0.37320600  0.63695788  0.31553870
   0.37332781  0.63756591  0.81553169
   0.87295092  0.13596845  0.31556332
   0.87196100  0.13694341  0.81573684
   0.87308506  0.63668745  0.31552736
   0.87260390  0.63670988  0.81578313
   0.12733258  0.36346335  0.18469187
   0.12741784  0.36395988  0.68425601
   0.12330151  0.86211346  0.18341072
   0.12711422  0.86198071  0.68460952
   0.62636937  0.36330379  0.18523370
   0.62754119  0.36293401  0.68518223
   0.62953436  0.86219858  0.18372221
   0.62645442  0.86396619  0.68390134
   0.36369648  0.32079690  0.12691020
   0.36231603  0.32438000  0.63130155
   0.36356658  0.82046065  0.12807853
   0.36231003  0.82197161  0.62658861
   0.86424000  0.32021174  0.12779450
   0.86817519  0.32104313  0.62893987
   0.86398149  0.82034909  0.12714392
   0.86388903  0.81995245  0.62859679
   0.13688029  0.18002822  0.37269311
   0.13509282  0.17975306  0.87089712
   0.13536985  0.67878169  0.37197816
   0.13636465  0.67932932  0.87194143
   0.63680120  0.17947466  0.37292491
   0.63561860  0.17944861  0.87277101
   0.63578425  0.67952869  0.37276890
   0.63564176  0.67963882  0.87200434
   0.29802913  0.46888765  0.34395621
   0.29798679  0.46873006  0.84344390
   0.29512273  0.96040556  0.34035332
   0.29786753  0.96703043  0.84407388
   0.79754817  0.46808671  0.34366718
   0.79817911  0.46787756  0.84400814
   0.80153270  0.96570156  0.34264200
   0.79762632  0.96757055  0.84264660
   0.20086130  0.03070791  0.15420938
   0.20142044  0.03066652  0.65685845
   0.20211186  0.53218341  0.15687231
   0.20258201  0.53294466  0.65652234
   0.70195336  0.03192060  0.15665715
   0.70205842  0.03259699  0.65574932
   0.70201477  0.53192066  0.15707274
   0.70207530  0.53129940  0.65661957
   0.29520405  0.34965574  0.47841385
   0.29461634  0.34956465  0.97708301
   0.29283709  0.84998775  0.47621824
   0.29441472  0.84948312  0.97806096
   0.79494415  0.34927433  0.47893189
   0.79467527  0.34901332  0.97788639
   0.79468780  0.84902492  0.47858799
   0.79392082  0.84948109  0.97723967
   0.20486344  0.15127949  0.02058513
   0.20584711  0.15240076  0.52355187
   0.20530249  0.65050299  0.02212951
   0.20489099  0.65079984  0.52234347
   0.70548136  0.15049700  0.02258677
   0.71009101  0.15174353  0.52304986
   0.70523123  0.65086521  0.02215824
   0.70511790  0.65049140  0.52275572
   0.39252435  0.08829743  0.39818133

 position of ions in cartesian coordinates  (Angst):
   3.59787003  2.65542143  4.96920562
   1.61407976 -1.00636218 11.87252103
   1.80964188 10.15966435  4.97184896
  -0.17896174  6.50736259 11.86857288
  10.93018826  2.64476445  4.97968353
   8.94840473 -1.00405905 11.85526838
   9.13351489 10.14785967  4.98687691
   7.14075349  6.51388556 11.84245237
  -0.06184857  1.22939262  1.89160453
  -2.03887552 -2.43988110  8.79186766
  -1.87429392  8.72786762  1.89149898
  -3.84930930  5.09178798  8.78348060
   7.26058114  1.22237141  1.91179204
   5.29168435 -2.42096643  8.77997053
   5.46704190  8.74000622  1.89713242
   3.46924038  5.08479427  8.78454656
   1.86454359 -5.25131869 12.33766359
   2.03417740  5.94559311  5.46952512
   0.05554325  2.29488601 12.33844877
  11.19371047 -1.59476106  5.45831104
   9.17686728 -5.23536618 12.33573801
   9.36196442  5.93500330  5.46085770
   7.38124964  2.28281178 12.34228389
  -0.29920406  5.45004920  1.42000166
  -2.27977606  1.81236480  8.29634841
  -2.11729944 12.96157793  1.40487489
  -4.09255445  9.29674873  8.30134174
   7.02028778  5.44486175  1.42646603
   5.03902529  1.78535023  8.30512688
   5.22829008 12.96347096  1.41713926
   3.23116793  9.33187306  8.28695072
   3.82991171  5.40578605  1.16527466
   1.83695820  1.75920175  8.06694715
   2.02633232 12.90917983  1.17647877
   0.03029171  9.29051841  8.02884500
  11.15641279  5.39156903  1.17454937
   9.18523028  1.74497017  8.06168152
   9.34916813 12.91583088  1.16328677
   7.36573426  9.24857527  8.06383544
  -0.27555717 -1.52135231  5.71638015
  -2.27878624 -5.16743379 12.56385937
  -2.09707894  5.98397373  5.70729612
  -4.07441904  2.34040282 12.58291220
   7.11147081 -1.53871043  5.71605813
   5.05102769 -5.18506495 12.59000670
   5.22678575  5.98774621  5.71447064
   3.24871390  2.34331452 12.58317432
   3.77657274  2.43337818  1.04491326
   1.75197830 -1.21627617  8.02818238
   1.97511729  9.93011627  1.07500305
  -0.02111192  6.30228490  7.95619158
  11.10423626  2.40641365  1.07825526
   9.17270592 -1.23791771  7.96903351
   9.30021216  9.92951464  1.07451378
   7.31517118  6.27021623  7.95618699
  -0.23059888  1.45989501  5.80778873
  -2.22283653 -2.18721631 12.67671483
  -2.06144602  8.96405009  5.79539870
  -4.02616221  5.31749610 12.68462381
   7.08936672  1.44677557  5.81678865
   5.10078695 -2.20120767 12.69089421
   5.29007819  8.97320274  5.80489427
   3.29635065  5.32801266 12.67412412
   3.62447589 -0.17961699  2.70028463
   1.63221704 -3.84996524  9.62967115
   1.83173699  7.32070258  2.74316013
  -0.15324979  3.69480094  9.62226616
  10.95751475 -0.20404567  2.74369322
   8.97572515 -3.85178785  9.62355041
   9.15642038  7.31662312  2.74286925
   7.17320768  3.65816501  9.62495393
  -0.09213718  4.06852951  4.13953306
  -2.07617635  0.42443280 11.01148671
  -1.92551082 11.55273214  4.11753685
  -3.87982782  7.92821600 11.01744560
   7.22436028  4.06209481  4.14685080
   5.24835805  0.41150396 11.02491415
   5.48932583 11.57453913  4.12532850
   3.44519130  7.93788891 11.00621569
  -1.79470139 -1.97852089  5.84344528
  -3.80207381 -5.61843647 12.70509839
  -3.62288489  5.53966128  5.84264264
  -5.60048207  1.89754289 12.72062010
   5.61173737 -2.05388625  5.87489459
   3.52865136 -5.64120716 12.72755870
   3.69950582  5.54883807  5.85557661
   1.72233037  1.90022213 12.71871196
   5.35705010  5.84690852  1.03393185
   3.37064511  2.17217425  7.93053889
   3.55533636 13.34474481  1.04623645
   1.56254978  9.71532592  7.89519005
  12.68242622  5.83761926  1.04000926
  10.70451820  2.20889419  7.91208991
  10.87239967 13.36555855  1.01780557
   8.89135910  9.69206439  7.92807109
   3.90125739  1.37442453  2.26287718
   1.82717243 -2.25896696  9.26737282
   2.09812242  8.88510102  2.31231881
   0.09597735  5.26738835  9.20538042
  11.22282770  1.36345698  2.31911257
   9.27946088 -2.29017194  9.20195307
   9.41691793  8.88305875  2.31244440
   7.44318048  5.22037462  9.18909340
  -0.34701060  2.50101209  4.56617639
  -2.34432928 -1.14014943 11.44087194
  -2.22532501  9.99546124  4.54831396
  -4.16023086  6.36848980 11.45396335
   6.96661550  2.49590923  4.58043002
   4.97600897 -1.15188872 11.45677825
   5.19402649 10.01615308  4.56168075
   3.17949953  6.37019017 11.43160377
   5.03927745  2.35735124  0.09244466
   3.05408701 -1.31966318  7.12765888
   3.23443950  9.85866928  0.11182953
   1.24002954  6.21664660  6.99658923
  12.36187508  2.31984608  0.11369236
  10.42333589 -1.32872544  6.99784496
  10.55971947  9.84363609  0.11373573
   8.57031668  6.19899489  6.98880841
  -1.49169845  1.54501281  6.76667623
  -3.47619909 -2.11073341 13.64726451
  -3.31167312  9.03035353  6.76914275
  -5.28749161  5.38005252 13.64338131
   5.82601930  1.51810748  6.77419066
   3.84714527 -2.12355789 13.65953092
   4.02475056  9.06721907  6.75790125
   2.03642085  5.41282325 13.63509428
   4.85720354 -1.07437574  2.12101548
   2.87506094 -4.67241962  8.96382773
   3.05756136  6.45048437  2.11344632
   1.08285053  2.84487340  8.98487223
  12.18224505 -1.07462300  2.11371270
  10.19503126 -4.74364091  9.01256279
  10.38265063  6.44274070  2.11708300
   8.40325285  2.78036613  9.01266868
  -1.32465602  4.93293757  4.76461081
  -3.30620583  1.29218583 11.63553842
  -3.09607027 12.46971119  4.77672229
  -5.10218351  8.82104199 11.62290056
   5.99547801  4.93375007  4.77089321
   4.02356106  1.29297875 11.64154534
   4.30038517 12.48745138  4.75214077
   2.22329838  8.80902118 11.64076261
   3.69108299 -0.16109524  4.30142839
   1.74144284 -3.92477143 11.22135429
   1.92123319  7.27357690  4.34109500
  -0.06353685  3.63174987 11.21986173
  11.04711527 -0.25975923  4.34143375
   9.04401984 -3.89738725 11.22268408
   9.24577141  7.26959344  4.34093908
   7.25323373  3.61704206 11.22332104
  -0.17660076  4.11660980  2.54094024
  -2.15980255  0.47623746  9.41380689
  -2.02657386 11.62394582  2.52331449
  -3.95938749  7.96217496  9.41867037
   7.13300309  4.11025402  2.54839455
   5.16731462  0.45404860  9.42654960
   5.38848928 11.62295122  2.52759989
   3.35189656  7.99720090  9.40892747
   3.66926391  3.89697746  1.74599578
   1.63431337  0.26776805  8.68527394
   1.86307281 11.40166899  1.76206938
  -0.13925769  7.78424700  8.62043454
  11.00111580  3.88172144  1.75816181
   9.06683600  0.23483812  8.65278255
   9.19855363 11.40681595  1.74921127
   7.20846903  7.73922205  8.64806253
  -0.12217492 -0.01441606  5.12740984
  -2.12463592 -3.65646006 11.98156413
  -1.93783871  7.49033969  5.11757375
  -3.90948349  3.84782137 11.99593155
   7.20303128 -0.02443238  5.13059888
   5.20201763 -3.67472122 12.00734459
   5.38769478  7.49579804  5.12845247
   3.40385243  3.85201588 11.99679704
   1.31240787  4.53887347  4.73205535
  -0.67000397  0.88922370 11.60387027
  -0.48618536 11.95591911  4.68248779
  -2.46899201  8.37734576 11.61253734
   8.63468450  4.52894048  4.72807900
   6.65893577  0.87228499 11.61163296
   6.90485746 12.01884076  4.71397482
   4.85648445  8.39588933 11.59290117
   2.22010967 -0.66430209  2.12157048
   0.23354449 -4.33528902  9.03687869
   0.42168607  6.85671823  2.15820627
  -1.55717140  3.21969926  9.03225465
   9.54731754 -0.66394125  2.15524623
   7.56563107 -4.29816258  9.02161967
   7.74570552  6.85130377  2.16096382
   5.76623600  3.19425025  9.03359225
   1.16682595  1.76422057  6.58188672
  -0.82056696 -1.87845225 13.44244060
  -0.66119554  9.30352397  6.55168023
  -2.62797068  5.63145960 13.45589494
   8.48762700  1.75470271  6.58901387
   6.50438470 -1.89260866 13.45349328
   6.68527235  9.27174250  6.58428253
   4.69335132  5.63742606 13.44459589
   2.37480372  2.12440925  0.28320462
   0.38900965 -1.53141495  7.20288325
   0.57704130  9.61973506  0.30445175
  -1.41529821  5.97161518  7.18625849
   9.70402189  2.09802733  0.31074254
   7.78083583 -1.53763170  7.19597680
   7.89986970  9.62497173  0.30484706
   5.91279201  5.96396714  7.19193006
   3.85239123 -1.57984749  5.47806974



--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   81615

 maximum and minimum number of plane-waves per node :     81615    81615

 maximum number of plane-waves:     81615
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   28   IZMAX=   29
   IXMIN=  -27   IYMIN=  -28   IZMIN=  -29


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 56; NGY = 60; NGZ = 64


 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.807 (default was   1.338)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   1.405 (default was   1.041)
       energy cutoff for augmentation   2080.0
 for species   3 augmentation radius   1.335 (default was   0.989)
       energy cutoff for augmentation   2080.0
 for species   4 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2080.0
 for species   5 augmentation radius   1.364 (default was   1.010)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange         1766
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   227151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59808. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      8.3167: real time     15.8790
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator         4700
 Maximum index for augmentation-charges          800 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0141: real time      0.0141


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2427
    SETDIJ:  cpu time      2.6999: real time      2.7110
    TRIAL :  cpu time     97.4001: real time     99.8313
    CORREC:  cpu time     92.5327: real time     93.0607
    CHARGE:  cpu time      0.2546: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time    193.1450: real time    196.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095013E+04  (-0.3297314E-06)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880632 magnetization       3.6199743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.81710498
  -exchange      EXHF   =      4799.36249635
  -V(xc)+E(xc)   XCENC  =      1966.93834317
  PAW double counting   =    318708.83919146  -317831.25223722
  entropy T*S    EENTRO =        -0.03286747
  eigenvalues    EBANDS =    -10849.57984130
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01347425 eV

  energy without entropy =    -2094.98060678  energy(sigma->0) =    -2094.99704052
  exchange ACFDT corr.  =        -0.12508332  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2431
    SETDIJ:  cpu time      2.7026: real time      2.7134
    TRIAL :  cpu time     85.6148: real time     86.0767
    CORREC:  cpu time     86.5408: real time     87.0124
    EDDIAG:  cpu time     83.1016: real time     83.5461
    CHARGE:  cpu time      0.3050: real time      0.3064
    --------------------------------------------
      LOOP:  cpu time    258.5176: real time    259.9125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3300165E-06  (-0.2457753E-06)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9881221 magnetization       3.6199814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.82874422
  -exchange      EXHF   =      4799.36421845
  -V(xc)+E(xc)   XCENC  =      1966.93876761
  PAW double counting   =    318708.66390427  -317831.07742869
  entropy T*S    EENTRO =        -0.03286675
  eigenvalues    EBANDS =    -10849.56898549
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01347458 eV

  energy without entropy =    -2094.98060784  energy(sigma->0) =    -2094.99704121
  exchange ACFDT corr.  =        -0.12507797  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9496


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.1948       2  -5.1738       3  -5.1445       4  -5.1621       5  -5.1911
       6  -5.2092       7  -5.1483       8  -5.1866       9  -5.1825      10  -5.1894
      11  -5.1896      12  -5.1694      13  -5.1993      14  -5.1766      15  -5.1765
      16  -5.2141      17 -70.7730      18 -70.8515      19 -70.8427      20 -70.7928
      21 -70.8514      22 -70.8332      23 -70.8574      24 -70.8522      25 -70.8343
      26 -70.7776      27 -70.8175      28 -70.8428      29 -70.8720      30 -70.8202
      31 -70.8863      32 -82.0216      33 -82.0682      34 -82.0157      35 -82.0603
      36 -82.0375      37 -82.0285      38 -81.9975      39 -82.0161      40 -82.0429
      41 -82.0197      42 -82.0186      43 -82.0085      44 -81.9613      45 -82.0279
      46 -82.0335      47 -82.0396      48 -81.9593      49 -82.0556      50 -82.0113
      51 -82.0320      52 -82.0265      53 -81.9880      54 -82.0205      55 -82.0202
      56 -82.0231      57 -82.0317      58 -82.0332      59 -81.9833      60 -82.0349
      61 -82.0322      62 -82.0226      63 -82.0168      64 -81.6802      65 -81.7308
      66 -81.7453      67 -81.7494      68 -81.7163      69 -81.7676      70 -81.7468
      71 -81.7543      72 -81.7456      73 -81.7316      74 -81.7698      75 -81.7331
      76 -81.7513      77 -81.7999      78 -81.6907      79 -81.7591      80 -63.4522
      81 -63.4790      82 -63.4715      83 -63.4751      84 -63.5426      85 -63.4804
      86 -63.4866      87 -63.4800      88 -63.4824      89 -63.5161      90 -63.4536
      91 -63.4924      92 -63.4858      93 -63.4655      94 -63.4419      95 -63.4637
      96 -64.2540      97 -64.3319      98 -64.2960      99 -64.3023     100 -64.2861
     101 -64.3113     102 -64.2973     103 -64.3094     104 -64.2992     105 -64.2981
     106 -64.3351     107 -64.2807     108 -64.3032     109 -64.3334     110 -64.2896
     111 -64.3075     112 -63.3887     113 -63.6334     114 -63.4055     115 -63.4232
     116 -63.4281     117 -63.3846     118 -63.4252     119 -63.4143     120 -63.4082
     121 -63.4258     122 -63.4142     123 -63.3424     124 -63.4225     125 -63.4130
     126 -63.4241     127 -63.3966     128 -64.1979     129 -64.2217     130 -64.2034
     131 -64.2253     132 -64.1718     133 -64.2038     134 -64.2073     135 -64.2048
     136 -64.2010     137 -64.1847     138 -64.2777     139 -64.1984     140 -64.2066
     141 -64.2383     142 -64.1643     143 -64.2060     144 -63.3976     145 -63.2595
     146 -63.2999     147 -63.2910     148 -63.2616     149 -63.3165     150 -63.2902
     151 -63.3062     152 -63.2996     153 -63.2919     154 -63.2812     155 -63.2806
     156 -63.2938     157 -63.3839     158 -63.2282     159 -63.3199     160 -64.1552
     161 -64.2671     162 -64.1525     163 -64.1697     164 -64.1730     165 -64.1696
     166 -64.1469     167 -64.1646     168 -64.1740     169 -64.1687     170 -64.1649
     171 -64.1377     172 -64.1796     173 -64.1720     174 -64.1665     175 -64.1716
     176 -63.3000     177 -63.2920     178 -63.5291     179 -63.2874     180 -63.2945
     181 -63.3776     182 -63.2155     183 -63.3194     184 -63.1714     185 -63.2866
     186 -63.3001     187 -63.2890     188 -63.2566     189 -63.3342     190 -63.2912
     191 -63.3191     192 -64.2743     193 -64.2652     194 -64.2654     195 -64.2329
     196 -64.2628     197 -64.2594     198 -64.2501     199 -64.2419     200 -64.2373
     201 -64.3314     202 -64.2433     203 -64.2484     204 -64.2554     205 -64.2319
     206 -64.2572     207 -64.2593     208 -42.1714



 E-fermi :  -1.7031     XC(G=0):  -6.3556     alpha+bet : -9.1563

 Fermi energy:        -1.7054829696

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7323      1.00000
      2     -23.7031      1.00000
      3     -23.6904      1.00000
      4     -23.6843      1.00000
      5     -23.5737      1.00000
      6     -23.5526      1.00000
      7     -23.5510      1.00000
      8     -23.5362      1.00000
      9     -23.3358      1.00000
     10     -23.3094      1.00000
     11     -23.2881      1.00000
     12     -23.2836      1.00000
     13     -23.2785      1.00000
     14     -23.2571      1.00000
     15     -23.2429      1.00000
     16     -23.2249      1.00000
     17     -23.0605      1.00000
     18     -23.0381      1.00000
     19     -23.0114      1.00000
     20     -23.0021      1.00000
     21     -22.9790      1.00000
     22     -22.9596      1.00000
     23     -22.9576      1.00000
     24     -22.9562      1.00000
     25     -22.9403      1.00000
     26     -22.9345      1.00000
     27     -22.9273      1.00000
     28     -22.9136      1.00000
     29     -22.6170      1.00000
     30     -22.5852      1.00000
     31     -22.5568      1.00000
     32     -22.5446      1.00000
     33     -22.4414      1.00000
     34     -22.3737      1.00000
     35     -22.3480      1.00000
     36     -22.3437      1.00000
     37     -22.3395      1.00000
     38     -22.3274      1.00000
     39     -22.3089      1.00000
     40     -22.3023      1.00000
     41     -22.2922      1.00000
     42     -22.2832      1.00000
     43     -22.2766      1.00000
     44     -22.2590      1.00000
     45     -21.8639      1.00000
     46     -21.8563      1.00000
     47     -21.8353      1.00000
     48     -21.8284      1.00000
     49     -21.8260      1.00000
     50     -21.8199      1.00000
     51     -21.8127      1.00000
     52     -21.8118      1.00000
     53     -21.8082      1.00000
     54     -21.8073      1.00000
     55     -21.8061      1.00000
     56     -21.8040      1.00000
     57     -21.8033      1.00000
     58     -21.8016      1.00000
     59     -21.8005      1.00000
     60     -21.7961      1.00000
     61     -21.7926      1.00000
     62     -21.7914      1.00000
     63     -21.7852      1.00000
     64     -21.7801      1.00000
     65     -21.7661      1.00000
     66     -21.5669      1.00000
     67     -21.5537      1.00000
     68     -21.5481      1.00000
     69     -21.5204      1.00000
     70     -21.4885      1.00000
     71     -21.4625      1.00000
     72     -21.4316      1.00000
     73     -21.4243      1.00000
     74     -21.4166      1.00000
     75     -21.3966      1.00000
     76     -21.3917      1.00000
     77     -21.3894      1.00000
     78     -21.3789      1.00000
     79     -21.3688      1.00000
     80     -21.3291      1.00000
     81     -21.3162      1.00000
     82     -21.2187      1.00000
     83     -21.2113      1.00000
     84     -21.1783      1.00000
     85     -21.1710      1.00000
     86     -21.1571      1.00000
     87     -21.1408      1.00000
     88     -21.1286      1.00000
     89     -21.1241      1.00000
     90     -21.1145      1.00000
     91     -21.1006      1.00000
     92     -21.0961      1.00000
     93     -21.0842      1.00000
     94     -21.0783      1.00000
     95     -21.0620      1.00000
     96     -21.0508      1.00000
     97     -21.0386      1.00000
     98     -21.0267      1.00000
     99     -21.0222      1.00000
    100     -21.0141      1.00000
    101     -21.0003      1.00000
    102     -20.9880      1.00000
    103     -20.9792      1.00000
    104     -20.9746      1.00000
    105     -20.9700      1.00000
    106     -20.9669      1.00000
    107     -20.9664      1.00000
    108     -20.9602      1.00000
    109     -20.9534      1.00000
    110     -20.9509      1.00000
    111     -20.9416      1.00000
    112     -20.9181      1.00000
    113     -20.8821      1.00000
    114     -20.8643      1.00000
    115     -20.8576      1.00000
    116     -20.8505      1.00000
    117     -20.8453      1.00000
    118     -20.8374      1.00000
    119     -20.8040      1.00000
    120     -20.7776      1.00000
    121     -20.7391      1.00000
    122     -20.7188      1.00000
    123     -20.7116      1.00000
    124     -20.7092      1.00000
    125     -20.7081      1.00000
    126     -20.6890      1.00000
    127     -20.6483      1.00000
    128     -20.6123      1.00000
    129     -13.4932      1.00000
    130     -13.4890      1.00000
    131     -13.4803      1.00000
    132     -13.4739      1.00000
    133     -13.4723      1.00000
    134     -13.4703      1.00000
    135     -13.4684      1.00000
    136     -13.4662      1.00000
    137     -13.4648      1.00000
    138     -13.4606      1.00000
    139     -13.4587      1.00000
    140     -13.4582      1.00000
    141     -13.4570      1.00000
    142     -13.4527      1.00000
    143     -13.4521      1.00000
    144     -13.4501      1.00000
    145     -13.4456      1.00000
    146     -13.4430      1.00000
    147     -13.4418      1.00000
    148     -13.4404      1.00000
    149     -13.4397      1.00000
    150     -13.4393      1.00000
    151     -13.4357      1.00000
    152     -13.4312      1.00000
    153     -13.4303      1.00000
    154     -13.4290      1.00000
    155     -13.4234      1.00000
    156     -13.4230      1.00000
    157     -13.4224      1.00000
    158     -13.4203      1.00000
    159     -13.4177      1.00000
    160     -13.4160      1.00000
    161     -13.4045      1.00000
    162     -13.4033      1.00000
    163     -13.4006      1.00000
    164     -13.3995      1.00000
    165     -13.3985      1.00000
    166     -13.3962      1.00000
    167     -13.3955      1.00000
    168     -13.3952      1.00000
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    171     -13.3852      1.00000
    172     -13.3792      1.00000
    173     -13.3767      1.00000
    174     -13.3716      1.00000
    175     -13.3586      1.00000
    176     -13.3538      1.00000
    177     -11.5454      1.00000
    178     -11.4335      1.00000
    179     -11.3744      1.00000
    180     -11.3304      1.00000
    181     -10.9432      1.00000
    182     -10.9250      1.00000
    183     -10.8360      1.00000
    184     -10.7935      1.00000
    185     -10.7906      1.00000
    186     -10.7361      1.00000
    187     -10.7149      1.00000
    188     -10.6817      1.00000
    189     -10.6726      1.00000
    190     -10.6068      1.00000
    191     -10.5723      1.00000
    192     -10.5121      1.00000
    193     -10.1973      1.00000
    194     -10.1587      1.00000
    195     -10.1106      1.00000
    196     -10.0973      1.00000
    197     -10.0309      1.00000
    198      -9.9830      1.00000
    199      -9.9395      1.00000
    200      -9.9047      1.00000
    201      -9.8940      1.00000
    202      -9.8050      1.00000
    203      -9.7850      1.00000
    204      -9.7522      1.00000
    205      -9.2729      1.00000
    206      -9.2456      1.00000
    207      -9.2012      1.00000
    208      -9.0966      1.00000
    209      -9.0119      1.00000
    210      -8.9181      1.00000
    211      -8.8999      1.00000
    212      -8.8826      1.00000
    213      -8.8559      1.00000
    214      -8.8475      1.00000
    215      -8.8104      1.00000
    216      -8.7898      1.00000
    217      -8.7075      1.00000
    218      -8.6756      1.00000
    219      -8.6076      1.00000
    220      -8.5779      1.00000
    221      -8.5223      1.00000
    222      -8.5025      1.00000
    223      -8.4332      1.00000
    224      -8.4002      1.00000
    225      -8.3624      1.00000
    226      -8.1788      1.00000
    227      -8.1728      1.00000
    228      -8.0753      1.00000
    229      -8.0096      1.00000
    230      -7.9771      1.00000
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    235      -7.9354      1.00000
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    255      -7.4397      1.00000
    256      -7.4019      1.00000
    257      -7.3921      1.00000
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    259      -7.3436      1.00000
    260      -7.3285      1.00000
    261      -7.1454      1.00000
    262      -6.8534      1.00000
    263      -6.8430      1.00000
    264      -6.8409      1.00000
    265      -6.8190      1.00000
    266      -6.8099      1.00000
    267      -6.7887      1.00000
    268      -6.7852      1.00000
    269      -6.7776      1.00000
    270      -6.7552      1.00000
    271      -6.7506      1.00000
    272      -6.7164      1.00000
    273      -6.6951      1.00000
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    276      -6.6186      1.00000
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    300      -6.1639      1.00000
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    560      -1.9220      1.00000
    561      -1.9152      1.00000
    562      -1.8550      0.99999
    563      -1.8188      0.99933
    564      -1.7662      0.95700
    565      -1.7093      0.54368
    566       5.8277      0.00000
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    604       9.2324      0.00000
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    606       9.2676      0.00000
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    608       9.2901      0.00000
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    610       9.3561      0.00000
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    636       9.8099      0.00000
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    638       9.8409      0.00000
    639       9.8622      0.00000
    640       9.8869      0.00000
    641       9.9268      0.00000
    642       9.9293      0.00000
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    665      10.4018      0.00000
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    667      10.4980      0.00000
    668      10.5125      0.00000
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    696      11.0209      0.00000
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    698      11.0564      0.00000
    699      11.1107      0.00000
    700      11.1867      0.00000
    701      11.1925      0.00000
    702      11.1948      0.00000
    703      11.1985      0.00000
    704      11.2115      0.00000
    705      11.2338      0.00000
    706      11.2380      0.00000
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    720      11.5437      0.00000
    721      11.5638      0.00000
    722      11.6127      0.00000
    723      11.6322      0.00000
    724      11.6582      0.00000
    725      11.6685      0.00000
    726      11.6881      0.00000
    727      11.7003      0.00000
    728      11.7270      0.00000
    729      11.7765      0.00000
    730      11.8126      0.00000
    731      11.8381      0.00000
    732      11.8542      0.00000
    733      11.8721      0.00000
    734      11.8902      0.00000
    735      11.9080      0.00000
    736      11.9269      0.00000
    737      11.9296      0.00000
    738      11.9486      0.00000
    739      11.9695      0.00000
    740      11.9761      0.00000
    741      11.9885      0.00000
    742      12.0037      0.00000
    743      12.0288      0.00000
    744      12.0613      0.00000
    745      12.0844      0.00000
    746      12.0943      0.00000
    747      12.1184      0.00000
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    750      12.1653      0.00000
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    754      12.2628      0.00000
    755      12.2793      0.00000
    756      12.3023      0.00000
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    758      12.3418      0.00000
    759      12.3788      0.00000
    760      12.3923      0.00000
    761      12.4134      0.00000
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    763      12.5023      0.00000
    764      12.5321      0.00000
    765      12.5498      0.00000
    766      12.5978      0.00000
    767      12.6657      0.00000
    768      12.7295      0.00000
 Fermi energy:        -1.7031427661

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7285      1.00000
      2     -23.7003      1.00000
      3     -23.6879      1.00000
      4     -23.6826      1.00000
      5     -23.5695      1.00000
      6     -23.5525      1.00000
      7     -23.5468      1.00000
      8     -23.5362      1.00000
      9     -23.3317      1.00000
     10     -23.3067      1.00000
     11     -23.2842      1.00000
     12     -23.2809      1.00000
     13     -23.2727      1.00000
     14     -23.2528      1.00000
     15     -23.2410      1.00000
     16     -23.2216      1.00000
     17     -23.0538      1.00000
     18     -23.0350      1.00000
     19     -23.0048      1.00000
     20     -22.9985      1.00000
     21     -22.9776      1.00000
     22     -22.9595      1.00000
     23     -22.9523      1.00000
     24     -22.9506      1.00000
     25     -22.9388      1.00000
     26     -22.9351      1.00000
     27     -22.9219      1.00000
     28     -22.9132      1.00000
     29     -22.6105      1.00000
     30     -22.5809      1.00000
     31     -22.5507      1.00000
     32     -22.5398      1.00000
     33     -22.4348      1.00000
     34     -22.3686      1.00000
     35     -22.3442      1.00000
     36     -22.3375      1.00000
     37     -22.3355      1.00000
     38     -22.3243      1.00000
     39     -22.3046      1.00000
     40     -22.2990      1.00000
     41     -22.2860      1.00000
     42     -22.2818      1.00000
     43     -22.2715      1.00000
     44     -22.2566      1.00000
     45     -21.8653      1.00000
     46     -21.8583      1.00000
     47     -21.8366      1.00000
     48     -21.8273      1.00000
     49     -21.8272      1.00000
     50     -21.8188      1.00000
     51     -21.8114      1.00000
     52     -21.8110      1.00000
     53     -21.8074      1.00000
     54     -21.8059      1.00000
     55     -21.8020      1.00000
     56     -21.8000      1.00000
     57     -21.7998      1.00000
     58     -21.7989      1.00000
     59     -21.7966      1.00000
     60     -21.7961      1.00000
     61     -21.7957      1.00000
     62     -21.7931      1.00000
     63     -21.7857      1.00000
     64     -21.7810      1.00000
     65     -21.7560      1.00000
     66     -21.5558      1.00000
     67     -21.5470      1.00000
     68     -21.5380      1.00000
     69     -21.5107      1.00000
     70     -21.4842      1.00000
     71     -21.4476      1.00000
     72     -21.4362      1.00000
     73     -21.4105      1.00000
     74     -21.4041      1.00000
     75     -21.3993      1.00000
     76     -21.3883      1.00000
     77     -21.3764      1.00000
     78     -21.3673      1.00000
     79     -21.3659      1.00000
     80     -21.2892      1.00000
     81     -21.2083      1.00000
     82     -21.1801      1.00000
     83     -21.1538      1.00000
     84     -21.1420      1.00000
     85     -21.1380      1.00000
     86     -21.1284      1.00000
     87     -21.1153      1.00000
     88     -21.0936      1.00000
     89     -21.0865      1.00000
     90     -21.0815      1.00000
     91     -21.0714      1.00000
     92     -21.0655      1.00000
     93     -21.0611      1.00000
     94     -21.0515      1.00000
     95     -21.0283      1.00000
     96     -21.0233      1.00000
     97     -21.0107      1.00000
     98     -21.0093      1.00000
     99     -21.0065      1.00000
    100     -20.9853      1.00000
    101     -20.9794      1.00000
    102     -20.9755      1.00000
    103     -20.9728      1.00000
    104     -20.9649      1.00000
    105     -20.9576      1.00000
    106     -20.9555      1.00000
    107     -20.9508      1.00000
    108     -20.9474      1.00000
    109     -20.9433      1.00000
    110     -20.9258      1.00000
    111     -20.9029      1.00000
    112     -20.8995      1.00000
    113     -20.8523      1.00000
    114     -20.8307      1.00000
    115     -20.8280      1.00000
    116     -20.8170      1.00000
    117     -20.8129      1.00000
    118     -20.8077      1.00000
    119     -20.7969      1.00000
    120     -20.7609      1.00000
    121     -20.7104      1.00000
    122     -20.7036      1.00000
    123     -20.6695      1.00000
    124     -20.6610      1.00000
    125     -20.6554      1.00000
    126     -20.6507      1.00000
    127     -20.6486      1.00000
    128     -20.5421      1.00000
    129     -13.4932      1.00000
    130     -13.4890      1.00000
    131     -13.4802      1.00000
    132     -13.4734      1.00000
    133     -13.4724      1.00000
    134     -13.4702      1.00000
    135     -13.4684      1.00000
    136     -13.4661      1.00000
    137     -13.4648      1.00000
    138     -13.4606      1.00000
    139     -13.4585      1.00000
    140     -13.4581      1.00000
    141     -13.4570      1.00000
    142     -13.4526      1.00000
    143     -13.4521      1.00000
    144     -13.4502      1.00000
    145     -13.4454      1.00000
    146     -13.4430      1.00000
    147     -13.4417      1.00000
    148     -13.4403      1.00000
    149     -13.4397      1.00000
    150     -13.4393      1.00000
    151     -13.4357      1.00000
    152     -13.4308      1.00000
    153     -13.4301      1.00000
    154     -13.4290      1.00000
    155     -13.4234      1.00000
    156     -13.4230      1.00000
    157     -13.4224      1.00000
    158     -13.4203      1.00000
    159     -13.4177      1.00000
    160     -13.4160      1.00000
    161     -13.4046      1.00000
    162     -13.4033      1.00000
    163     -13.4006      1.00000
    164     -13.3987      1.00000
    165     -13.3979      1.00000
    166     -13.3961      1.00000
    167     -13.3955      1.00000
    168     -13.3952      1.00000
    169     -13.3888      1.00000
    170     -13.3881      1.00000
    171     -13.3852      1.00000
    172     -13.3792      1.00000
    173     -13.3768      1.00000
    174     -13.3716      1.00000
    175     -13.3580      1.00000
    176     -13.3539      1.00000
    177     -11.5410      1.00000
    178     -11.4266      1.00000
    179     -11.3602      1.00000
    180     -11.3207      1.00000
    181     -10.9317      1.00000
    182     -10.9243      1.00000
    183     -10.8095      1.00000
    184     -10.7927      1.00000
    185     -10.7836      1.00000
    186     -10.7184      1.00000
    187     -10.7013      1.00000
    188     -10.6722      1.00000
    189     -10.6586      1.00000
    190     -10.5942      1.00000
    191     -10.5543      1.00000
    192     -10.4924      1.00000
    193     -10.1675      1.00000
    194     -10.1336      1.00000
    195     -10.0945      1.00000
    196     -10.0684      1.00000
    197     -10.0211      1.00000
    198      -9.9773      1.00000
    199      -9.9278      1.00000
    200      -9.8946      1.00000
    201      -9.8243      1.00000
    202      -9.7961      1.00000
    203      -9.7648      1.00000
    204      -9.7507      1.00000
    205      -9.2384      1.00000
    206      -9.0525      1.00000
    207      -8.9195      1.00000
    208      -8.9134      1.00000
    209      -8.9037      1.00000
    210      -8.8652      1.00000
    211      -8.8559      1.00000
    212      -8.8515      1.00000
    213      -8.8325      1.00000
    214      -8.7842      1.00000
    215      -8.7752      1.00000
    216      -8.6483      1.00000
    217      -8.6018      1.00000
    218      -8.4584      1.00000
    219      -8.4150      1.00000
    220      -8.3916      1.00000
    221      -8.2092      1.00000
    222      -8.1841      1.00000
    223      -8.0727      1.00000
    224      -8.0096      1.00000
    225      -7.9875      1.00000
    226      -7.9745      1.00000
    227      -7.9679      1.00000
    228      -7.9544      1.00000
    229      -7.9527      1.00000
    230      -7.9469      1.00000
    231      -7.9336      1.00000
    232      -7.9115      1.00000
    233      -7.8741      1.00000
    234      -7.8440      1.00000
    235      -7.8404      1.00000
    236      -7.8277      1.00000
    237      -7.8096      1.00000
    238      -7.7824      1.00000
    239      -7.7577      1.00000
    240      -7.7217      1.00000
    241      -7.7026      1.00000
    242      -7.6825      1.00000
    243      -7.6207      1.00000
    244      -7.5695      1.00000
    245      -7.5525      1.00000
    246      -7.5363      1.00000
    247      -7.5195      1.00000
    248      -7.5006      1.00000
    249      -7.4734      1.00000
    250      -7.4343      1.00000
    251      -7.4029      1.00000
    252      -7.3931      1.00000
    253      -7.3741      1.00000
    254      -7.3567      1.00000
    255      -7.3310      1.00000
    256      -7.0787      1.00000
    257      -6.8557      1.00000
    258      -6.8411      1.00000
    259      -6.8329      1.00000
    260      -6.8245      1.00000
    261      -6.8078      1.00000
    262      -6.7881      1.00000
    263      -6.7852      1.00000
    264      -6.7788      1.00000
    265      -6.7604      1.00000
    266      -6.7502      1.00000
    267      -6.7329      1.00000
    268      -6.6950      1.00000
    269      -6.6764      1.00000
    270      -6.6401      1.00000
    271      -6.6230      1.00000
    272      -6.6177      1.00000
    273      -6.6007      1.00000
    274      -6.5805      1.00000
    275      -6.5677      1.00000
    276      -6.5134      1.00000
    277      -6.4713      1.00000
    278      -6.4633      1.00000
    279      -6.4580      1.00000
    280      -6.4440      1.00000
    281      -6.4335      1.00000
    282      -6.4189      1.00000
    283      -6.4128      1.00000
    284      -6.3963      1.00000
    285      -6.3919      1.00000
    286      -6.3428      1.00000
    287      -6.3208      1.00000
    288      -6.3110      1.00000
    289      -6.2952      1.00000
    290      -6.2781      1.00000
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    292      -6.2476      1.00000
    293      -6.2122      1.00000
    294      -6.2082      1.00000
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    296      -6.1915      1.00000
    297      -6.1582      1.00000
    298      -6.1559      1.00000
    299      -6.1197      1.00000
    300      -6.1179      1.00000
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    302      -6.0391      1.00000
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    304      -5.9658      1.00000
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    306      -5.8788      1.00000
    307      -5.8628      1.00000
    308      -5.7805      1.00000
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    310      -5.7569      1.00000
    311      -5.7383      1.00000
    312      -5.7317      1.00000
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    315      -5.4593      1.00000
    316      -5.4149      1.00000
    317      -5.4111      1.00000
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    319      -5.3779      1.00000
    320      -5.3686      1.00000
    321      -5.3602      1.00000
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    336      -4.9759      1.00000
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    384      -4.3620      1.00000
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    465      -3.2050      1.00000
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    494      -2.8708      1.00000
    495      -2.8692      1.00000
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    514      -2.6100      1.00000
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    518      -2.5620      1.00000
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    520      -2.5422      1.00000
    521      -2.5340      1.00000
    522      -2.5253      1.00000
    523      -2.5207      1.00000
    524      -2.5019      1.00000
    525      -2.5006      1.00000
    526      -2.4916      1.00000
    527      -2.4894      1.00000
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    531      -2.4260      1.00000
    532      -2.4196      1.00000
    533      -2.4171      1.00000
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    535      -2.3727      1.00000
    536      -2.3647      1.00000
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    538      -2.2820      1.00000
    539      -2.2542      1.00000
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    542      -2.2015      1.00000
    543      -2.1781      1.00000
    544      -2.1663      1.00000
    545      -2.1471      1.00000
    546      -2.1021      1.00000
    547      -2.0778      1.00000
    548      -2.0484      1.00000
    549      -2.0411      1.00000
    550      -2.0253      1.00000
    551      -2.0026      1.00000
    552      -1.9851      1.00000
    553      -1.9584      1.00000
    554      -1.9341      1.00000
    555      -1.9226      1.00000
    556      -1.8955      1.00000
    557      -1.8754      1.00000
    558      -1.8222      0.99962
    559      -1.7793      0.98434
    560      -1.7046      0.51604
    561       4.4849      0.00000
    562       4.5498      0.00000
    563       4.9217      0.00000
    564       5.0170      0.00000
    565       5.0446      0.00000
    566       5.8366      0.00000
    567       7.1096      0.00000
    568       7.1294      0.00000
    569       7.1661      0.00000
    570       7.1898      0.00000
    571       7.2127      0.00000
    572       7.2507      0.00000
    573       7.3085      0.00000
    574       7.4024      0.00000
    575       7.4322      0.00000
    576       7.5391      0.00000
    577       7.5418      0.00000
    578       7.5589      0.00000
    579       7.9452      0.00000
    580       8.2976      0.00000
    581       8.3620      0.00000
    582       8.3964      0.00000
    583       8.4022      0.00000
    584       8.4288      0.00000
    585       8.4595      0.00000
    586       8.4664      0.00000
    587       8.5591      0.00000
    588       8.5746      0.00000
    589       8.5925      0.00000
    590       8.6573      0.00000
    591       8.6959      0.00000
    592       8.7954      0.00000
    593       8.8658      0.00000
    594       8.8742      0.00000
    595       8.8771      0.00000
    596       8.9907      0.00000
    597       9.0110      0.00000
    598       9.1021      0.00000
    599       9.1156      0.00000
    600       9.1623      0.00000
    601       9.1973      0.00000
    602       9.2177      0.00000
    603       9.2240      0.00000
    604       9.2495      0.00000
    605       9.2711      0.00000
    606       9.2762      0.00000
    607       9.2846      0.00000
    608       9.2959      0.00000
    609       9.3347      0.00000
    610       9.3657      0.00000
    611       9.3766      0.00000
    612       9.3906      0.00000
    613       9.4042      0.00000
    614       9.4078      0.00000
    615       9.4370      0.00000
    616       9.4529      0.00000
    617       9.4813      0.00000
    618       9.5023      0.00000
    619       9.5068      0.00000
    620       9.5529      0.00000
    621       9.5928      0.00000
    622       9.6060      0.00000
    623       9.6351      0.00000
    624       9.6488      0.00000
    625       9.6741      0.00000
    626       9.6935      0.00000
    627       9.7163      0.00000
    628       9.7355      0.00000
    629       9.7430      0.00000
    630       9.7655      0.00000
    631       9.7834      0.00000
    632       9.7844      0.00000
    633       9.7977      0.00000
    634       9.8081      0.00000
    635       9.8142      0.00000
    636       9.8202      0.00000
    637       9.8292      0.00000
    638       9.8541      0.00000
    639       9.8736      0.00000
    640       9.8980      0.00000
    641       9.9313      0.00000
    642       9.9396      0.00000
    643       9.9448      0.00000
    644       9.9777      0.00000
    645       9.9969      0.00000
    646      10.0599      0.00000
    647      10.0936      0.00000
    648      10.1027      0.00000
    649      10.1307      0.00000
    650      10.1341      0.00000
    651      10.1738      0.00000
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    655      10.2560      0.00000
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    658      10.3308      0.00000
    659      10.3421      0.00000
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    661      10.3588      0.00000
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    663      10.3721      0.00000
    664      10.3881      0.00000
    665      10.4144      0.00000
    666      10.4373      0.00000
    667      10.5081      0.00000
    668      10.5191      0.00000
    669      10.5389      0.00000
    670      10.5531      0.00000
    671      10.5675      0.00000
    672      10.5696      0.00000
    673      10.5783      0.00000
    674      10.6049      0.00000
    675      10.6199      0.00000
    676      10.6270      0.00000
    677      10.6538      0.00000
    678      10.6850      0.00000
    679      10.6921      0.00000
    680      10.7053      0.00000
    681      10.7160      0.00000
    682      10.7188      0.00000
    683      10.7499      0.00000
    684      10.7657      0.00000
    685      10.8200      0.00000
    686      10.8688      0.00000
    687      10.9016      0.00000
    688      10.9032      0.00000
    689      10.9217      0.00000
    690      10.9436      0.00000
    691      10.9516      0.00000
    692      10.9578      0.00000
    693      10.9709      0.00000
    694      10.9854      0.00000
    695      11.0214      0.00000
    696      11.0377      0.00000
    697      11.0426      0.00000
    698      11.0674      0.00000
    699      11.1290      0.00000
    700      11.1912      0.00000
    701      11.1979      0.00000
    702      11.2016      0.00000
    703      11.2059      0.00000
    704      11.2242      0.00000
    705      11.2422      0.00000
    706      11.2540      0.00000
    707      11.2861      0.00000
    708      11.3094      0.00000
    709      11.3667      0.00000
    710      11.3957      0.00000
    711      11.4141      0.00000
    712      11.4337      0.00000
    713      11.4403      0.00000
    714      11.4552      0.00000
    715      11.4857      0.00000
    716      11.5057      0.00000
    717      11.5201      0.00000
    718      11.5322      0.00000
    719      11.5472      0.00000
    720      11.5542      0.00000
    721      11.5665      0.00000
    722      11.6337      0.00000
    723      11.6454      0.00000
    724      11.6716      0.00000
    725      11.6839      0.00000
    726      11.7002      0.00000
    727      11.7074      0.00000
    728      11.7332      0.00000
    729      11.7951      0.00000
    730      11.8189      0.00000
    731      11.8458      0.00000
    732      11.8700      0.00000
    733      11.8853      0.00000
    734      11.8926      0.00000
    735      11.9026      0.00000
    736      11.9196      0.00000
    737      11.9450      0.00000
    738      11.9556      0.00000
    739      11.9708      0.00000
    740      11.9769      0.00000
    741      11.9912      0.00000
    742      12.0092      0.00000
    743      12.0339      0.00000
    744      12.0529      0.00000
    745      12.0794      0.00000
    746      12.0910      0.00000
    747      12.1253      0.00000
    748      12.1404      0.00000
    749      12.1518      0.00000
    750      12.1666      0.00000
    751      12.1900      0.00000
    752      12.1991      0.00000
    753      12.2476      0.00000
    754      12.2552      0.00000
    755      12.2719      0.00000
    756      12.2952      0.00000
    757      12.3034      0.00000
    758      12.3236      0.00000
    759      12.3641      0.00000
    760      12.3921      0.00000
    761      12.4026      0.00000
    762      12.4531      0.00000
    763      12.4789      0.00000
    764      12.5469      0.00000
    765      12.5627      0.00000
    766      12.6187      0.00000
    767      12.6244      0.00000
    768      12.7111      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.239  -0.000  -0.014 -13.274  -0.000  -0.012   0.001  -0.001
 -0.000 -14.261  -0.004  -0.000 -13.294  -0.003  -0.001   0.002
 -0.014  -0.004 -14.269  -0.012  -0.003 -13.301   0.001  -0.001
-13.274  -0.000  -0.012 -12.373  -0.000  -0.011   0.001  -0.001
 -0.000 -13.294  -0.003  -0.000 -12.391  -0.003  -0.001   0.002
 -0.012  -0.003 -13.301  -0.011  -0.003 -12.398   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.605
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.605  13.695
 -0.002   0.000  -0.002  -0.002   0.000  -0.001   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.002
  0.000  -0.001   0.005   0.000  -0.001   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.238  -0.000  -0.014 -13.274  -0.000  -0.012   0.001  -0.001
 -0.000 -14.261  -0.004  -0.000 -13.294  -0.003  -0.001   0.002
 -0.014  -0.004 -14.269  -0.012  -0.003 -13.301   0.001  -0.001
-13.274  -0.000  -0.012 -12.372  -0.000  -0.011   0.001  -0.001
 -0.000 -13.294  -0.003  -0.000 -12.391  -0.003  -0.001   0.002
 -0.012  -0.003 -13.301  -0.011  -0.003 -12.398   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.605
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.605  13.695
 -0.002   0.000  -0.002  -0.002   0.000  -0.001   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.002
  0.000  -0.001   0.005   0.000  -0.001   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.816   0.078  -0.140  -0.823  -0.080   0.129   0.041  -0.001   0.010   0.004   0.012  -0.004  -0.018
  0.078   2.589  -0.019  -0.080  -0.614   0.015  -0.057   0.000  -0.005   0.030  -0.015  -0.001  -0.012
 -0.140  -0.019   2.476   0.129   0.015  -0.508   0.033  -0.000  -0.010  -0.004  -0.011  -0.025   0.008
 -0.823  -0.080   0.129   0.839   0.084  -0.115  -0.046  -0.002  -0.008  -0.005  -0.012   0.004   0.014
 -0.080  -0.614   0.015   0.084   0.652  -0.010   0.062   0.003   0.004  -0.026   0.013   0.001   0.010
  0.129   0.015  -0.508  -0.115  -0.010   0.552  -0.037  -0.002   0.010   0.004   0.009   0.021  -0.005
  0.041  -0.057   0.033  -0.046   0.062  -0.037   0.234   0.012  -0.009   0.007  -0.002  -0.001  -0.012
 -0.001   0.000  -0.000  -0.002   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.010  -0.008   0.004   0.010  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.012  -0.015  -0.011  -0.012   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.018  -0.012   0.008   0.014   0.010  -0.005  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.003   0.001  -0.005  -0.003  -0.001   0.003   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.005  -0.003  -0.001   0.005   0.003   0.001  -0.003  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.096
    2        0.034   6.035   0.032   6.101
    3        0.034   6.037   0.033   6.103
    4        0.034   6.035   0.032   6.101
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.035   0.032   6.101
    8        0.033   6.033   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.032   6.032   0.031   6.095
   14        0.034   6.036   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.096
   17        0.426   0.473   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.424   0.469   0.000   0.892
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.423   0.468   0.000   0.891
   30        0.423   0.466   0.000   0.889
   31        0.422   0.465   0.000   0.887
   32        0.664   1.026   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.663   1.024   0.000   1.688
   35        0.662   1.021   0.000   1.684
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.692
   41        0.664   1.025   0.000   1.689
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.690
   44        0.667   1.033   0.000   1.700
   45        0.664   1.026   0.000   1.689
   46        0.664   1.025   0.000   1.688
   47        0.664   1.025   0.000   1.688
   48        0.668   1.033   0.000   1.701
   49        0.669   1.032   0.000   1.701
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.025   0.000   1.690
   53        0.667   1.031   0.000   1.698
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.692
   57        0.665   1.025   0.000   1.690
   58        0.665   1.026   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.665   1.026   0.000   1.691
   64        0.669   1.030   0.000   1.699
   65        0.668   1.028   0.000   1.696
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.692
   69        0.666   1.025   0.000   1.691
   70        0.666   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.694
   74        0.669   1.029   0.000   1.698
   75        0.667   1.026   0.000   1.693
   76        0.666   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.028   0.000   1.695
   79        0.667   1.026   0.000   1.692
   80        1.558   3.700   0.000   5.257
   81        1.557   3.696   0.000   5.252
   82        1.557   3.696   0.000   5.253
   83        1.557   3.696   0.000   5.253
   84        1.561   3.649   0.000   5.210
   85        1.557   3.696   0.000   5.253
   86        1.557   3.696   0.000   5.252
   87        1.557   3.696   0.000   5.252
   88        1.557   3.696   0.000   5.253
   89        1.557   3.696   0.000   5.253
   90        1.556   3.696   0.000   5.252
   91        1.556   3.695   0.000   5.251
   92        1.557   3.695   0.000   5.252
   93        1.557   3.695   0.000   5.252
   94        1.557   3.696   0.000   5.253
   95        1.557   3.696   0.000   5.253
   96        1.558   3.735   0.000   5.294
   97        1.558   3.731   0.000   5.289
   98        1.557   3.729   0.000   5.286
   99        1.557   3.727   0.000   5.284
  100        1.557   3.728   0.000   5.285
  101        1.557   3.728   0.000   5.285
  102        1.557   3.728   0.000   5.285
  103        1.557   3.729   0.000   5.286
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.727   0.000   5.285
  107        1.557   3.730   0.000   5.287
  108        1.557   3.728   0.000   5.284
  109        1.557   3.728   0.000   5.286
  110        1.557   3.728   0.000   5.285
  111        1.557   3.727   0.000   5.284
  112        1.558   3.704   0.000   5.262
  113        1.562   3.646   0.000   5.209
  114        1.558   3.699   0.000   5.256
  115        1.558   3.699   0.000   5.256
  116        1.558   3.699   0.000   5.256
  117        1.558   3.701   0.000   5.258
  118        1.558   3.700   0.000   5.258
  119        1.558   3.700   0.000   5.258
  120        1.558   3.700   0.000   5.258
  121        1.557   3.699   0.000   5.257
  122        1.558   3.701   0.000   5.259
  123        1.558   3.702   0.000   5.260
  124        1.558   3.700   0.000   5.257
  125        1.558   3.700   0.000   5.258
  126        1.558   3.699   0.000   5.256
  127        1.558   3.700   0.000   5.257
  128        1.556   3.744   0.000   5.300
  129        1.555   3.742   0.000   5.297
  130        1.556   3.746   0.000   5.302
  131        1.556   3.746   0.000   5.302
  132        1.556   3.746   0.000   5.302
  133        1.556   3.746   0.000   5.302
  134        1.555   3.745   0.000   5.300
  135        1.556   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.301
  137        1.556   3.747   0.000   5.302
  138        1.556   3.747   0.000   5.303
  139        1.556   3.745   0.000   5.301
  140        1.556   3.745   0.000   5.300
  141        1.556   3.745   0.000   5.301
  142        1.556   3.752   0.000   5.308
  143        1.556   3.747   0.000   5.302
  144        1.565   3.632   0.000   5.197
  145        1.561   3.686   0.000   5.247
  146        1.560   3.681   0.000   5.241
  147        1.560   3.681   0.000   5.241
  148        1.560   3.680   0.000   5.241
  149        1.561   3.680   0.000   5.241
  150        1.560   3.681   0.000   5.241
  151        1.561   3.680   0.000   5.241
  152        1.560   3.680   0.000   5.241
  153        1.561   3.680   0.000   5.241
  154        1.560   3.683   0.000   5.243
  155        1.561   3.681   0.000   5.242
  156        1.560   3.680   0.000   5.240
  157        1.561   3.679   0.000   5.240
  158        1.560   3.681   0.000   5.241
  159        1.560   3.679   0.000   5.239
  160        1.562   3.724   0.000   5.286
  161        1.562   3.720   0.000   5.282
  162        1.561   3.723   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.284
  165        1.561   3.724   0.000   5.285
  166        1.561   3.723   0.000   5.284
  167        1.561   3.723   0.000   5.285
  168        1.561   3.724   0.000   5.285
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.723   0.000   5.285
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.723   0.000   5.284
  175        1.561   3.724   0.000   5.284
  176        1.561   3.687   0.000   5.248
  177        1.561   3.687   0.000   5.248
  178        1.566   3.631   0.000   5.197
  179        1.561   3.687   0.000   5.248
  180        1.561   3.687   0.000   5.248
  181        1.561   3.685   0.000   5.246
  182        1.561   3.688   0.000   5.249
  183        1.561   3.686   0.000   5.247
  184        1.560   3.692   0.000   5.252
  185        1.561   3.689   0.000   5.250
  186        1.561   3.687   0.000   5.248
  187        1.561   3.688   0.000   5.248
  188        1.561   3.687   0.000   5.248
  189        1.560   3.685   0.000   5.245
  190        1.561   3.687   0.000   5.248
  191        1.561   3.687   0.000   5.248
  192        1.559   3.732   0.000   5.291
  193        1.559   3.731   0.000   5.291
  194        1.559   3.730   0.000   5.289
  195        1.559   3.731   0.000   5.291
  196        1.559   3.732   0.000   5.291
  197        1.559   3.732   0.000   5.291
  198        1.559   3.733   0.000   5.292
  199        1.560   3.733   0.000   5.293
  200        1.560   3.733   0.000   5.293
  201        1.559   3.733   0.000   5.293
  202        1.559   3.732   0.000   5.291
  203        1.560   3.732   0.000   5.292
  204        1.559   3.732   0.000   5.291
  205        1.561   3.738   0.000   5.299
  206        1.559   3.732   0.000   5.291
  207        1.560   3.732   0.000   5.292
  208        0.443   0.676   5.753   6.872
--------------------------------------------------
tot        238.794 628.408   6.255 873.457



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.001
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.001   0.000  -0.001
   18       -0.000  -0.001   0.000  -0.001
   19        0.000   0.001   0.000   0.001
   20        0.000   0.000   0.000   0.001
   21       -0.000  -0.001   0.000  -0.001
   22       -0.000  -0.001   0.000  -0.001
   23        0.000   0.001   0.000   0.001
   24       -0.000  -0.001   0.000  -0.001
   25        0.000   0.001   0.000   0.001
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.001   0.000  -0.001
   28       -0.000  -0.001   0.000  -0.001
   29        0.000   0.001   0.000   0.001
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.001   0.000  -0.001
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.009
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000  -0.001   0.000  -0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.001   0.000   0.001
   68        0.000   0.001   0.000   0.001
   69       -0.000  -0.001   0.000  -0.002
   70       -0.000  -0.001   0.000  -0.001
   71        0.000   0.001   0.000   0.001
   72       -0.000  -0.001   0.000  -0.001
   73        0.000   0.001   0.000   0.001
   74        0.003   0.006   0.000   0.009
   75       -0.000  -0.001   0.000  -0.001
   76       -0.000  -0.001   0.000  -0.001
   77        0.001   0.001   0.000   0.002
   78        0.000   0.001   0.000   0.001
   79       -0.000  -0.001   0.000  -0.002
   80       -0.000  -0.004   0.000  -0.005
   81        0.000   0.004   0.000   0.004
   82        0.000   0.004   0.000   0.004
   83       -0.000  -0.004   0.000  -0.004
   84        0.009   0.101   0.000   0.110
   85        0.000   0.004   0.000   0.004
   86        0.000   0.004   0.000   0.004
   87       -0.000  -0.004   0.000  -0.004
   88        0.000   0.004   0.000   0.004
   89       -0.000  -0.005   0.000  -0.005
   90       -0.000  -0.003   0.000  -0.003
   91        0.000   0.004   0.000   0.004
   92        0.000   0.004   0.000   0.004
   93       -0.000  -0.003   0.000  -0.003
   94       -0.000  -0.004   0.000  -0.004
   95        0.000   0.004   0.000   0.004
   96        0.000   0.001   0.000   0.001
   97        0.000   0.004   0.000   0.004
   98        0.000   0.002   0.000   0.002
   99       -0.000  -0.002   0.000  -0.002
  100       -0.000  -0.001   0.000  -0.001
  101        0.000   0.002   0.000   0.002
  102        0.000   0.002   0.000   0.002
  103       -0.000  -0.002   0.000  -0.002
  104        0.000   0.002   0.000   0.002
  105       -0.000  -0.002   0.000  -0.002
  106        0.000   0.002   0.000   0.002
  107        0.000   0.002   0.000   0.002
  108        0.000   0.002   0.000   0.002
  109       -0.000  -0.002   0.000  -0.002
  110       -0.000  -0.001   0.000  -0.001
  111        0.000   0.002   0.000   0.002
  112        0.000   0.007   0.000   0.007
  113        0.009   0.082   0.000   0.090
  114       -0.000  -0.007   0.000  -0.008
  115        0.000   0.008   0.000   0.008
  116        0.000   0.008   0.000   0.008
  117       -0.000  -0.004   0.000  -0.005
  118       -0.000  -0.009   0.000  -0.010
  119        0.000   0.008   0.000   0.008
  120       -0.000  -0.006   0.000  -0.007
  121        0.000   0.008   0.000   0.008
  122        0.000   0.007   0.000   0.007
  123       -0.000  -0.003   0.000  -0.003
  124       -0.000  -0.005   0.000  -0.006
  125        0.000   0.007   0.000   0.007
  126        0.000   0.008   0.000   0.009
  127       -0.000  -0.007   0.000  -0.007
  128       -0.000  -0.002   0.000  -0.002
  129        0.000   0.003   0.000   0.003
  130        0.000   0.003   0.000   0.003
  131       -0.000  -0.003   0.000  -0.003
  132       -0.000  -0.003   0.000  -0.003
  133        0.000   0.003   0.000   0.003
  134        0.000   0.003   0.000   0.003
  135       -0.000  -0.002   0.000  -0.003
  136        0.000   0.003   0.000   0.003
  137       -0.000  -0.003   0.000  -0.003
  138       -0.000  -0.006   0.000  -0.007
  139        0.000   0.003   0.000   0.003
  140        0.000   0.003   0.000   0.003
  141       -0.000  -0.004   0.000  -0.004
  142        0.000   0.000   0.000   0.000
  143        0.000   0.003   0.000   0.003
  144        0.008   0.109   0.000   0.117
  145        0.000   0.019   0.000   0.019
  146        0.000   0.020   0.000   0.021
  147       -0.000  -0.019   0.000  -0.019
  148       -0.000  -0.018   0.000  -0.019
  149        0.000   0.022   0.000   0.023
  150        0.000   0.020   0.000   0.020
  151       -0.000  -0.020   0.000  -0.021
  152        0.000   0.020   0.000   0.020
  153       -0.000  -0.021   0.000  -0.022
  154       -0.000  -0.012   0.000  -0.012
  155        0.000   0.019   0.000   0.020
  156        0.000   0.020   0.000   0.020
  157       -0.001  -0.028   0.000  -0.029
  158       -0.000  -0.013   0.000  -0.013
  159        0.000   0.022   0.000   0.022
  160        0.000   0.001   0.000   0.001
  161        0.000  -0.003   0.000  -0.003
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.001   0.000   0.001
  164        0.000   0.001   0.000   0.001
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.001   0.000  -0.002
  167        0.000   0.001   0.000   0.001
  168       -0.000  -0.001   0.000  -0.001
  169        0.000   0.001   0.000   0.001
  170        0.000   0.001   0.000   0.001
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.002   0.000  -0.002
  173        0.000   0.001   0.000   0.001
  174        0.000   0.001   0.000   0.001
  175       -0.000  -0.001   0.000  -0.001
  176        0.000   0.021   0.000   0.022
  177       -0.000  -0.022   0.000  -0.022
  178        0.009   0.087   0.000   0.096
  179        0.000   0.020   0.000   0.021
  180        0.000   0.021   0.000   0.022
  181       -0.001  -0.029   0.000  -0.030
  182       -0.000  -0.014   0.000  -0.014
  183        0.001   0.024   0.000   0.024
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.019   0.000   0.020
  186        0.000   0.022   0.000   0.022
  187       -0.000  -0.020   0.000  -0.020
  188       -0.000  -0.020   0.000  -0.020
  189        0.001   0.023   0.000   0.024
  190        0.000   0.021   0.000   0.021
  191       -0.000  -0.022   0.000  -0.022
  192       -0.000  -0.002   0.000  -0.002
  193        0.000   0.002   0.000   0.002
  194        0.000   0.002   0.000   0.002
  195       -0.000  -0.001   0.000  -0.001
  196       -0.000  -0.002   0.000  -0.002
  197        0.000   0.002   0.000   0.002
  198        0.000   0.002   0.000   0.002
  199       -0.000  -0.002   0.000  -0.002
  200        0.000   0.002   0.000   0.002
  201       -0.000  -0.003   0.000  -0.003
  202       -0.000  -0.002   0.000  -0.002
  203        0.000   0.002   0.000   0.002
  204        0.000   0.002   0.000   0.002
  205        0.000   0.001   0.000   0.001
  206       -0.000  -0.003   0.000  -0.003
  207        0.000   0.002   0.000   0.002
  208        0.009   0.068   4.190   4.267
--------------------------------------------------
tot          0.056   0.571   4.190   4.816

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    157.3196: real time    158.2896
    FORNL :  cpu time      0.7151: real time      0.7186
    STRESS:  cpu time      2.0928: real time      2.1039
    FORCOR:  cpu time      0.2105: real time      0.2115
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.57517-13326.16838-14546.16632   334.63977  -207.23257   905.07307
  Hartree  8680.03837  9763.95149  8648.85221   201.24072  -164.59928   714.16341
  E(xc)   -3260.89851 -3256.85213 -3259.80855    -1.06532    -0.06061     0.22560
  Local   -9980.54548-12267.16470 -9918.09198  -528.12006   377.79575 -1614.93743
  n-local  -529.32541  -582.55838  -548.08667    14.99433     0.16523    -1.86739
  augment   650.82622   658.95605   652.95950    -4.07808    -0.07434    -0.77021
  Kinetic 19614.39684 19638.84475 19615.18504   -14.32829     4.78919    -2.94283
  Fock    -3082.22996 -3080.49402 -3082.28481     0.22678    -0.99171     0.52858
  -------------------------------------------------------------------------------------
  Total     -50.09271   -54.26495   -40.22119     3.50985     9.79166    -0.52722
  in kB     -26.48105   -28.68666   -21.26256     1.85545     5.17627    -0.27871
  external pressure =      -25.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.377E+01 -.245E+02 0.289E+02   -.406E+01 0.242E+02 -.285E+02   0.218E+00 0.272E+00 -.328E+00
   0.181E+01 -.720E+01 0.184E+02   -.215E+01 0.690E+01 -.179E+02   0.245E+00 0.227E+00 -.327E+00
   -.102E+02 0.187E+02 0.336E+02   0.986E+01 -.189E+02 -.331E+02   0.229E+00 0.145E+00 -.419E+00
   0.376E+01 -.787E+01 0.285E+02   -.403E+01 0.757E+01 -.279E+02   0.196E+00 0.231E+00 -.389E+00
   0.557E+01 -.657E+01 0.299E+02   -.581E+01 0.633E+01 -.293E+02   0.180E+00 0.182E+00 -.400E+00
   0.603E+01 -.458E+01 0.236E+02   -.625E+01 0.432E+01 -.231E+02   0.178E+00 0.197E+00 -.371E+00
   0.797E+01 -.283E+01 0.271E+02   -.834E+01 0.259E+01 -.267E+02   0.269E+00 0.180E+00 -.357E+00
   0.554E+01 -.577E+01 0.271E+02   -.580E+01 0.551E+01 -.266E+02   0.199E+00 0.198E+00 -.392E+00
   -.170E+00 0.243E+01 -.240E+02   0.460E+00 -.221E+01 0.235E+02   -.208E+00 -.177E+00 0.391E+00
   -.569E+00 0.731E+01 -.283E+02   0.789E+00 -.708E+01 0.278E+02   -.168E+00 -.176E+00 0.382E+00
   -.524E+01 0.110E+02 -.230E+02   0.547E+01 -.107E+02 0.225E+02   -.171E+00 -.189E+00 0.396E+00
   -.269E+01 0.635E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.225E+00 -.206E+00 0.385E+00
   -.870E+01 0.143E+01 -.227E+02   0.899E+01 -.118E+01 0.222E+02   -.223E+00 -.192E+00 0.362E+00
   -.156E+02 0.118E+02 -.546E+02   0.159E+02 -.116E+02 0.540E+02   -.165E+00 -.192E+00 0.480E+00
   -.336E+01 0.852E+01 -.268E+02   0.366E+01 -.821E+01 0.263E+02   -.227E+00 -.233E+00 0.373E+00
   -.628E+01 0.221E+01 -.274E+02   0.652E+01 -.195E+01 0.269E+02   -.180E+00 -.191E+00 0.371E+00
   -.143E+02 -.361E+01 -.549E+01   0.134E+02 0.337E+01 0.488E+01   0.945E+00 0.264E+00 0.737E+00
   -.122E+02 -.700E+01 -.590E+01   0.116E+02 0.632E+01 0.520E+01   0.742E+00 0.745E+00 0.835E+00
   -.121E+02 -.749E+01 -.612E+01   0.114E+02 0.680E+01 0.549E+01   0.762E+00 0.779E+00 0.763E+00
   -.105E+02 -.822E+01 -.469E+01   0.101E+02 0.748E+01 0.411E+01   0.434E+00 0.786E+00 0.681E+00
   -.114E+02 -.683E+01 -.713E+01   0.108E+02 0.621E+01 0.643E+01   0.728E+00 0.675E+00 0.849E+00
   -.115E+02 -.601E+01 -.498E+01   0.108E+02 0.536E+01 0.436E+01   0.764E+00 0.723E+00 0.745E+00
   -.119E+02 -.673E+01 -.520E+01   0.113E+02 0.616E+01 0.464E+01   0.773E+00 0.677E+00 0.713E+00
   0.125E+02 0.772E+01 0.624E+01   -.119E+02 -.706E+01 -.554E+01   -.761E+00 -.732E+00 -.825E+00
   0.128E+02 0.533E+01 0.544E+01   -.122E+02 -.471E+01 -.483E+01   -.761E+00 -.668E+00 -.742E+00
   0.142E+02 0.641E+01 0.897E+01   -.136E+02 -.569E+01 -.852E+01   -.704E+00 -.710E+00 -.538E+00
   0.130E+02 0.860E+01 0.483E+01   -.124E+02 -.796E+01 -.418E+01   -.777E+00 -.713E+00 -.770E+00
   0.118E+02 0.729E+01 0.462E+01   -.111E+02 -.660E+01 -.403E+01   -.834E+00 -.764E+00 -.695E+00
   0.999E+01 0.168E+01 0.239E+01   -.931E+01 -.100E+01 -.180E+01   -.774E+00 -.696E+00 -.768E+00
   0.123E+02 0.694E+01 0.701E+01   -.116E+02 -.629E+01 -.636E+01   -.887E+00 -.739E+00 -.735E+00
   0.112E+02 0.910E+01 0.284E+01   -.105E+02 -.856E+01 -.228E+01   -.821E+00 -.602E+00 -.686E+00
   -.191E+02 -.137E+02 -.185E+02   0.212E+02 0.137E+02 0.180E+02   -.206E+01 -.870E-01 0.421E+00
   -.171E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.208E+01 -.322E+00 0.558E+00
   -.224E+02 -.119E+02 -.118E+02   0.246E+02 0.120E+02 0.113E+02   -.210E+01 -.124E+00 0.548E+00
   -.190E+02 -.597E+01 -.228E+02   0.212E+02 0.603E+01 0.222E+02   -.218E+01 -.106E+00 0.533E+00
   -.189E+02 -.109E+02 -.183E+02   0.210E+02 0.111E+02 0.177E+02   -.206E+01 -.231E+00 0.634E+00
   -.186E+02 -.141E+02 -.176E+02   0.208E+02 0.143E+02 0.171E+02   -.214E+01 -.288E+00 0.506E+00
   -.176E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.213E+01 -.314E+00 0.587E+00
   -.179E+02 -.105E+02 -.184E+02   0.201E+02 0.107E+02 0.178E+02   -.212E+01 -.258E+00 0.554E+00
   0.263E+02 0.109E+02 0.189E+02   -.289E+02 -.111E+02 -.184E+02   0.251E+01 0.252E+00 -.533E+00
   0.207E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.181E+02   0.200E+01 0.238E+00 -.753E+00
   0.191E+02 0.143E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.207E+01 0.166E+00 -.565E+00
   0.194E+02 0.125E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.201E+01 0.266E+00 -.483E+00
   -.415E+00 0.848E+01 0.193E+02   -.194E+01 -.928E+01 -.184E+02   0.242E+01 0.833E+00 -.877E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.119E+02 -.167E+02   0.204E+01 0.308E+00 -.533E+00
   0.188E+02 0.115E+02 0.187E+02   -.209E+02 -.117E+02 -.180E+02   0.206E+01 0.220E+00 -.640E+00
   0.184E+02 0.116E+02 0.175E+02   -.206E+02 -.117E+02 -.168E+02   0.211E+01 0.232E+00 -.617E+00
   -.735E+01 0.518E+01 -.219E+02   0.972E+01 -.532E+01 0.197E+02   -.240E+01 0.148E+00 0.228E+01
   0.534E+01 0.503E+01 -.384E+02   -.266E+01 -.524E+01 0.361E+02   -.283E+01 0.192E+00 0.245E+01
   -.991E+01 0.120E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.220E+01 -.217E+00 0.251E+01
   -.930E+01 0.895E+01 -.269E+02   0.115E+02 -.884E+01 0.243E+02   -.218E+01 -.888E-01 0.262E+01
   -.847E+01 0.827E+01 -.253E+02   0.106E+02 -.813E+01 0.228E+02   -.218E+01 -.131E+00 0.254E+01
   -.130E+02 0.729E+01 -.292E+02   0.149E+02 -.724E+01 0.263E+02   -.183E+01 -.237E-01 0.289E+01
   -.682E+01 0.104E+02 -.243E+02   0.905E+01 -.101E+02 0.218E+02   -.226E+01 -.218E+00 0.261E+01
   -.758E+01 0.103E+02 -.249E+02   0.980E+01 -.100E+02 0.224E+02   -.223E+01 -.247E+00 0.252E+01
   0.128E+02 -.136E+02 0.267E+02   -.151E+02 0.134E+02 -.242E+02   0.226E+01 0.181E+00 -.254E+01
   0.928E+01 -.917E+01 0.231E+02   -.115E+02 0.900E+01 -.207E+02   0.225E+01 0.128E+00 -.245E+01
   0.914E+01 -.331E+01 0.245E+02   -.115E+02 0.295E+01 -.219E+02   0.236E+01 0.314E+00 -.257E+01
   0.720E+01 -.978E+01 0.276E+02   -.965E+01 0.949E+01 -.250E+02   0.243E+01 0.271E+00 -.250E+01
   0.226E+01 -.166E+02 0.249E+02   -.449E+01 0.163E+02 -.224E+02   0.227E+01 0.287E+00 -.254E+01
   0.731E+01 -.873E+01 0.237E+02   -.955E+01 0.848E+01 -.211E+02   0.225E+01 0.187E+00 -.260E+01
   0.763E+01 -.682E+01 0.257E+02   -.978E+01 0.664E+01 -.231E+02   0.218E+01 0.165E+00 -.258E+01
   0.796E+01 -.981E+01 0.263E+02   -.101E+02 0.960E+01 -.236E+02   0.218E+01 0.190E+00 -.264E+01
   0.273E+01 -.225E+02 0.790E+01   -.596E+01 0.212E+02 -.596E+01   0.319E+01 0.129E+01 -.211E+01
   0.484E+00 -.985E+01 -.155E+02   -.361E+01 0.808E+01 0.177E+02   0.320E+01 0.179E+01 -.221E+01
   0.529E+00 -.140E+02 -.121E+02   -.352E+01 0.122E+02 0.139E+02   0.311E+01 0.183E+01 -.183E+01
   0.186E+01 -.180E+02 -.138E+02   -.488E+01 0.160E+02 0.155E+02   0.311E+01 0.200E+01 -.182E+01
   0.758E+00 -.189E+02 -.116E+02   -.376E+01 0.170E+02 0.134E+02   0.309E+01 0.194E+01 -.183E+01
   0.219E+01 -.155E+02 -.140E+02   -.506E+01 0.137E+02 0.159E+02   0.301E+01 0.185E+01 -.192E+01
   0.158E+01 -.146E+02 -.114E+02   -.468E+01 0.128E+02 0.132E+02   0.320E+01 0.189E+01 -.192E+01
   0.106E+01 -.175E+02 -.126E+02   -.406E+01 0.157E+02 0.144E+02   0.314E+01 0.183E+01 -.190E+01
   -.651E-01 0.150E+02 0.142E+02   0.307E+01 -.132E+02 -.159E+02   -.312E+01 -.186E+01 0.179E+01
   -.749E+00 0.155E+02 0.112E+02   0.370E+01 -.137E+02 -.130E+02   -.307E+01 -.192E+01 0.182E+01
   0.138E+02 0.260E+02 0.222E+02   -.106E+02 -.244E+02 -.242E+02   -.337E+01 -.165E+01 0.195E+01
   -.112E+01 0.165E+02 0.117E+02   0.417E+01 -.149E+02 -.135E+02   -.316E+01 -.168E+01 0.192E+01
   -.193E+01 0.149E+02 0.132E+02   0.501E+01 -.130E+02 -.150E+02   -.319E+01 -.193E+01 0.190E+01
   -.240E+01 0.155E+02 0.843E+01   0.539E+01 -.138E+02 -.102E+02   -.314E+01 -.184E+01 0.191E+01
   -.438E+01 0.215E+02 0.155E+02   0.731E+01 -.194E+02 -.172E+02   -.296E+01 -.213E+01 0.169E+01
   -.105E+01 0.170E+02 0.130E+02   0.401E+01 -.152E+02 -.147E+02   -.309E+01 -.196E+01 0.181E+01
   0.684E+02 0.652E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.103E+02 0.108E+02 -.536E+01
   0.652E+02 0.651E+02 -.211E+02   -.777E+02 -.781E+02 0.278E+02   0.101E+02 0.105E+02 -.541E+01
   0.652E+02 0.672E+02 -.191E+02   -.778E+02 -.802E+02 0.257E+02   0.102E+02 0.105E+02 -.540E+01
   0.646E+02 0.658E+02 -.193E+02   -.772E+02 -.786E+02 0.260E+02   0.101E+02 0.103E+02 -.541E+01
   -.234E+02 0.928E+02 -.375E+02   0.870E+01 -.107E+03 0.440E+02   0.119E+02 0.119E+02 -.533E+01
   0.623E+02 0.658E+02 -.208E+02   -.748E+02 -.789E+02 0.275E+02   0.101E+02 0.106E+02 -.553E+01
   0.635E+02 0.630E+02 -.208E+02   -.762E+02 -.758E+02 0.275E+02   0.102E+02 0.104E+02 -.550E+01
   0.638E+02 0.644E+02 -.217E+02   -.765E+02 -.773E+02 0.283E+02   0.102E+02 0.104E+02 -.539E+01
   -.653E+02 -.655E+02 0.179E+02   0.781E+02 0.784E+02 -.245E+02   -.103E+02 -.105E+02 0.537E+01
   -.655E+02 -.744E+02 0.148E+02   0.782E+02 0.866E+02 -.214E+02   -.103E+02 -.999E+01 0.543E+01
   -.679E+02 -.642E+02 0.232E+02   0.806E+02 0.768E+02 -.296E+02   -.102E+02 -.102E+02 0.518E+01
   -.687E+02 -.513E+02 0.111E+02   0.815E+02 0.637E+02 -.178E+02   -.103E+02 -.100E+02 0.545E+01
   -.636E+02 -.625E+02 0.209E+02   0.762E+02 0.753E+02 -.274E+02   -.101E+02 -.104E+02 0.533E+01
   -.626E+02 -.690E+02 0.225E+02   0.751E+02 0.823E+02 -.294E+02   -.101E+02 -.108E+02 0.564E+01
   -.606E+02 -.680E+02 0.256E+02   0.732E+02 0.812E+02 -.325E+02   -.102E+02 -.107E+02 0.562E+01
   -.618E+02 -.631E+02 0.192E+02   0.744E+02 0.761E+02 -.258E+02   -.102E+02 -.105E+02 0.534E+01
   -.328E+02 -.549E+02 -.759E+02   0.404E+02 0.627E+02 0.917E+02   -.620E+01 -.630E+01 -.128E+02
   -.161E+02 -.457E+02 -.104E+03   0.212E+02 0.539E+02 0.121E+03   -.415E+01 -.671E+01 -.142E+02
   -.337E+02 -.423E+02 -.840E+02   0.410E+02 0.503E+02 0.100E+03   -.593E+01 -.656E+01 -.129E+02
   -.291E+02 -.503E+02 -.898E+02   0.359E+02 0.587E+02 0.106E+03   -.553E+01 -.681E+01 -.132E+02
   -.304E+02 -.498E+02 -.873E+02   0.376E+02 0.579E+02 0.103E+03   -.582E+01 -.656E+01 -.131E+02
   -.332E+02 -.453E+02 -.909E+02   0.408E+02 0.530E+02 0.107E+03   -.621E+01 -.629E+01 -.130E+02
   -.273E+02 -.443E+02 -.850E+02   0.343E+02 0.523E+02 0.101E+03   -.572E+01 -.656E+01 -.130E+02
   -.311E+02 -.465E+02 -.862E+02   0.385E+02 0.544E+02 0.102E+03   -.609E+01 -.648E+01 -.128E+02
   0.333E+02 0.438E+02 0.910E+02   -.403E+02 -.520E+02 -.107E+03   0.566E+01 0.668E+01 0.131E+02
   0.325E+02 0.463E+02 0.839E+02   -.398E+02 -.543E+02 -.999E+02   0.594E+01 0.652E+01 0.129E+02
   0.445E+02 0.584E+02 0.912E+02   -.532E+02 -.669E+02 -.107E+03   0.708E+01 0.692E+01 0.130E+02
   0.335E+02 0.465E+02 0.871E+02   -.413E+02 -.543E+02 -.103E+03   0.633E+01 0.643E+01 0.127E+02
   0.251E+02 0.397E+02 0.890E+02   -.322E+02 -.477E+02 -.105E+03   0.578E+01 0.654E+01 0.128E+02
   0.297E+02 0.473E+02 0.811E+02   -.371E+02 -.553E+02 -.969E+02   0.606E+01 0.653E+01 0.128E+02
   0.291E+02 0.513E+02 0.890E+02   -.364E+02 -.592E+02 -.105E+03   0.591E+01 0.645E+01 0.129E+02
   0.295E+02 0.466E+02 0.885E+02   -.366E+02 -.547E+02 -.105E+03   0.581E+01 0.661E+01 0.130E+02
   -.104E+03 -.507E+01 0.103E+02   0.121E+03 0.745E+01 -.126E+02   -.142E+02 -.195E+01 0.181E+01
   -.641E+02 -.119E+02 -.767E+02   0.843E+02 0.128E+02 0.737E+02   -.163E+02 -.678E+00 0.250E+01
   -.103E+03 -.105E+01 0.104E+02   0.120E+03 0.289E+01 -.128E+02   -.141E+02 -.152E+01 0.191E+01
   -.103E+03 -.108E+01 0.872E+01   0.120E+03 0.272E+01 -.111E+02   -.141E+02 -.134E+01 0.189E+01
   -.101E+03 -.195E+01 0.920E+01   0.119E+03 0.334E+01 -.116E+02   -.141E+02 -.114E+01 0.188E+01
   -.102E+03 -.278E+01 0.934E+01   0.120E+03 0.427E+01 -.120E+02   -.142E+02 -.123E+01 0.210E+01
   -.996E+02 -.178E+00 0.117E+02   0.117E+03 0.174E+01 -.140E+02   -.141E+02 -.130E+01 0.181E+01
   -.100E+03 -.992E+00 0.105E+02   0.118E+03 0.285E+01 -.131E+02   -.140E+02 -.154E+01 0.201E+01
   0.106E+03 -.187E+01 -.782E+01   -.123E+03 0.244E+00 0.102E+02   0.142E+02 0.133E+01 -.185E+01
   0.103E+03 0.247E+01 -.114E+02   -.120E+03 -.416E+01 0.141E+02   0.139E+02 0.139E+01 -.207E+01
   0.104E+03 0.797E+01 -.134E+02   -.121E+03 -.100E+02 0.160E+02   0.140E+02 0.168E+01 -.208E+01
   0.103E+03 0.363E+01 -.403E+01   -.121E+03 -.587E+01 0.646E+01   0.140E+02 0.182E+01 -.193E+01
   0.922E+02 -.124E+02 -.143E+02   -.110E+03 0.106E+02 0.166E+02   0.142E+02 0.152E+01 -.176E+01
   0.996E+02 0.287E+01 -.122E+02   -.117E+03 -.465E+01 0.148E+02   0.139E+02 0.147E+01 -.206E+01
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 -----------------------------------------------------------------------------------------------
   0.442E+00 -.158E+01 0.278E+01   -.355E-13 -.469E-12 0.565E-12   -.518E+00 0.128E+01 -.252E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59787      2.65542      4.96921         0.006098      0.005600     -0.012766
      1.61408     -1.00636     11.87252        -0.001367      0.003347      0.011198
      1.80964     10.15966      4.97185         0.016286     -0.002424     -0.008596
     -0.17896      6.50736     11.86857        -0.001650      0.004241      0.005876
     10.93019      2.64476      4.97968         0.002926      0.000613     -0.002004
      8.94840     -1.00406     11.85527         0.012053      0.003426      0.001244
      9.13351     10.14786      4.98688        -0.005729      0.007532     -0.002649
      7.14075      6.51389     11.84245         0.011460      0.005309      0.008969
     -0.06185      1.22939      1.89160         0.008183     -0.018379      0.001751
     -2.03888     -2.43988      8.79187        -0.008175     -0.007477     -0.000804
     -1.87429      8.72787      1.89150        -0.001645      0.000142      0.002442
     -3.84931      5.09179      8.78348        -0.002717     -0.005158      0.004806
      7.26058      1.22237      1.91179        -0.005503     -0.013266      0.000146
      5.29168     -2.42097      8.77997         0.009006     -0.019202      0.008501
      5.46704      8.74001      1.89713        -0.005226      0.002102      0.004895
      3.46924      5.08479      8.78455        -0.005230     -0.002054      0.001861
      1.86454     -5.25132     12.33766         0.063917     -0.006906      0.106578
      2.03418      5.94559      5.46953         0.073225      0.008243      0.094490
      0.05554      2.29489     12.33845         0.064388      0.027606      0.105597
     11.19371     -1.59476      5.45831         0.026270     -0.016088      0.075090
      9.17687     -5.23537     12.33574         0.089000      0.005194      0.125309
      9.36196      5.93500      5.46086         0.074318      0.005667      0.097394
      7.38125      2.28281     12.34228         0.118053      0.059248      0.124674
     -0.29920      5.45005      1.42000        -0.071775     -0.010762     -0.097824
     -2.27978      1.81236      8.29635        -0.081846      0.009963     -0.108632
     -2.11730     12.96158      1.40487        -0.003876      0.072152     -0.074251
     -4.09255      9.29675      8.30134        -0.072936     -0.014346     -0.091494
      7.02029      5.44486      1.42647        -0.080955     -0.010482     -0.089668
      5.03903      1.78535      8.30513        -0.051536      0.041711     -0.154269
      5.22829     12.96347      1.41714        -0.077147     -0.031740     -0.062781
      3.23117      9.33187      8.28695        -0.073948     -0.016380     -0.110291
      3.82991      5.40579      1.16527        -0.006778     -0.040785     -0.010931
      1.83696      1.75920      8.06695        -0.041502      0.043603     -0.040919
      2.02633     12.90918      1.17648        -0.009062     -0.006204     -0.024196
      0.03029      9.29052      8.02885        -0.019861     -0.047770     -0.012652
     11.15641      5.39157      1.17455        -0.001033     -0.036239      0.000815
      9.18523      1.74497      8.06168         0.014506     -0.038259     -0.027773
      9.34917     12.91583      1.16329         0.012787     -0.012146     -0.006661
      7.36573      9.24858      8.06384         0.002336     -0.038653     -0.030568
     -0.27556     -1.52135      5.71638        -0.051787      0.063295     -0.016341
     -2.27879     -5.16743     12.56386         0.027223      0.021061      0.032206
     -2.09708      5.98397      5.70730         0.000734      0.024044      0.011664
     -4.07442      2.34040     12.58291         0.017888      0.064996      0.014423
      7.11147     -1.53871      5.71606         0.102649      0.037022     -0.017589
      5.05103     -5.18506     12.59001        -0.013602      0.027466      0.037652
      5.22679      5.98775      5.71447         0.008739      0.036173      0.004681
      3.24871      2.34331     12.58317        -0.019525      0.064937      0.043391
      3.77657      2.43338      1.04491        -0.062408      0.001925      0.045219
      1.75198     -1.21628      8.02818        -0.189880     -0.008373      0.103165
      1.97512      9.93012      1.07500        -0.049444      0.047258      0.026129
     -0.02111      6.30228      7.95619        -0.062176      0.027071      0.029928
     11.10424      2.40641      1.07826        -0.057342      0.016263      0.048696
      9.17271     -1.23792      7.96903        -0.011561      0.031918     -0.005768
      9.30021      9.92951      1.07451        -0.067293      0.045780      0.065975
      7.31517      6.27022      7.95619        -0.043782      0.035113      0.024157
     -0.23060      1.45990      5.80779         0.024132     -0.020813     -0.042996
     -2.22284     -2.18722     12.67671         0.060182     -0.040638     -0.027663
     -2.06145      8.96405      5.79540         0.038566     -0.042344     -0.026975
     -4.02616      5.31750     12.68462         0.017858     -0.014222      0.020999
      7.08937      1.44678      5.81679         0.069652     -0.014154     -0.033612
      5.10079     -2.20121     12.69089         0.048269     -0.058839      0.004158
      5.29008      8.97320      5.80489         0.069433     -0.013986     -0.059681
      3.29635      5.32801     12.67412         0.040681     -0.023592      0.005453
      3.62448     -0.17962      2.70028         0.013960      0.020646     -0.192936
      1.63222     -3.84997      9.62967         0.123865      0.047325     -0.074637
      1.83174      7.32070      2.74316         0.165045      0.094292     -0.111783
     -0.15325      3.69480      9.62227         0.126019      0.104249     -0.080001
     10.95751     -0.20405      2.74369         0.135829      0.067449     -0.087726
      8.97573     -3.85179      9.62355         0.186672      0.102924     -0.115181
      9.15642      7.31662      2.74287         0.151614      0.090019     -0.093895
      7.17321      3.65817      9.62495         0.189295      0.102935     -0.107351
     -0.09214      4.06853      4.13953        -0.160961     -0.094373      0.092860
     -2.07618      0.42443     11.01149        -0.169819     -0.089054      0.106815
     -1.92551     11.55273      4.11754        -0.254200     -0.096414     -0.026040
     -3.87983      7.92822     11.01745        -0.157272     -0.097282      0.109565
      7.22436      4.06209      4.14685        -0.153720     -0.092285      0.097605
      5.24836      0.41150     11.02491        -0.205136     -0.115457      0.159904
      5.48933     11.57454      4.12533        -0.084539     -0.066913      0.057556
      3.44519      7.93789     11.00622        -0.179187     -0.104997      0.121595
     -1.79470     -1.97852      5.84345         0.005713      0.002663     -0.011991
     -3.80207     -5.61844     12.70510        -0.060359      0.012745     -0.032958
     -3.62288      5.53966      5.84264        -0.039485      0.008670     -0.020903
     -5.60048      1.89754     12.72062        -0.064355     -0.009398     -0.029830
      5.61174     -2.05389      5.87489        -0.157569      0.023115     -0.007560
      3.52865     -5.64121     12.72756        -0.029361      0.010729     -0.029519
      3.69951      5.54884      5.85558        -0.045918      0.004860     -0.019711
      1.72233      1.90022     12.71871        -0.025810     -0.001853     -0.031615
      5.35705      5.84691      1.03393         0.045017     -0.003312      0.020851
      3.37065      2.17217      7.93054         0.047311     -0.030341      0.035056
      3.55534     13.34474      1.04624         0.037425     -0.003679      0.017686
      1.56255      9.71533      7.89519         0.047325      0.001896      0.025006
     12.68243      5.83762      1.04001         0.037359     -0.005777      0.017839
     10.70452      2.20889      7.91209         0.038478     -0.005729      0.027004
     10.87240     13.36556      1.01781         0.008545     -0.016764      0.015845
      8.89136      9.69206      7.92807         0.036857     -0.004052      0.023054
      3.90126      1.37442      2.26288         0.002749     -0.026636      0.034136
      1.82717     -2.25897      9.26737         0.003878     -0.018533     -0.014210
      2.09812      8.88510      2.31232        -0.022037     -0.066073      0.029457
      0.09598      5.26739      9.20538        -0.014531     -0.056691      0.019365
     11.22283      1.36346      2.31911        -0.015706     -0.043486      0.011694
      9.27946     -2.29017      9.20195        -0.029253     -0.077167      0.037454
      9.41692      8.88306      2.31244        -0.014864     -0.061349      0.015387
      7.44318      5.22037      9.18909        -0.027070     -0.072312      0.028271
     -0.34701      2.50101      4.56618         0.023198      0.061319     -0.014551
     -2.34433     -1.14015     11.44087         0.020899      0.064464     -0.027738
     -2.22533      9.99546      4.54831         0.032638      0.067686     -0.008847
     -4.16023      6.36849     11.45396         0.018797      0.066777     -0.038275
      6.96662      2.49591      4.58043         0.018373      0.055225     -0.015803
      4.97601     -1.15189     11.45678         0.025741      0.094705     -0.051221
      5.19403     10.01615      4.56168         0.007728      0.032277     -0.003315
      3.17950      6.37019     11.43160         0.023104      0.072855     -0.036142
      5.03928      2.35735      0.09244         0.030544     -0.010859     -0.049602
      3.05409     -1.31966      7.12766         0.127493     -0.011757     -0.096131
      3.23444      9.85867      0.11183         0.028611     -0.025724     -0.055684
      1.24003      6.21665      6.99659         0.029351     -0.012349     -0.044344
     12.36188      2.31985      0.11369         0.027360     -0.011156     -0.061313
     10.42334     -1.32873      6.99784         0.016529     -0.010256     -0.023052
     10.55972      9.84364      0.11374         0.030461     -0.035297     -0.071545
      8.57032      6.19899      6.98881         0.020290     -0.020673     -0.039588
     -1.49170      1.54501      6.76668        -0.012474      0.013394      0.042810
     -3.47620     -2.11073     13.64726        -0.030356      0.018271      0.045221
     -3.31167      9.03035      6.76914        -0.017672      0.018028      0.041323
     -5.28749      5.38005     13.64338        -0.019867     -0.005484      0.012711
      5.82602      1.51811      6.77419        -0.037332      0.005366      0.069104
      3.84715     -2.12356     13.65953        -0.016801      0.020274      0.030808
      4.02475      9.06722      6.75790        -0.039883      0.017596      0.064201
      2.03642      5.41282     13.63509        -0.012111      0.011429      0.021636
      4.85720     -1.07438      2.12102        -0.029047      0.017147      0.045919
      2.87506     -4.67242      8.96383        -0.047685      0.033609      0.025580
      3.05756      6.45048      2.11345        -0.059978      0.024686      0.033406
      1.08285      2.84487      8.98487        -0.029668     -0.000924      0.021245
     12.18225     -1.07462      2.11371        -0.049558      0.018422      0.028646
     10.19503     -4.74364      9.01256        -0.070218      0.028772      0.043159
     10.38265      6.44274      2.11708        -0.052381      0.019599      0.027564
      8.40325      2.78037      9.01267        -0.071036      0.023384      0.040638
     -1.32466      4.93294      4.76461         0.058171     -0.022249     -0.033531
     -3.30621      1.29219     11.63554         0.060183     -0.031147     -0.037698
     -3.09607     12.46971      4.77672         0.090442     -0.022186     -0.016872
     -5.10218      8.82104     11.62290         0.048700     -0.014349     -0.032388
      5.99548      4.93375      4.77089         0.051952     -0.020770     -0.027394
      4.02356      1.29298     11.64155         0.084087     -0.044233     -0.058266
      4.30039     12.48745      4.75214        -0.000726     -0.002147     -0.002819
      2.22330      8.80902     11.64076         0.068895     -0.027019     -0.044374
      3.69108     -0.16110      4.30143         0.012235     -0.119599      0.147295
      1.74144     -3.92477     11.22135        -0.044470     -0.015036     -0.009818
      1.92123      7.27358      4.34110        -0.053150     -0.027449      0.007047
     -0.06354      3.63175     11.21986        -0.041540     -0.036026     -0.003427
     11.04712     -0.25976      4.34143        -0.037796     -0.014880      0.001961
      9.04402     -3.89739     11.22268        -0.062455     -0.029436      0.001148
      9.24577      7.26959      4.34094        -0.051477     -0.029898      0.001932
      7.25323      3.61704     11.22332        -0.066126     -0.052665     -0.001510
     -0.17660      4.11661      2.54094         0.051612      0.034276     -0.001818
     -2.15980      0.47624      9.41381         0.062406      0.023849      0.001839
     -2.02657     11.62395      2.52331         0.045071     -0.018776      0.057598
     -3.95939      7.96217      9.41867         0.047273      0.033600     -0.008909
      7.13300      4.11025      2.54839         0.052783      0.031563     -0.002101
      5.16731      0.45405      9.42655         0.057166      0.019564     -0.007213
      5.38849     11.62295      2.52760         0.035849      0.023799     -0.006751
      3.35190      7.99720      9.40893         0.054058      0.033912     -0.003116
      3.66926      3.89698      1.74600         0.010567      0.010503     -0.005769
      1.63431      0.26777      8.68527         0.043256     -0.041265     -0.021925
      1.86307     11.40167      1.76207         0.008254     -0.018703     -0.001378
     -0.13926      7.78425      8.62043         0.012438      0.007535     -0.006644
     11.00112      3.88172      1.75816         0.009662      0.003957     -0.009352
      9.06684      0.23484      8.65278        -0.000721     -0.005831      0.005072
      9.19855     11.40682      1.74921         0.013278     -0.024241     -0.013637
      7.20847      7.73922      8.64806         0.006757     -0.007564     -0.005707
     -0.12217     -0.01442      5.12741        -0.000509     -0.009225      0.018294
     -2.12464     -3.65646     11.98156        -0.012538      0.013233      0.002249
     -1.93784      7.49034      5.11757        -0.006844      0.010544      0.004911
     -3.90948      3.84782     11.99593        -0.008318     -0.022567     -0.003149
      7.20303     -0.02443      5.13060        -0.022714     -0.011332      0.013177
      5.20202     -3.67472     12.00734        -0.007164      0.016430     -0.003705
      5.38769      7.49580      5.12845        -0.013485     -0.001625      0.010505
      3.40385      3.85202     11.99680        -0.003538     -0.013166     -0.006030
      1.31241      4.53887      4.73206         0.015935      0.020541     -0.020913
     -0.67000      0.88922     11.60387         0.016226      0.013454     -0.034827
     -0.48619     11.95592      4.68249         0.095036      0.110194      0.047300
     -2.46899      8.37735     11.61254         0.016032      0.023864     -0.031929
      8.63468      4.52894      4.72808         0.010374      0.018188     -0.027165
      6.65894      0.87228     11.61163        -0.001568      0.003378     -0.050730
      6.90486     12.01884      4.71397         0.009142      0.019675     -0.017237
      4.85648      8.39589     11.59290         0.009918      0.022120     -0.037141
      2.22011     -0.66430      2.12157         0.011001     -0.016511      0.038239
      0.23354     -4.33529      9.03688         0.001764     -0.004023      0.025441
      0.42169      6.85672      2.15821        -0.014554     -0.018012      0.029474
     -1.55717      3.21970      9.03225        -0.001902     -0.018780      0.029393
      9.54732     -0.66394      2.15525        -0.004981     -0.007711      0.027060
      7.56563     -4.29816      9.02162        -0.019421     -0.020706      0.030786
      7.74571      6.85130      2.16096        -0.008374     -0.018634      0.025923
      5.76624      3.19425      9.03359        -0.030638     -0.038958      0.032106
      1.16683      1.76422      6.58189         0.009395      0.008185      0.031583
     -0.82057     -1.87845     13.44244        -0.014722      0.019513      0.004536
     -0.66120      9.30352      6.55168        -0.003785      0.024584      0.010216
     -2.62797      5.63146     13.45589        -0.005141      0.011903      0.004013
      8.48763      1.75470      6.58901        -0.018502      0.011110      0.006861
      6.50438     -1.89261     13.45349        -0.020458      0.022149     -0.005842
      6.68527      9.27174      6.58428        -0.015086      0.012196      0.021236
      4.69335      5.63743     13.44460        -0.018196      0.010201     -0.003165
      2.37480      2.12441      0.28320         0.006090     -0.004184     -0.020411
      0.38901     -1.53141      7.20288         0.067411     -0.013721      0.001916
      0.57704      9.61974      0.30445         0.010004     -0.024769     -0.010460
     -1.41530      5.97162      7.18626         0.018739     -0.011547     -0.007825
      9.70402      2.09803      0.31074         0.013427     -0.010543     -0.019134
      7.78084     -1.53763      7.19598        -0.017057     -0.020139     -0.003943
      7.89987      9.62497      0.30485         0.018232     -0.025318     -0.026675
      5.91279      5.96397      7.19193         0.008515     -0.019326     -0.004254
      3.85239     -1.57985      5.47807         0.056250      0.048513     -0.014320
 -----------------------------------------------------------------------------------
    total drift:                               -0.025676     -0.097061     -0.086244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.01347458 eV

  energy  without entropy=    -2094.98060784  energy(sigma->0) =    -2094.99704121



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9425: real time      2.9558


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.792E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.3043: real time      6.2689
    FEWALD:  cpu time      0.0126: real time      0.0127
    ORTHCH:  cpu time      0.7252: real time      0.7296
    POTLOK:  cpu time      2.9337: real time      2.9473
    EDDIAG:  cpu time     82.9821: real time     83.5337
    CHARGE:  cpu time      0.2557: real time      0.2570
 writing wavefunctions
     LOOP+:  cpu time    726.9829: real time    742.2107


--------------------------------------- Ionic step        2  -------------------------------------------




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      4.4328: real time      4.4586
    SETDIJ:  cpu time      3.1108: real time      3.1287
    TRIAL :  cpu time     88.9388: real time     89.7261
    CORREC:  cpu time     86.4011: real time     86.8688
    CHARGE:  cpu time      0.2491: real time      0.2508
    --------------------------------------------
      LOOP:  cpu time    183.1468: real time    184.4474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9869953E+00  (-0.6267530E+00)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      142.0021936 magnetization       3.6156168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27092.10366321
  -exchange      EXHF   =      4799.26107244
  -V(xc)+E(xc)   XCENC  =      1966.88820431
  PAW double counting   =    319074.19277883  -318196.61964315
  entropy T*S    EENTRO =        -0.03372813
  eigenvalues    EBANDS =    -10852.47742639
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.02647898 eV

  energy without entropy =    -2093.99275085  energy(sigma->0) =    -2094.00961492
  exchange ACFDT corr.  =        -0.15496275  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2421
    SETDIJ:  cpu time      2.6968: real time      2.7088
    TRIAL :  cpu time     86.0855: real time     86.6118
    CORREC:  cpu time    108.6374: real time    109.3228
    CHARGE:  cpu time      0.2566: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    197.9274: real time    199.1564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6370783E+00  (-0.2193134E+00)
 number of electron    1123.9999933 magnetization       4.9999984
 augmentation part      141.9882381 magnetization       3.5990978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27095.32223523
  -exchange      EXHF   =      4799.03286901
  -V(xc)+E(xc)   XCENC  =      1966.80737565
  PAW double counting   =    318553.16408499  -317675.79807429
  entropy T*S    EENTRO =        -0.03311220
  eigenvalues    EBANDS =    -10849.37881716
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.66355729 eV

  energy without entropy =    -2094.63044510  energy(sigma->0) =    -2094.64700119
  exchange ACFDT corr.  =        -0.28345060  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2423
    SETDIJ:  cpu time      2.6958: real time      2.7070
    TRIAL :  cpu time     85.5356: real time     86.0244
    CORREC:  cpu time     86.5920: real time     87.0708
    CHARGE:  cpu time      0.2510: real time      0.2525
    --------------------------------------------
      LOOP:  cpu time    175.3265: real time    176.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2230797E+00  (-0.6597820E-01)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      142.0041290 magnetization       3.6057529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.06624028
  -exchange      EXHF   =      4799.12429814
  -V(xc)+E(xc)   XCENC  =      1966.83049891
  PAW double counting   =    318540.14732830  -317662.44215443
  entropy T*S    EENTRO =        -0.03435394
  eigenvalues    EBANDS =    -10852.31222331
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.88663699 eV

  energy without entropy =    -2094.85228304  energy(sigma->0) =    -2094.86946001
  exchange ACFDT corr.  =        -0.58928939  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2424
    SETDIJ:  cpu time      2.6947: real time      2.7060
    TRIAL :  cpu time     85.4694: real time     85.9179
    CORREC:  cpu time    132.7788: real time    133.5333
    CHARGE:  cpu time      3.4607: real time      3.4771
    --------------------------------------------
      LOOP:  cpu time    224.6456: real time    225.8888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6567041E-01  (-0.1207818E-01)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9991758 magnetization       3.6050504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27094.89051459
  -exchange      EXHF   =      4799.23902370
  -V(xc)+E(xc)   XCENC  =      1966.89517749
  PAW double counting   =    318668.62683213  -317791.13943118
  entropy T*S    EENTRO =        -0.03369712
  eigenvalues    EBANDS =    -10850.51400888
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.95230740 eV

  energy without entropy =    -2094.91861028  energy(sigma->0) =    -2094.93545884
  exchange ACFDT corr.  =        -0.16374098  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2412: real time      0.2424
    SETDIJ:  cpu time      2.6878: real time      2.6987
    TRIAL :  cpu time     85.3924: real time     85.8574
    CORREC:  cpu time     86.6164: real time     87.0821
    CHARGE:  cpu time      0.2517: real time      0.2530
    --------------------------------------------
      LOOP:  cpu time    175.2490: real time    176.2057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193901E-01  (-0.4667015E-02)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9973389 magnetization       3.6075068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27094.10002020
  -exchange      EXHF   =      4799.23505188
  -V(xc)+E(xc)   XCENC  =      1966.88464482
  PAW double counting   =    318664.20119722  -317786.64735436
  entropy T*S    EENTRO =        -0.03396035
  eigenvalues    EBANDS =    -10851.36903653
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.96424641 eV

  energy without entropy =    -2094.93028606  energy(sigma->0) =    -2094.94726624
  exchange ACFDT corr.  =        -0.16823611  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2403: real time      0.2416
    SETDIJ:  cpu time      2.6958: real time      2.7072
    TRIAL :  cpu time     85.7051: real time     86.1765
    CORREC:  cpu time     86.6263: real time     87.1017
    CHARGE:  cpu time      0.2572: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.5365: real time    176.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4677478E-02  (-0.2329042E-02)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9956139 magnetization       3.6070837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.90804114
  -exchange      EXHF   =      4799.21126268
  -V(xc)+E(xc)   XCENC  =      1966.87182648
  PAW double counting   =    318612.64544907  -317735.10660723
  entropy T*S    EENTRO =        -0.03377395
  eigenvalues    EBANDS =    -10851.51382128
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.96892389 eV

  energy without entropy =    -2094.93514994  energy(sigma->0) =    -2094.95203691
  exchange ACFDT corr.  =        -0.17376480  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2466
    SETDIJ:  cpu time      2.6962: real time      2.7074
    TRIAL :  cpu time     85.4516: real time     85.9214
    CORREC:  cpu time     86.4641: real time     86.9361
    CHARGE:  cpu time      0.2588: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.1169: real time    176.0799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350373E-02  (-0.1622494E-02)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9970477 magnetization       3.6078214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.68017054
  -exchange      EXHF   =      4799.22715386
  -V(xc)+E(xc)   XCENC  =      1966.87481760
  PAW double counting   =    318578.99522320  -317701.44567666
  entropy T*S    EENTRO =        -0.03349139
  eigenvalues    EBANDS =    -10851.77381564
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97127426 eV

  energy without entropy =    -2094.93778287  energy(sigma->0) =    -2094.95452856
  exchange ACFDT corr.  =        -0.17963661  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2473
    SETDIJ:  cpu time      2.6893: real time      2.7004
    TRIAL :  cpu time     85.4765: real time     85.9396
    CORREC:  cpu time     86.6173: real time     87.0893
    CHARGE:  cpu time      0.2652: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    175.2953: real time    176.2567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629798E-02  (-0.1576036E-02)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9953840 magnetization       3.6057451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27094.06122001
  -exchange      EXHF   =      4799.25272196
  -V(xc)+E(xc)   XCENC  =      1966.88535857
  PAW double counting   =    318573.06742946  -317695.54577703
  entropy T*S    EENTRO =        -0.03314126
  eigenvalues    EBANDS =    -10851.40289348
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97290406 eV

  energy without entropy =    -2094.93976280  energy(sigma->0) =    -2094.95633343
  exchange ACFDT corr.  =        -0.18344653  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2451
    SETDIJ:  cpu time      2.6902: real time      2.7007
    TRIAL :  cpu time     87.4783: real time     88.5123
    CORREC:  cpu time     86.6586: real time     87.1380
    CHARGE:  cpu time      0.2519: real time      0.2532
    --------------------------------------------
      LOOP:  cpu time    177.3343: real time    178.8629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604620E-02  (-0.1317190E-02)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9941451 magnetization       3.6053477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.78141044
  -exchange      EXHF   =      4799.26587652
  -V(xc)+E(xc)   XCENC  =      1966.88575748
  PAW double counting   =    318593.45391000  -317715.90344955
  entropy T*S    EENTRO =        -0.03289757
  eigenvalues    EBANDS =    -10851.72701931
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97450868 eV

  energy without entropy =    -2094.94161111  energy(sigma->0) =    -2094.95805990
  exchange ACFDT corr.  =        -0.19171893  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2434
    SETDIJ:  cpu time      2.6864: real time      2.6981
    TRIAL :  cpu time     85.5389: real time     86.0392
    CORREC:  cpu time     86.5169: real time     87.0119
    CHARGE:  cpu time      0.2569: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    175.2421: real time    176.2645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316694E-02  (-0.8800493E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9935544 magnetization       3.6047156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.41850234
  -exchange      EXHF   =      4799.23523822
  -V(xc)+E(xc)   XCENC  =      1966.86881044
  PAW double counting   =    318636.73574768  -317759.18697937
  entropy T*S    EENTRO =        -0.03229074
  eigenvalues    EBANDS =    -10852.04221030
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97582537 eV

  energy without entropy =    -2094.94353464  energy(sigma->0) =    -2094.95968001
  exchange ACFDT corr.  =        -0.19636769  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2444
    SETDIJ:  cpu time      2.6941: real time      2.7052
    TRIAL :  cpu time     85.5059: real time     86.0243
    CORREC:  cpu time     86.4850: real time     86.9789
    CHARGE:  cpu time      0.2511: real time      0.2523
    --------------------------------------------
      LOOP:  cpu time    175.1802: real time    176.2184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8537824E-03  (-0.6953333E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9935119 magnetization       3.6034770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.28428277
  -exchange      EXHF   =      4799.23061068
  -V(xc)+E(xc)   XCENC  =      1966.86313465
  PAW double counting   =    318671.09705413  -317793.54480079
  entropy T*S    EENTRO =        -0.03179836
  eigenvalues    EBANDS =    -10852.17107219
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97667916 eV

  energy without entropy =    -2094.94488079  energy(sigma->0) =    -2094.96077998
  exchange ACFDT corr.  =        -0.19961658  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2462: real time      0.2475
    SETDIJ:  cpu time      2.6939: real time      2.7046
    TRIAL :  cpu time     85.5987: real time     86.0720
    CORREC:  cpu time     86.5743: real time     87.0508
    CHARGE:  cpu time      0.2535: real time      0.2546
    --------------------------------------------
      LOOP:  cpu time    175.3767: real time    176.3423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7013885E-03  (-0.4549283E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9944125 magnetization       3.6030831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.33258155
  -exchange      EXHF   =      4799.24757489
  -V(xc)+E(xc)   XCENC  =      1966.86821358
  PAW double counting   =    318680.09430682  -317802.52966101
  entropy T*S    EENTRO =        -0.03163628
  eigenvalues    EBANDS =    -10852.15840279
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97738055 eV

  energy without entropy =    -2094.94574426  energy(sigma->0) =    -2094.96156240
  exchange ACFDT corr.  =        -0.20156890  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2416: real time      0.2429
    SETDIJ:  cpu time      2.6917: real time      2.7028
    TRIAL :  cpu time     85.4938: real time     85.9623
    CORREC:  cpu time     86.4526: real time     86.9202
    CHARGE:  cpu time      0.2610: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    175.1417: real time    176.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4570142E-03  (-0.3956188E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9944478 magnetization       3.6022560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.44976208
  -exchange      EXHF   =      4799.25103918
  -V(xc)+E(xc)   XCENC  =      1966.86973275
  PAW double counting   =    318663.31366487  -317785.75612653
  entropy T*S    EENTRO =        -0.03140875
  eigenvalues    EBANDS =    -10852.03971733
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97783756 eV

  energy without entropy =    -2094.94642881  energy(sigma->0) =    -2094.96213318
  exchange ACFDT corr.  =        -0.20153628  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2477: real time      0.2491
    SETDIJ:  cpu time      2.6948: real time      2.7062
    TRIAL :  cpu time     85.5892: real time     86.0586
    CORREC:  cpu time     88.2158: real time     88.7114
    CHARGE:  cpu time      0.2606: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    177.0202: real time    178.0023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3653333E-03  (-0.2496271E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9937251 magnetization       3.6019671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.36291097
  -exchange      EXHF   =      4799.24564618
  -V(xc)+E(xc)   XCENC  =      1966.86574584
  PAW double counting   =    318640.15505908  -317762.59399909
  entropy T*S    EENTRO =        -0.03131406
  eigenvalues    EBANDS =    -10852.12130305
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97820289 eV

  energy without entropy =    -2094.94688883  energy(sigma->0) =    -2094.96254586
  exchange ACFDT corr.  =        -0.20255756  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2439
    SETDIJ:  cpu time      2.6871: real time      2.6986
    TRIAL :  cpu time     85.5857: real time     86.0504
    CORREC:  cpu time     86.6089: real time     87.0974
    CHARGE:  cpu time      0.2553: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time    175.3916: real time    176.3607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078699E-03  (-0.1592706E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9936586 magnetization       3.6021684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.22709227
  -exchange      EXHF   =      4799.24098626
  -V(xc)+E(xc)   XCENC  =      1966.86240769
  PAW double counting   =    318644.58063439  -317767.01130489
  entropy T*S    EENTRO =        -0.03134924
  eigenvalues    EBANDS =    -10852.25769575
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97841076 eV

  energy without entropy =    -2094.94706152  energy(sigma->0) =    -2094.96273614
  exchange ACFDT corr.  =        -0.20290500  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2430
    SETDIJ:  cpu time      2.6979: real time      2.7074
    TRIAL :  cpu time     85.5622: real time     85.9910
    CORREC:  cpu time    120.8621: real time    124.3165
    CHARGE:  cpu time      3.0765: real time      3.3470
    --------------------------------------------
      LOOP:  cpu time    212.4526: real time    216.6191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518539E-03  (-0.1002080E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9935924 magnetization       3.6019000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.21395233
  -exchange      EXHF   =      4799.23720253
  -V(xc)+E(xc)   XCENC  =      1966.86081503
  PAW double counting   =    318647.32553497  -317769.75889746
  entropy T*S    EENTRO =        -0.03139767
  eigenvalues    EBANDS =    -10852.26288399
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97856262 eV

  energy without entropy =    -2094.94716495  energy(sigma->0) =    -2094.96286378
  exchange ACFDT corr.  =        -0.20229466  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.3904: real time      0.3924
    SETDIJ:  cpu time      2.6861: real time      2.6970
    TRIAL :  cpu time     85.4055: real time     85.8809
    CORREC:  cpu time     86.6368: real time     87.1293
    CHARGE:  cpu time      0.2605: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    175.4061: real time    176.3993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032215E-03  (-0.8317804E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9938128 magnetization       3.6021706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.20519030
  -exchange      EXHF   =      4799.24128283
  -V(xc)+E(xc)   XCENC  =      1966.86235499
  PAW double counting   =    318644.78248181  -317767.21142097
  entropy T*S    EENTRO =        -0.03144721
  eigenvalues    EBANDS =    -10852.28174440
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97866584 eV

  energy without entropy =    -2094.94721863  energy(sigma->0) =    -2094.96294223
  exchange ACFDT corr.  =        -0.20283914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2413: real time      0.2426
    SETDIJ:  cpu time      2.6953: real time      2.7062
    TRIAL :  cpu time     85.6040: real time     86.0658
    CORREC:  cpu time     94.3330: real time     95.7085
    CHARGE:  cpu time      0.2550: real time      0.2564
    --------------------------------------------
      LOOP:  cpu time    183.1401: real time    184.9934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6463832E-04  (-0.1697595E-03)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9935843 magnetization       3.6020247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.24336463
  -exchange      EXHF   =      4799.23917263
  -V(xc)+E(xc)   XCENC  =      1966.86190025
  PAW double counting   =    318643.12426784  -317765.55891853
  entropy T*S    EENTRO =        -0.03165715
  eigenvalues    EBANDS =    -10852.23530869
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97873048 eV

  energy without entropy =    -2094.94707333  energy(sigma->0) =    -2094.96290190
  exchange ACFDT corr.  =        -0.20238913  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2443
    SETDIJ:  cpu time      2.6931: real time      2.7053
    TRIAL :  cpu time     85.4382: real time     85.8955
    CORREC:  cpu time     86.9426: real time     87.4113
    CHARGE:  cpu time      0.2596: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    175.5887: real time    176.5316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1885249E-03  (-0.8125553E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9933878 magnetization       3.6017565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.19942342
  -exchange      EXHF   =      4799.23683285
  -V(xc)+E(xc)   XCENC  =      1966.86080628
  PAW double counting   =    318639.91751575  -317762.34994406
  entropy T*S    EENTRO =        -0.03167626
  eigenvalues    EBANDS =    -10852.27801711
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97891900 eV

  energy without entropy =    -2094.94724274  energy(sigma->0) =    -2094.96308087
  exchange ACFDT corr.  =        -0.20329983  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2393: real time      0.2408
    SETDIJ:  cpu time      2.6915: real time      2.7026
    TRIAL :  cpu time     96.1869: real time     99.0973
    CORREC:  cpu time     86.4359: real time     86.9052
    CHARGE:  cpu time      0.2552: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    185.8165: real time    189.2122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5360778E-04  (-0.6658629E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9935935 magnetization       3.6019180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.15682070
  -exchange      EXHF   =      4799.23768627
  -V(xc)+E(xc)   XCENC  =      1966.86072210
  PAW double counting   =    318639.77052193  -317762.19851495
  entropy T*S    EENTRO =        -0.03174410
  eigenvalues    EBANDS =    -10852.32585888
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97897261 eV

  energy without entropy =    -2094.94722851  energy(sigma->0) =    -2094.96310056
  exchange ACFDT corr.  =        -0.20408686  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2461
    SETDIJ:  cpu time      2.6909: real time      2.7021
    TRIAL :  cpu time     85.4576: real time     85.9184
    CORREC:  cpu time     86.7708: real time     87.2667
    CHARGE:  cpu time      0.2596: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    175.4247: real time    176.4001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4897809E-04  (-0.5956261E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9933390 magnetization       3.6016562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.19558129
  -exchange      EXHF   =      4799.23727211
  -V(xc)+E(xc)   XCENC  =      1966.86096646
  PAW double counting   =    318639.13226979  -317761.56429332
  entropy T*S    EENTRO =        -0.03178205
  eigenvalues    EBANDS =    -10852.28287911
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97902159 eV

  energy without entropy =    -2094.94723953  energy(sigma->0) =    -2094.96313056
  exchange ACFDT corr.  =        -0.20405684  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2422
    SETDIJ:  cpu time      2.6915: real time      2.7027
    TRIAL :  cpu time     92.3089: real time     92.8294
    CORREC:  cpu time     86.3699: real time     86.8395
    CHARGE:  cpu time      0.2541: real time      0.2553
    --------------------------------------------
      LOOP:  cpu time    181.8773: real time    182.8836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4541890E-04  (-0.5416855E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9935355 magnetization       3.6018193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.14884338
  -exchange      EXHF   =      4799.23728961
  -V(xc)+E(xc)   XCENC  =      1966.86055718
  PAW double counting   =    318638.84475000  -317761.27209175
  entropy T*S    EENTRO =        -0.03184549
  eigenvalues    EBANDS =    -10852.33391449
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97906701 eV

  energy without entropy =    -2094.94722151  energy(sigma->0) =    -2094.96314426
  exchange ACFDT corr.  =        -0.20484106  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2443
    SETDIJ:  cpu time      2.6950: real time      2.7058
    TRIAL :  cpu time     85.2782: real time     85.7452
    CORREC:  cpu time     86.4435: real time     86.9141
    CHARGE:  cpu time      0.2625: real time      0.2638
    --------------------------------------------
      LOOP:  cpu time    174.9234: real time    175.8830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150487E-04  (-0.4764893E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9932808 magnetization       3.6015550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.18152092
  -exchange      EXHF   =      4799.23637307
  -V(xc)+E(xc)   XCENC  =      1966.86054168
  PAW double counting   =    318638.23098574  -317760.66244832
  entropy T*S    EENTRO =        -0.03188598
  eigenvalues    EBANDS =    -10852.29616215
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97910851 eV

  energy without entropy =    -2094.94722253  energy(sigma->0) =    -2094.96316552
  exchange ACFDT corr.  =        -0.20488084  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2440
    SETDIJ:  cpu time      2.6979: real time      2.7088
    TRIAL :  cpu time     85.4362: real time     85.9015
    CORREC:  cpu time     86.4358: real time     86.9128
    CHARGE:  cpu time      0.2609: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    175.0745: real time    176.0430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3839886E-04  (-0.4360754E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9934761 magnetization       3.6017171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.13513596
  -exchange      EXHF   =      4799.23637310
  -V(xc)+E(xc)   XCENC  =      1966.86014269
  PAW double counting   =    318638.05863314  -317760.48540365
  entropy T*S    EENTRO =        -0.03194192
  eigenvalues    EBANDS =    -10852.34683813
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97914691 eV

  energy without entropy =    -2094.94720499  energy(sigma->0) =    -2094.96317595
  exchange ACFDT corr.  =        -0.20566813  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6913: real time      2.7025
    TRIAL :  cpu time     85.4764: real time     85.9368
    CORREC:  cpu time     86.5745: real time     87.0714
    CHARGE:  cpu time      0.2559: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    175.2420: real time    176.2152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433425E-04  (-0.3771079E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9932358 magnetization       3.6014632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.16791480
  -exchange      EXHF   =      4799.23548331
  -V(xc)+E(xc)   XCENC  =      1966.86012137
  PAW double counting   =    318637.53875154  -317759.96962035
  entropy T*S    EENTRO =        -0.03198112
  eigenvalues    EBANDS =    -10852.30902827
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97918124 eV

  energy without entropy =    -2094.94720013  energy(sigma->0) =    -2094.96319068
  exchange ACFDT corr.  =        -0.20572360  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2395: real time      0.2412
    SETDIJ:  cpu time      2.6915: real time      2.7038
    TRIAL :  cpu time     85.3801: real time     85.9000
    CORREC:  cpu time     86.4792: real time     86.9641
    CHARGE:  cpu time      0.2612: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    175.0525: real time    176.0851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3176922E-04  (-0.3453185E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9934185 magnetization       3.6016149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.12411517
  -exchange      EXHF   =      4799.23553787
  -V(xc)+E(xc)   XCENC  =      1966.85977293
  PAW double counting   =    318637.43491431  -317759.86128174
  entropy T*S    EENTRO =        -0.03202894
  eigenvalues    EBANDS =    -10852.35702796
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97921301 eV

  energy without entropy =    -2094.94718407  energy(sigma->0) =    -2094.96319854
  exchange ACFDT corr.  =        -0.20647918  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2406: real time      0.2420
    SETDIJ:  cpu time      2.6899: real time      2.7011
    TRIAL :  cpu time     85.4566: real time     85.9143
    CORREC:  cpu time     86.4326: real time     86.9113
    CHARGE:  cpu time      0.2559: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.0773: real time    176.0402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2782319E-04  (-0.6487040E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9933482 magnetization       3.6014785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.15518089
  -exchange      EXHF   =      4799.23473732
  -V(xc)+E(xc)   XCENC  =      1966.85975882
  PAW double counting   =    318636.99692192  -317759.42711879
  entropy T*S    EENTRO =        -0.03215901
  eigenvalues    EBANDS =    -10852.32129815
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97924084 eV

  energy without entropy =    -2094.94708183  energy(sigma->0) =    -2094.96316133
  exchange ACFDT corr.  =        -0.20653779  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2432
    SETDIJ:  cpu time      2.6894: real time      2.7011
    TRIAL :  cpu time     85.3912: real time     85.8479
    CORREC:  cpu time     86.4394: real time     86.9200
    CHARGE:  cpu time      0.2596: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    175.0322: real time    175.9866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7340276E-04  (-0.2237440E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9931634 magnetization       3.6012716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.13925910
  -exchange      EXHF   =      4799.23375026
  -V(xc)+E(xc)   XCENC  =      1966.85931302
  PAW double counting   =    318636.30046961  -317758.72977286
  entropy T*S    EENTRO =        -0.03218359
  eigenvalues    EBANDS =    -10852.33662404
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97931424 eV

  energy without entropy =    -2094.94713064  energy(sigma->0) =    -2094.96322244
  exchange ACFDT corr.  =        -0.20771683  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2405: real time      0.2420
    SETDIJ:  cpu time      2.6857: real time      2.6971
    TRIAL :  cpu time     85.2963: real time     85.7627
    CORREC:  cpu time     86.4208: real time     86.8959
    CHARGE:  cpu time      0.2597: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    174.9040: real time    175.8723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047316E-04  (-0.5617989E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9931479 magnetization       3.6011528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.10516852
  -exchange      EXHF   =      4799.23380017
  -V(xc)+E(xc)   XCENC  =      1966.85902190
  PAW double counting   =    318636.21342858  -317758.63921840
  entropy T*S    EENTRO =        -0.03230823
  eigenvalues    EBANDS =    -10852.37398272
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97933471 eV

  energy without entropy =    -2094.94702648  energy(sigma->0) =    -2094.96318060
  exchange ACFDT corr.  =        -0.20834377  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2413: real time      0.2427
    SETDIJ:  cpu time      2.6910: real time      2.7026
    TRIAL :  cpu time     85.3378: real time     85.8040
    CORREC:  cpu time     86.4465: real time     86.9263
    CHARGE:  cpu time      0.2634: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time    174.9811: real time    175.9490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6715061E-04  (-0.1421828E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9932491 magnetization       3.6012589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.10173793
  -exchange      EXHF   =      4799.23374702
  -V(xc)+E(xc)   XCENC  =      1966.85901458
  PAW double counting   =    318635.50860806  -317757.93381400
  entropy T*S    EENTRO =        -0.03233402
  eigenvalues    EBANDS =    -10852.37787924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97940186 eV

  energy without entropy =    -2094.94706785  energy(sigma->0) =    -2094.96323485
  exchange ACFDT corr.  =        -0.20963014  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2437
    SETDIJ:  cpu time      2.6939: real time      2.7048
    TRIAL :  cpu time     85.4135: real time     85.8748
    CORREC:  cpu time     86.4965: real time     86.9779
    CHARGE:  cpu time      0.2637: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    175.1108: real time    176.0793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305622E-04  (-0.2978194E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9933212 magnetization       3.6013348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.11953763
  -exchange      EXHF   =      4799.23322371
  -V(xc)+E(xc)   XCENC  =      1966.85899220
  PAW double counting   =    318635.23611074  -317757.66345552
  entropy T*S    EENTRO =        -0.03244233
  eigenvalues    EBANDS =    -10852.35738227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97941492 eV

  energy without entropy =    -2094.94697259  energy(sigma->0) =    -2094.96319376
  exchange ACFDT corr.  =        -0.20962089  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2421
    SETDIJ:  cpu time      2.6892: real time      2.7001
    TRIAL :  cpu time     85.3753: real time     85.8307
    CORREC:  cpu time     86.5596: real time     87.0397
    CHARGE:  cpu time      0.2640: real time      0.2652
    --------------------------------------------
      LOOP:  cpu time    175.1299: real time    176.0909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503448E-04  (-0.6924022E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929412 magnetization       3.6008779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.12963434
  -exchange      EXHF   =      4799.23185748
  -V(xc)+E(xc)   XCENC  =      1966.85862784
  PAW double counting   =    318634.28190338  -317756.71130494
  entropy T*S    EENTRO =        -0.03264797
  eigenvalues    EBANDS =    -10852.34342492
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97944995 eV

  energy without entropy =    -2094.94680198  energy(sigma->0) =    -2094.96312597
  exchange ACFDT corr.  =        -0.21037569  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2407: real time      0.2419
    SETDIJ:  cpu time      2.6950: real time      2.7041
    TRIAL :  cpu time     85.4921: real time     85.9492
    CORREC:  cpu time     86.4503: real time     86.9910
    CHARGE:  cpu time      0.2556: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    175.1441: real time    176.1563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7215542E-04  (-0.5261190E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929321 magnetization       3.6007361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.05420267
  -exchange      EXHF   =      4799.23038488
  -V(xc)+E(xc)   XCENC  =      1966.85747060
  PAW double counting   =    318632.95238647  -317755.37515015
  entropy T*S    EENTRO =        -0.03283873
  eigenvalues    EBANDS =    -10852.42273113
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97952211 eV

  energy without entropy =    -2094.94668338  energy(sigma->0) =    -2094.96310274
  exchange ACFDT corr.  =        -0.21314497  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2431
    SETDIJ:  cpu time      2.6924: real time      2.7034
    TRIAL :  cpu time     85.3389: real time     85.8103
    CORREC:  cpu time     93.2837: real time     93.8201
    CHARGE:  cpu time      0.2608: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    181.8297: real time    182.8529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5165869E-04  (-0.2514276E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9930860 magnetization       3.6007946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.04641689
  -exchange      EXHF   =      4799.22927520
  -V(xc)+E(xc)   XCENC  =      1966.85703014
  PAW double counting   =    318631.65257307  -317754.07530444
  entropy T*S    EENTRO =        -0.03294190
  eigenvalues    EBANDS =    -10852.42885998
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97957377 eV

  energy without entropy =    -2094.94663186  energy(sigma->0) =    -2094.96310282
  exchange ACFDT corr.  =        -0.21541412  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2407: real time      0.2421
    SETDIJ:  cpu time      2.6944: real time      2.7058
    TRIAL :  cpu time     85.3422: real time     85.7964
    CORREC:  cpu time     89.0882: real time     89.5790
    CHARGE:  cpu time      0.2583: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    177.6249: real time    178.5959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2589634E-04  (-0.1059965E-04)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9930675 magnetization       3.6007403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.07374759
  -exchange      EXHF   =      4799.22927573
  -V(xc)+E(xc)   XCENC  =      1966.85729099
  PAW double counting   =    318630.92670994  -317753.35192514
  entropy T*S    EENTRO =        -0.03297992
  eigenvalues    EBANDS =    -10852.39922955
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97959966 eV

  energy without entropy =    -2094.94661975  energy(sigma->0) =    -2094.96310971
  exchange ACFDT corr.  =        -0.21649691  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      4.6577: real time      4.6802
    SETDIJ:  cpu time      3.1564: real time      3.1717
    TRIAL :  cpu time     91.8918: real time     92.4634
    CORREC:  cpu time     86.6181: real time     87.0943
    CHARGE:  cpu time      0.2616: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    186.5965: real time    187.6875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060866E-04  (-0.6847733E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9930178 magnetization       3.6006958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.07264560
  -exchange      EXHF   =      4799.23009126
  -V(xc)+E(xc)   XCENC  =      1966.85758796
  PAW double counting   =    318630.77810627  -317753.20236140
  entropy T*S    EENTRO =        -0.03299915
  eigenvalues    EBANDS =    -10852.40237672
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97961027 eV

  energy without entropy =    -2094.94661113  energy(sigma->0) =    -2094.96311070
  exchange ACFDT corr.  =        -0.21713233  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2467
    SETDIJ:  cpu time      2.6915: real time      2.7026
    TRIAL :  cpu time     89.8826: real time     90.3837
    CORREC:  cpu time     91.2260: real time     91.8024
    CHARGE:  cpu time      0.2607: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    184.3072: real time    185.4120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5965243E-05  (-0.6237004E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9930117 magnetization       3.6007221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.06509028
  -exchange      EXHF   =      4799.23044319
  -V(xc)+E(xc)   XCENC  =      1966.85764899
  PAW double counting   =    318630.76688560  -317753.18995200
  entropy T*S    EENTRO =        -0.03301826
  eigenvalues    EBANDS =    -10852.41152046
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97961624 eV

  energy without entropy =    -2094.94659797  energy(sigma->0) =    -2094.96310711
  exchange ACFDT corr.  =        -0.21750189  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2444
    SETDIJ:  cpu time      2.6897: real time      2.7002
    TRIAL :  cpu time     92.4144: real time     92.9155
    CORREC:  cpu time    130.7785: real time    131.4977
    CHARGE:  cpu time      3.4379: real time      3.4551
    --------------------------------------------
      LOOP:  cpu time    229.5645: real time    230.8265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5638748E-05  (-0.4776190E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9930087 magnetization       3.6007396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.06410904
  -exchange      EXHF   =      4799.23015083
  -V(xc)+E(xc)   XCENC  =      1966.85752535
  PAW double counting   =    318630.77059017  -317753.19377522
  entropy T*S    EENTRO =        -0.03303086
  eigenvalues    EBANDS =    -10852.41195357
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97962188 eV

  energy without entropy =    -2094.94659102  energy(sigma->0) =    -2094.96310645
  exchange ACFDT corr.  =        -0.21769124  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2491: real time      0.2504
    SETDIJ:  cpu time      2.6777: real time      2.6885
    TRIAL :  cpu time     85.5106: real time     85.9718
    CORREC:  cpu time     86.4634: real time     86.9312
    CHARGE:  cpu time      0.2669: real time      0.2682
    --------------------------------------------
      LOOP:  cpu time    175.2447: real time    176.1891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4031593E-05  (-0.5231683E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929799 magnetization       3.6007182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.06217069
  -exchange      EXHF   =      4799.22982831
  -V(xc)+E(xc)   XCENC  =      1966.85738045
  PAW double counting   =    318630.88539176  -317753.30877526
  entropy T*S    EENTRO =        -0.03304256
  eigenvalues    EBANDS =    -10852.41321749
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97962591 eV

  energy without entropy =    -2094.94658335  energy(sigma->0) =    -2094.96310463
  exchange ACFDT corr.  =        -0.21779914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2470
    SETDIJ:  cpu time      2.6852: real time      2.6958
    TRIAL :  cpu time     85.4562: real time     85.9307
    CORREC:  cpu time     86.5055: real time     86.9792
    CHARGE:  cpu time      0.2546: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time    175.1484: real time    176.1216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4830345E-05  (-0.3716918E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929740 magnetization       3.6007104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.05354928
  -exchange      EXHF   =      4799.22964069
  -V(xc)+E(xc)   XCENC  =      1966.85722440
  PAW double counting   =    318631.20663133  -317753.62957368
  entropy T*S    EENTRO =        -0.03305223
  eigenvalues    EBANDS =    -10852.42192951
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97963074 eV

  energy without entropy =    -2094.94657851  energy(sigma->0) =    -2094.96310463
  exchange ACFDT corr.  =        -0.21797688  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2458
    SETDIJ:  cpu time      2.6881: real time      2.6990
    TRIAL :  cpu time     85.4503: real time     85.9156
    CORREC:  cpu time     86.6200: real time     87.1014
    CHARGE:  cpu time      0.2578: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.2723: real time    176.2442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3657168E-05  (-0.3310335E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929873 magnetization       3.6007281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.04943767
  -exchange      EXHF   =      4799.22963119
  -V(xc)+E(xc)   XCENC  =      1966.85718310
  PAW double counting   =    318631.57546340  -317753.99821854
  entropy T*S    EENTRO =        -0.03306544
  eigenvalues    EBANDS =    -10852.42617153
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97963440 eV

  energy without entropy =    -2094.94656895  energy(sigma->0) =    -2094.96310168
  exchange ACFDT corr.  =        -0.21812028  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6965: real time      2.7073
    TRIAL :  cpu time     89.3059: real time     90.1664
    CORREC:  cpu time     87.1270: real time     87.5817
    CHARGE:  cpu time      0.2608: real time      0.2623
    --------------------------------------------
      LOOP:  cpu time    179.6387: real time    180.9758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3311666E-05  (-0.3662343E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929727 magnetization       3.6007270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.04909732
  -exchange      EXHF   =      4799.22953625
  -V(xc)+E(xc)   XCENC  =      1966.85714429
  PAW double counting   =    318631.98306898  -317754.40599590
  entropy T*S    EENTRO =        -0.03308586
  eigenvalues    EBANDS =    -10852.42619643
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97963771 eV

  energy without entropy =    -2094.94655185  energy(sigma->0) =    -2094.96309478
  exchange ACFDT corr.  =        -0.21826117  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2443
    SETDIJ:  cpu time      2.6886: real time      2.6988
    TRIAL :  cpu time     85.4088: real time     85.8496
    CORREC:  cpu time     86.4721: real time     86.9271
    CHARGE:  cpu time      0.2567: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    175.0705: real time    175.9810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305448E-05  (-0.2046862E-05)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929621 magnetization       3.6007132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.04152937
  -exchange      EXHF   =      4799.22915020
  -V(xc)+E(xc)   XCENC  =      1966.85692539
  PAW double counting   =    318632.47232354  -317754.89492855
  entropy T*S    EENTRO =        -0.03308521
  eigenvalues    EBANDS =    -10852.43346424
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97964101 eV

  energy without entropy =    -2094.94655581  energy(sigma->0) =    -2094.96309841
  exchange ACFDT corr.  =        -0.21854557  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      4.6926: real time      4.7153
    SETDIJ:  cpu time      3.1883: real time      3.2026
    TRIAL :  cpu time     94.1775: real time     94.6971
    CORREC:  cpu time     86.5325: real time     86.9953
    CHARGE:  cpu time      0.2631: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    188.8558: real time    189.8889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800220E-05  (-0.8843573E-06)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929527 magnetization       3.6007025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.03881526
  -exchange      EXHF   =      4799.22907834
  -V(xc)+E(xc)   XCENC  =      1966.85686925
  PAW double counting   =    318632.41028059  -317754.83277261
  entropy T*S    EENTRO =        -0.03308468
  eigenvalues    EBANDS =    -10852.43616578
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97964281 eV

  energy without entropy =    -2094.94655813  energy(sigma->0) =    -2094.96310047
  exchange ACFDT corr.  =        -0.21857614  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2432
    SETDIJ:  cpu time      2.6883: real time      2.6993
    TRIAL :  cpu time     85.5562: real time     86.0267
    CORREC:  cpu time     86.5213: real time     87.0006
    EDDIAG:  cpu time    126.4050: real time    127.0974
    CHARGE:  cpu time      3.4731: real time      3.4878
    --------------------------------------------
      LOOP:  cpu time    304.8976: real time    306.5693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6252494E-06  (-0.6137440E-06)
 number of electron    1123.9999932 magnetization       4.9999984
 augmentation part      141.9929535 magnetization       3.6007027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.91275123
  -Hartree energ DENC   =    -27093.03682180
  -exchange      EXHF   =      4799.22894814
  -V(xc)+E(xc)   XCENC  =      1966.85680288
  PAW double counting   =    318632.26869802  -317754.69111481
  entropy T*S    EENTRO =        -0.03308474
  eigenvalues    EBANDS =    -10852.43806062
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97964344 eV

  energy without entropy =    -2094.94655870  energy(sigma->0) =    -2094.96310107
  exchange ACFDT corr.  =        -0.21860508  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9837


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2648       2  -5.1297       3  -5.2389       4  -5.1178       5  -5.1493
       6  -5.2181       7  -5.1512       8  -5.2102       9  -5.2410      10  -5.1715
      11  -5.2285      12  -5.1122      13  -5.1767      14  -5.2411      15  -5.1348
      16  -5.2198      17 -70.6425      18 -70.7966      19 -70.6897      20 -70.7176
      21 -70.8527      22 -70.6997      23 -70.8081      24 -70.8006      25 -70.6953
      26 -70.8856      27 -70.6943      28 -70.7100      29 -70.8379      30 -70.7036
      31 -70.8876      32 -82.0402      33 -82.1247      34 -82.0885      35 -82.1133
      36 -82.0592      37 -82.0558      38 -82.0500      39 -82.0558      40 -82.1763
      41 -82.0668      42 -82.0468      43 -82.0274      44 -82.0824      45 -82.0627
      46 -82.0547      47 -82.0536      48 -82.0320      49 -82.2116      50 -82.0444
      51 -82.0559      52 -82.0609      53 -82.0553      54 -82.0593      55 -82.0344
      56 -82.0931      57 -82.0470      58 -82.1161      59 -82.0371      60 -82.0955
      61 -82.0578      62 -82.0691      63 -82.0409      64 -81.8713      65 -81.6308
      66 -81.7082      67 -81.6206      68 -81.5905      69 -81.7855      70 -81.6294
      71 -81.6965      72 -81.7148      73 -81.5757      74 -81.9844      75 -81.6033
      76 -81.6387      77 -81.7812      78 -81.6352      79 -81.7733      80 -63.4977
      81 -63.5155      82 -63.4331      83 -63.4703      84 -63.7268      85 -63.4528
      86 -63.4877      87 -63.4270      88 -63.4380      89 -63.5522      90 -63.4401
      91 -63.5331      92 -63.4875      93 -63.4298      94 -63.5088      95 -63.4393
      96 -64.4166      97 -64.3932      98 -64.3415      99 -64.2928     100 -64.2799
     101 -64.3922     102 -64.3100     103 -64.3358     104 -64.3679     105 -64.2730
     106 -64.5323     107 -64.2762     108 -64.3256     109 -64.3863     110 -64.3171
     111 -64.3692     112 -63.3345     113 -63.9493     114 -63.3281     115 -63.4055
     116 -63.4460     117 -63.3741     118 -63.4194     119 -63.3370     120 -63.3573
     121 -63.4106     122 -63.3765     123 -63.4022     124 -63.4307     125 -63.3452
     126 -63.4423     127 -63.3228     128 -64.3206     129 -64.2096     130 -64.2063
     131 -64.2046     132 -64.1508     133 -64.2446     134 -64.1717     135 -64.1938
     136 -64.2079     137 -64.1254     138 -64.4677     139 -64.1718     140 -64.1745
     141 -64.2445     142 -64.2115     143 -64.2405     144 -63.7289     145 -63.0551
     146 -63.2505     147 -63.0734     148 -63.0500     149 -63.3585     150 -63.1040
     151 -63.2230     152 -63.2451     153 -63.0610     154 -63.4143     155 -63.0604
     156 -63.1083     157 -63.4307     158 -63.0720     159 -63.3658     160 -64.1958
     161 -64.3798     162 -64.2201     163 -64.2124     164 -64.2051     165 -64.2107
     166 -64.2094     167 -64.1957     168 -64.2928     169 -64.2010     170 -64.2199
     171 -64.1683     172 -64.2729     173 -64.2061     174 -64.2029     175 -64.1867
     176 -63.2240     177 -63.0366     178 -64.0057     179 -63.0521     180 -63.0814
     181 -63.3810     182 -63.0631     183 -63.3635     184 -63.3157     185 -63.0746
     186 -63.2348     187 -63.0478     188 -63.0095     189 -63.3687     190 -63.0756
     191 -63.2194     192 -64.3384     193 -64.2694     194 -64.3324     195 -64.2811
     196 -64.2935     197 -64.2752     198 -64.2863     199 -64.2675     200 -64.3031
     201 -64.4703     202 -64.2653     203 -64.2601     204 -64.2801     205 -64.3141
     206 -64.2713     207 -64.2659     208 -42.4956



 E-fermi :  -1.6198     XC(G=0):  -6.3557     alpha+bet : -9.1563

 Fermi energy:        -1.5880776499

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8130      1.00000
      2     -23.7464      1.00000
      3     -23.7278      1.00000
      4     -23.7141      1.00000
      5     -23.6373      1.00000
      6     -23.5930      1.00000
      7     -23.5836      1.00000
      8     -23.5678      1.00000
      9     -23.4090      1.00000
     10     -23.3498      1.00000
     11     -23.3386      1.00000
     12     -23.3344      1.00000
     13     -23.3097      1.00000
     14     -23.2898      1.00000
     15     -23.2687      1.00000
     16     -23.2576      1.00000
     17     -23.0983      1.00000
     18     -23.0575      1.00000
     19     -23.0460      1.00000
     20     -23.0327      1.00000
     21     -23.0235      1.00000
     22     -23.0154      1.00000
     23     -22.9906      1.00000
     24     -22.9836      1.00000
     25     -22.9722      1.00000
     26     -22.9663      1.00000
     27     -22.9642      1.00000
     28     -22.9455      1.00000
     29     -22.6715      1.00000
     30     -22.6174      1.00000
     31     -22.5966      1.00000
     32     -22.5769      1.00000
     33     -22.4690      1.00000
     34     -22.4133      1.00000
     35     -22.3945      1.00000
     36     -22.3739      1.00000
     37     -22.3684      1.00000
     38     -22.3610      1.00000
     39     -22.3499      1.00000
     40     -22.3261      1.00000
     41     -22.3179      1.00000
     42     -22.3078      1.00000
     43     -22.2965      1.00000
     44     -22.2825      1.00000
     45     -21.9853      1.00000
     46     -21.9541      1.00000
     47     -21.9022      1.00000
     48     -21.8901      1.00000
     49     -21.8866      1.00000
     50     -21.8792      1.00000
     51     -21.8755      1.00000
     52     -21.8595      1.00000
     53     -21.8533      1.00000
     54     -21.8454      1.00000
     55     -21.8424      1.00000
     56     -21.8406      1.00000
     57     -21.8401      1.00000
     58     -21.8345      1.00000
     59     -21.8343      1.00000
     60     -21.8272      1.00000
     61     -21.8248      1.00000
     62     -21.8198      1.00000
     63     -21.8159      1.00000
     64     -21.8024      1.00000
     65     -21.7480      1.00000
     66     -21.6015      1.00000
     67     -21.5590      1.00000
     68     -21.5410      1.00000
     69     -21.5011      1.00000
     70     -21.4611      1.00000
     71     -21.4434      1.00000
     72     -21.4301      1.00000
     73     -21.4109      1.00000
     74     -21.4011      1.00000
     75     -21.3965      1.00000
     76     -21.3809      1.00000
     77     -21.3598      1.00000
     78     -21.3457      1.00000
     79     -21.3395      1.00000
     80     -21.3295      1.00000
     81     -21.3239      1.00000
     82     -21.3082      1.00000
     83     -21.3002      1.00000
     84     -21.2029      1.00000
     85     -21.1936      1.00000
     86     -21.1489      1.00000
     87     -21.1273      1.00000
     88     -21.1261      1.00000
     89     -21.0924      1.00000
     90     -21.0889      1.00000
     91     -21.0661      1.00000
     92     -21.0493      1.00000
     93     -21.0424      1.00000
     94     -21.0277      1.00000
     95     -21.0159      1.00000
     96     -21.0121      1.00000
     97     -21.0033      1.00000
     98     -20.9961      1.00000
     99     -20.9748      1.00000
    100     -20.9676      1.00000
    101     -20.9572      1.00000
    102     -20.9484      1.00000
    103     -20.9443      1.00000
    104     -20.9323      1.00000
    105     -20.9298      1.00000
    106     -20.9200      1.00000
    107     -20.9169      1.00000
    108     -20.9109      1.00000
    109     -20.9052      1.00000
    110     -20.8968      1.00000
    111     -20.8917      1.00000
    112     -20.8759      1.00000
    113     -20.8430      1.00000
    114     -20.8386      1.00000
    115     -20.8294      1.00000
    116     -20.7872      1.00000
    117     -20.7705      1.00000
    118     -20.7533      1.00000
    119     -20.6673      1.00000
    120     -20.6547      1.00000
    121     -20.6503      1.00000
    122     -20.6321      1.00000
    123     -20.6318      1.00000
    124     -20.5882      1.00000
    125     -20.4853      1.00000
    126     -20.4670      1.00000
    127     -20.4483      1.00000
    128     -20.4460      1.00000
    129     -13.5423      1.00000
    130     -13.5240      1.00000
    131     -13.5197      1.00000
    132     -13.5186      1.00000
    133     -13.5169      1.00000
    134     -13.5089      1.00000
    135     -13.5002      1.00000
    136     -13.4995      1.00000
    137     -13.4962      1.00000
    138     -13.4944      1.00000
    139     -13.4886      1.00000
    140     -13.4866      1.00000
    141     -13.4828      1.00000
    142     -13.4710      1.00000
    143     -13.4690      1.00000
    144     -13.4675      1.00000
    145     -13.4601      1.00000
    146     -13.4591      1.00000
    147     -13.4568      1.00000
    148     -13.4539      1.00000
    149     -13.4480      1.00000
    150     -13.4469      1.00000
    151     -13.4382      1.00000
    152     -13.4360      1.00000
    153     -13.4316      1.00000
    154     -13.4283      1.00000
    155     -13.4276      1.00000
    156     -13.4262      1.00000
    157     -13.4229      1.00000
    158     -13.4147      1.00000
    159     -13.4146      1.00000
    160     -13.4110      1.00000
    161     -13.4068      1.00000
    162     -13.4045      1.00000
    163     -13.4003      1.00000
    164     -13.3968      1.00000
    165     -13.3909      1.00000
    166     -13.3837      1.00000
    167     -13.3764      1.00000
    168     -13.3756      1.00000
    169     -13.3726      1.00000
    170     -13.3676      1.00000
    171     -13.3524      1.00000
    172     -13.3515      1.00000
    173     -13.3411      1.00000
    174     -13.3312      1.00000
    175     -13.3234      1.00000
    176     -13.3144      1.00000
    177     -11.5933      1.00000
    178     -11.4876      1.00000
    179     -11.4346      1.00000
    180     -11.3734      1.00000
    181     -11.0136      1.00000
    182     -10.9646      1.00000
    183     -10.9064      1.00000
    184     -10.8401      1.00000
    185     -10.8360      1.00000
    186     -10.7953      1.00000
    187     -10.7529      1.00000
    188     -10.7150      1.00000
    189     -10.7061      1.00000
    190     -10.6474      1.00000
    191     -10.6151      1.00000
    192     -10.5476      1.00000
    193     -10.2376      1.00000
    194     -10.1808      1.00000
    195     -10.1289      1.00000
    196     -10.1154      1.00000
    197     -10.0809      1.00000
    198     -10.0215      1.00000
    199      -9.9930      1.00000
    200      -9.9727      1.00000
    201      -9.9434      1.00000
    202      -9.8578      1.00000
    203      -9.8372      1.00000
    204      -9.7931      1.00000
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 Fermi energy:        -1.6197866609

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8126      1.00000
      2     -23.7418      1.00000
      3     -23.7238      1.00000
      4     -23.7131      1.00000
      5     -23.6361      1.00000
      6     -23.5881      1.00000
      7     -23.5825      1.00000
      8     -23.5672      1.00000
      9     -23.4101      1.00000
     10     -23.3440      1.00000
     11     -23.3337      1.00000
     12     -23.3262      1.00000
     13     -23.3074      1.00000
     14     -23.2847      1.00000
     15     -23.2667      1.00000
     16     -23.2536      1.00000
     17     -23.0938      1.00000
     18     -23.0536      1.00000
     19     -23.0488      1.00000
     20     -23.0250      1.00000
     21     -23.0193      1.00000
     22     -23.0114      1.00000
     23     -22.9852      1.00000
     24     -22.9818      1.00000
     25     -22.9687      1.00000
     26     -22.9643      1.00000
     27     -22.9617      1.00000
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    616       9.4421      0.00000
    617       9.4776      0.00000
    618       9.4939      0.00000
    619       9.5168      0.00000
    620       9.5438      0.00000
    621       9.5888      0.00000
    622       9.6018      0.00000
    623       9.6191      0.00000
    624       9.6395      0.00000
    625       9.6666      0.00000
    626       9.6766      0.00000
    627       9.7120      0.00000
    628       9.7212      0.00000
    629       9.7323      0.00000
    630       9.7567      0.00000
    631       9.7752      0.00000
    632       9.7800      0.00000
    633       9.7940      0.00000
    634       9.8076      0.00000
    635       9.8085      0.00000
    636       9.8268      0.00000
    637       9.8292      0.00000
    638       9.8451      0.00000
    639       9.8653      0.00000
    640       9.8886      0.00000
    641       9.9314      0.00000
    642       9.9415      0.00000
    643       9.9548      0.00000
    644       9.9782      0.00000
    645       9.9924      0.00000
    646      10.0720      0.00000
    647      10.0864      0.00000
    648      10.1024      0.00000
    649      10.1303      0.00000
    650      10.1498      0.00000
    651      10.1798      0.00000
    652      10.2094      0.00000
    653      10.2126      0.00000
    654      10.2494      0.00000
    655      10.2633      0.00000
    656      10.2713      0.00000
    657      10.3052      0.00000
    658      10.3135      0.00000
    659      10.3371      0.00000
    660      10.3511      0.00000
    661      10.3593      0.00000
    662      10.3690      0.00000
    663      10.3744      0.00000
    664      10.3832      0.00000
    665      10.4175      0.00000
    666      10.4321      0.00000
    667      10.5015      0.00000
    668      10.5239      0.00000
    669      10.5412      0.00000
    670      10.5526      0.00000
    671      10.5619      0.00000
    672      10.5689      0.00000
    673      10.5762      0.00000
    674      10.5901      0.00000
    675      10.6119      0.00000
    676      10.6198      0.00000
    677      10.6359      0.00000
    678      10.6700      0.00000
    679      10.6852      0.00000
    680      10.6940      0.00000
    681      10.7028      0.00000
    682      10.7211      0.00000
    683      10.7550      0.00000
    684      10.7599      0.00000
    685      10.8072      0.00000
    686      10.8718      0.00000
    687      10.8915      0.00000
    688      10.9044      0.00000
    689      10.9149      0.00000
    690      10.9370      0.00000
    691      10.9429      0.00000
    692      10.9574      0.00000
    693      10.9629      0.00000
    694      11.0144      0.00000
    695      11.0285      0.00000
    696      11.0349      0.00000
    697      11.0500      0.00000
    698      11.0586      0.00000
    699      11.1603      0.00000
    700      11.1813      0.00000
    701      11.1903      0.00000
    702      11.2119      0.00000
    703      11.2255      0.00000
    704      11.2335      0.00000
    705      11.2482      0.00000
    706      11.2673      0.00000
    707      11.2718      0.00000
    708      11.3236      0.00000
    709      11.3559      0.00000
    710      11.3773      0.00000
    711      11.3967      0.00000
    712      11.4130      0.00000
    713      11.4297      0.00000
    714      11.4449      0.00000
    715      11.4665      0.00000
    716      11.4785      0.00000
    717      11.5100      0.00000
    718      11.5257      0.00000
    719      11.5322      0.00000
    720      11.5360      0.00000
    721      11.5588      0.00000
    722      11.6185      0.00000
    723      11.6313      0.00000
    724      11.6401      0.00000
    725      11.6573      0.00000
    726      11.6778      0.00000
    727      11.7020      0.00000
    728      11.7118      0.00000
    729      11.7718      0.00000
    730      11.7873      0.00000
    731      11.8363      0.00000
    732      11.8417      0.00000
    733      11.8559      0.00000
    734      11.8762      0.00000
    735      11.8873      0.00000
    736      11.8996      0.00000
    737      11.9211      0.00000
    738      11.9358      0.00000
    739      11.9529      0.00000
    740      11.9680      0.00000
    741      11.9873      0.00000
    742      11.9950      0.00000
    743      12.0097      0.00000
    744      12.0184      0.00000
    745      12.0549      0.00000
    746      12.0772      0.00000
    747      12.0857      0.00000
    748      12.1077      0.00000
    749      12.1338      0.00000
    750      12.1414      0.00000
    751      12.1608      0.00000
    752      12.1842      0.00000
    753      12.2059      0.00000
    754      12.2193      0.00000
    755      12.2308      0.00000
    756      12.2408      0.00000
    757      12.2620      0.00000
    758      12.2838      0.00000
    759      12.3234      0.00000
    760      12.3433      0.00000
    761      12.3635      0.00000
    762      12.3910      0.00000
    763      12.4097      0.00000
    764      12.4738      0.00000
    765      12.5142      0.00000
    766      12.5581      0.00000
    767      12.5680      0.00000
    768      12.6487      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.283  -0.002  -0.014 -13.313  -0.001  -0.013   0.000  -0.000
 -0.002 -14.304  -0.004  -0.001 -13.333  -0.003  -0.001   0.002
 -0.014  -0.004 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.313  -0.001  -0.013 -12.408  -0.001  -0.012   0.000  -0.000
 -0.001 -13.333  -0.003  -0.001 -12.425  -0.003  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.431   0.001  -0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.964  -3.606
 -0.000   0.002  -0.001  -0.000   0.002  -0.001  -3.606  13.706
 -0.002   0.000   0.000  -0.002   0.000   0.000   0.003  -0.007
  0.003  -0.002   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002  -0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.001   0.005   0.001  -0.002
  0.002   0.001  -0.003   0.002   0.001  -0.003   0.003  -0.007
 pseudopotential strength for first ion, spin component:           2
-14.283  -0.002  -0.014 -13.313  -0.001  -0.013   0.000  -0.000
 -0.002 -14.304  -0.004  -0.001 -13.333  -0.003  -0.001   0.002
 -0.014  -0.004 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.313  -0.001  -0.013 -12.408  -0.001  -0.012   0.000  -0.000
 -0.001 -13.333  -0.003  -0.001 -12.425  -0.003  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.431   0.001  -0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.964  -3.606
 -0.000   0.002  -0.001  -0.000   0.002  -0.001  -3.606  13.706
 -0.002   0.000   0.000  -0.002   0.000   0.000   0.003  -0.007
  0.003  -0.002   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.001   0.005   0.001  -0.002
  0.002   0.001  -0.003   0.002   0.001  -0.003   0.003  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.803   0.071  -0.143  -0.811  -0.075   0.131   0.038   0.001   0.010   0.003   0.014  -0.004  -0.015
  0.071   2.588  -0.017  -0.075  -0.614   0.013  -0.058   0.001  -0.005   0.028  -0.015  -0.001  -0.012
 -0.143  -0.017   2.483   0.131   0.013  -0.514   0.034  -0.000  -0.012  -0.004  -0.011  -0.025   0.008
 -0.811  -0.075   0.131   0.828   0.079  -0.117  -0.040  -0.002  -0.008  -0.004  -0.013   0.004   0.012
 -0.075  -0.614   0.013   0.079   0.651  -0.008   0.064   0.003   0.004  -0.026   0.012   0.002   0.010
  0.131   0.013  -0.514  -0.117  -0.008   0.557  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.005
  0.038  -0.058   0.034  -0.040   0.064  -0.038   0.234   0.012  -0.009   0.007  -0.002  -0.001  -0.011
  0.001   0.001  -0.000  -0.002   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.012  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.003   0.028  -0.004  -0.004  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.014  -0.015  -0.011  -0.013   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.002   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.015  -0.012   0.008   0.012   0.010  -0.005  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.001  -0.004  -0.003  -0.001   0.003   0.000   0.000   0.001   0.000  -0.000  -0.001
  0.002   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.003  -0.001   0.005   0.003   0.001  -0.003  -0.000  -0.000  -0.001  -0.000   0.000   0.001
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.096
    2        0.034   6.035   0.032   6.101
    3        0.034   6.036   0.033   6.103
    4        0.034   6.036   0.032   6.102
    5        0.033   6.033   0.031   6.097
    6        0.033   6.033   0.031   6.097
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.032   0.031   6.095
   14        0.034   6.036   0.032   6.101
   15        0.033   6.034   0.031   6.099
   16        0.033   6.032   0.031   6.096
   17        0.426   0.474   0.000   0.900
   18        0.424   0.469   0.000   0.893
   19        0.423   0.469   0.000   0.892
   20        0.424   0.469   0.000   0.893
   21        0.424   0.470   0.000   0.894
   22        0.424   0.470   0.000   0.894
   23        0.424   0.470   0.000   0.895
   24        0.424   0.469   0.000   0.893
   25        0.424   0.469   0.000   0.893
   26        0.423   0.468   0.000   0.892
   27        0.424   0.470   0.000   0.895
   28        0.424   0.469   0.000   0.892
   29        0.424   0.471   0.000   0.895
   30        0.423   0.467   0.000   0.890
   31        0.423   0.467   0.000   0.890
   32        0.663   1.023   0.000   1.687
   33        0.663   1.023   0.000   1.686
   34        0.663   1.021   0.000   1.684
   35        0.661   1.019   0.000   1.680
   36        0.662   1.021   0.000   1.684
   37        0.662   1.021   0.000   1.684
   38        0.663   1.023   0.000   1.686
   39        0.663   1.023   0.000   1.686
   40        0.663   1.025   0.000   1.689
   41        0.663   1.022   0.000   1.685
   42        0.663   1.023   0.000   1.685
   43        0.663   1.022   0.000   1.685
   44        0.666   1.029   0.000   1.695
   45        0.663   1.022   0.000   1.685
   46        0.663   1.022   0.000   1.684
   47        0.663   1.022   0.000   1.684
   48        0.666   1.029   0.000   1.696
   49        0.668   1.030   0.000   1.698
   50        0.664   1.023   0.000   1.687
   51        0.664   1.022   0.000   1.685
   52        0.664   1.022   0.000   1.686
   53        0.666   1.028   0.000   1.693
   54        0.664   1.023   0.000   1.687
   55        0.665   1.024   0.000   1.689
   56        0.664   1.023   0.000   1.688
   57        0.664   1.023   0.000   1.687
   58        0.665   1.023   0.000   1.688
   59        0.665   1.024   0.000   1.688
   60        0.664   1.021   0.000   1.685
   61        0.664   1.023   0.000   1.687
   62        0.664   1.023   0.000   1.687
   63        0.664   1.023   0.000   1.688
   64        0.668   1.028   0.000   1.697
   65        0.668   1.030   0.000   1.698
   66        0.667   1.029   0.000   1.696
   67        0.667   1.027   0.000   1.694
   68        0.667   1.028   0.000   1.695
   69        0.667   1.028   0.000   1.695
   70        0.667   1.027   0.000   1.694
   71        0.667   1.029   0.000   1.696
   72        0.667   1.028   0.000   1.695
   73        0.668   1.030   0.000   1.698
   74        0.669   1.032   0.000   1.701
   75        0.667   1.028   0.000   1.696
   76        0.667   1.027   0.000   1.694
   77        0.668   1.031   0.000   1.699
   78        0.667   1.028   0.000   1.695
   79        0.667   1.029   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.557   3.696   0.000   5.253
   82        1.557   3.697   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.561   3.641   0.000   5.202
   85        1.557   3.698   0.000   5.255
   86        1.557   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.253
   89        1.557   3.697   0.000   5.254
   90        1.556   3.697   0.000   5.253
   91        1.556   3.695   0.000   5.252
   92        1.557   3.696   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.698   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.559   3.735   0.000   5.294
   98        1.558   3.733   0.000   5.290
   99        1.557   3.731   0.000   5.288
  100        1.557   3.732   0.000   5.289
  101        1.558   3.731   0.000   5.289
  102        1.557   3.732   0.000   5.290
  103        1.558   3.733   0.000   5.291
  104        1.558   3.733   0.000   5.291
  105        1.558   3.733   0.000   5.290
  106        1.558   3.729   0.000   5.288
  107        1.558   3.733   0.000   5.290
  108        1.557   3.732   0.000   5.289
  109        1.558   3.732   0.000   5.289
  110        1.557   3.731   0.000   5.289
  111        1.557   3.731   0.000   5.288
  112        1.558   3.703   0.000   5.261
  113        1.564   3.627   0.000   5.190
  114        1.557   3.699   0.000   5.256
  115        1.557   3.697   0.000   5.255
  116        1.557   3.697   0.000   5.254
  117        1.558   3.702   0.000   5.259
  118        1.557   3.698   0.000   5.255
  119        1.557   3.700   0.000   5.257
  120        1.557   3.700   0.000   5.258
  121        1.557   3.697   0.000   5.255
  122        1.557   3.701   0.000   5.258
  123        1.558   3.704   0.000   5.261
  124        1.557   3.699   0.000   5.257
  125        1.557   3.701   0.000   5.258
  126        1.557   3.696   0.000   5.254
  127        1.557   3.700   0.000   5.257
  128        1.556   3.746   0.000   5.301
  129        1.555   3.744   0.000   5.300
  130        1.556   3.749   0.000   5.305
  131        1.556   3.749   0.000   5.305
  132        1.556   3.749   0.000   5.305
  133        1.556   3.749   0.000   5.304
  134        1.556   3.748   0.000   5.303
  135        1.556   3.748   0.000   5.304
  136        1.556   3.748   0.000   5.304
  137        1.556   3.749   0.000   5.305
  138        1.556   3.748   0.000   5.304
  139        1.556   3.748   0.000   5.304
  140        1.556   3.747   0.000   5.303
  141        1.556   3.747   0.000   5.303
  142        1.556   3.754   0.000   5.310
  143        1.556   3.749   0.000   5.305
  144        1.566   3.617   0.000   5.182
  145        1.560   3.687   0.000   5.247
  146        1.560   3.677   0.000   5.237
  147        1.559   3.682   0.000   5.241
  148        1.559   3.682   0.000   5.241
  149        1.561   3.673   0.000   5.234
  150        1.559   3.681   0.000   5.240
  151        1.560   3.678   0.000   5.238
  152        1.560   3.678   0.000   5.237
  153        1.559   3.680   0.000   5.239
  154        1.560   3.682   0.000   5.243
  155        1.559   3.682   0.000   5.241
  156        1.559   3.680   0.000   5.239
  157        1.561   3.668   0.000   5.229
  158        1.559   3.683   0.000   5.242
  159        1.560   3.672   0.000   5.233
  160        1.562   3.726   0.000   5.288
  161        1.562   3.718   0.000   5.280
  162        1.561   3.725   0.000   5.286
  163        1.561   3.724   0.000   5.285
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.561   3.725   0.000   5.287
  168        1.561   3.727   0.000   5.288
  169        1.561   3.724   0.000   5.285
  170        1.561   3.726   0.000   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.725   0.000   5.286
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.725   0.000   5.286
  176        1.560   3.682   0.000   5.242
  177        1.559   3.685   0.000   5.245
  178        1.568   3.605   0.000   5.173
  179        1.559   3.687   0.000   5.246
  180        1.559   3.685   0.000   5.245
  181        1.561   3.674   0.000   5.235
  182        1.559   3.689   0.000   5.249
  183        1.561   3.677   0.000   5.238
  184        1.560   3.695   0.000   5.255
  185        1.559   3.689   0.000   5.249
  186        1.560   3.681   0.000   5.242
  187        1.559   3.687   0.000   5.247
  188        1.559   3.688   0.000   5.247
  189        1.560   3.676   0.000   5.236
  190        1.559   3.685   0.000   5.245
  191        1.560   3.682   0.000   5.242
  192        1.559   3.734   0.000   5.294
  193        1.559   3.732   0.000   5.292
  194        1.559   3.732   0.000   5.291
  195        1.559   3.732   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.560   3.734   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.736   0.000   5.296
  201        1.560   3.735   0.000   5.295
  202        1.559   3.734   0.000   5.293
  203        1.560   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.561   3.738   0.000   5.299
  206        1.559   3.733   0.000   5.293
  207        1.559   3.733   0.000   5.293
  208        0.451   0.689   5.760   6.900
--------------------------------------------------
tot        238.775 628.395   6.263 873.433



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.001   0.000  -0.001
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.001  -0.001   0.000  -0.002
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.001   0.000   0.001
   24       -0.000  -0.001   0.000  -0.001
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.001   0.001   0.000   0.001
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.001
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.001
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.007   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.001   0.000  -0.002
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.002   0.000  -0.002
   70       -0.000  -0.001   0.000  -0.001
   71        0.000   0.001   0.000   0.001
   72       -0.000  -0.001   0.000  -0.001
   73       -0.000  -0.001   0.000  -0.001
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.001
   76       -0.000  -0.001   0.000  -0.001
   77        0.001   0.002   0.000   0.003
   78        0.000   0.000   0.000   0.000
   79       -0.001  -0.002   0.000  -0.002
   80       -0.000  -0.002   0.000  -0.002
   81        0.000   0.003   0.000   0.003
   82        0.000   0.002   0.000   0.002
   83       -0.000  -0.001   0.000  -0.001
   84        0.009   0.105   0.000   0.114
   85        0.000   0.002   0.000   0.002
   86        0.000   0.003   0.000   0.003
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.002   0.000   0.002
   89       -0.000  -0.005   0.000  -0.005
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.003   0.000   0.003
   92        0.000   0.003   0.000   0.003
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.002   0.000  -0.002
   95        0.000   0.002   0.000   0.002
   96        0.000  -0.001   0.000  -0.001
   97        0.000   0.003   0.000   0.003
   98        0.000   0.002   0.000   0.002
   99        0.000   0.001   0.000   0.001
  100        0.000   0.000   0.000   0.000
  101        0.000   0.003   0.000   0.003
  102        0.000   0.001   0.000   0.001
  103       -0.000  -0.002   0.000  -0.002
  104        0.000   0.002   0.000   0.002
  105        0.000   0.001   0.000   0.001
  106        0.000  -0.003   0.000  -0.003
  107        0.000   0.001   0.000   0.001
  108        0.000   0.001   0.000   0.001
  109       -0.000  -0.003   0.000  -0.003
  110        0.000   0.000   0.000   0.000
  111        0.000   0.003   0.000   0.003
  112        0.000   0.002   0.000   0.002
  113        0.008   0.050   0.000   0.058
  114        0.000   0.003   0.000   0.003
  115        0.000   0.007   0.000   0.007
  116        0.000   0.010   0.000   0.010
  117        0.000   0.001   0.000   0.001
  118       -0.000  -0.010   0.000  -0.010
  119        0.000   0.003   0.000   0.004
  120        0.000   0.002   0.000   0.002
  121        0.000   0.008   0.000   0.008
  122        0.000   0.001   0.000   0.001
  123       -0.000  -0.001   0.000  -0.001
  124       -0.000  -0.002   0.000  -0.003
  125        0.000   0.003   0.000   0.003
  126        0.000   0.010   0.000   0.010
  127        0.000   0.001   0.000   0.001
  128       -0.000  -0.001   0.000  -0.001
  129        0.000   0.001   0.000   0.001
  130        0.000   0.002   0.000   0.002
  131       -0.000  -0.001   0.000  -0.001
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.003   0.000   0.003
  134        0.000   0.001   0.000   0.001
  135       -0.000  -0.001   0.000  -0.001
  136        0.000   0.002   0.000   0.002
  137        0.000   0.001   0.000   0.001
  138       -0.000  -0.010   0.000  -0.010
  139        0.000   0.001   0.000   0.001
  140        0.000   0.001   0.000   0.001
  141       -0.000  -0.003   0.000  -0.003
  142        0.000   0.001   0.000   0.001
  143        0.000   0.003   0.000   0.003
  144        0.008   0.087   0.000   0.095
  145        0.000   0.006   0.000   0.006
  146        0.001   0.023   0.000   0.024
  147        0.000   0.007   0.000   0.007
  148        0.000   0.003   0.000   0.003
  149        0.001   0.035   0.000   0.036
  150        0.000   0.011   0.000   0.011
  151       -0.000  -0.020   0.000  -0.020
  152        0.000   0.021   0.000   0.022
  153        0.000   0.010   0.000   0.010
  154       -0.000  -0.011   0.000  -0.011
  155        0.000   0.008   0.000   0.008
  156        0.000   0.011   0.000   0.012
  157       -0.001  -0.048   0.000  -0.049
  158        0.000   0.002   0.000   0.002
  159        0.001   0.036   0.000   0.036
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.009   0.000  -0.009
  162        0.000   0.000   0.000   0.000
  163        0.000   0.001   0.000   0.001
  164        0.000   0.001   0.000   0.001
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.002   0.000  -0.002
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.001   0.000   0.001
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.002   0.000  -0.002
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.001   0.000   0.001
  175        0.000   0.000   0.000   0.000
  176        0.001   0.023   0.000   0.024
  177        0.000   0.012   0.000   0.012
  178        0.007   0.026   0.000   0.033
  179        0.000   0.008   0.000   0.008
  180        0.000   0.012   0.000   0.013
  181       -0.001  -0.047   0.000  -0.048
  182        0.000   0.002   0.000   0.002
  183        0.001   0.040   0.000   0.041
  184        0.000   0.001   0.000   0.001
  185        0.000   0.006   0.000   0.006
  186        0.001   0.026   0.000   0.026
  187        0.000   0.008   0.000   0.008
  188        0.000   0.003   0.000   0.004
  189        0.001   0.037   0.000   0.038
  190        0.000   0.012   0.000   0.012
  191       -0.000  -0.022   0.000  -0.023
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.001   0.000   0.002
  194        0.000   0.001   0.000   0.001
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.001   0.000  -0.001
  197        0.000   0.001   0.000   0.001
  198        0.000   0.002   0.000   0.002
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.001   0.000   0.001
  201       -0.000  -0.005   0.000  -0.005
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.001   0.000   0.001
  204        0.000   0.002   0.000   0.002
  205        0.000   0.002   0.000   0.002
  206       -0.000  -0.002   0.000  -0.002
  207        0.000   0.001   0.000   0.001
  208        0.011   0.068   4.142   4.222
--------------------------------------------------
tot          0.058   0.616   4.142   4.816

    FORLOC:  cpu time      0.0415: real time      0.0417
    FORHF :  cpu time    159.1115: real time    160.0528
    FORNL :  cpu time      0.7084: real time      0.7121
    STRESS:  cpu time      2.1139: real time      2.1243
    FORCOR:  cpu time      0.2134: real time      0.2144
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14552.80494-13278.28745-14577.48159   305.99551  -216.02086   894.02936
  Hartree  8680.19612  9762.71919  8650.12221   200.21873  -167.86012   710.20294
  E(xc)   -3260.80248 -3256.93806 -3259.58514    -0.94268    -0.03962     0.27751
  Local   -9971.24444-12304.42312 -9893.11273  -502.14007   390.05183 -1601.36602
  n-local  -532.18821  -578.87842  -553.11487    12.32309    -0.09192    -2.68327
  augment   651.52234   658.33614   653.61163    -3.99486    -0.22210    -0.61197
  Kinetic 19617.29105 19629.57094 19619.51014   -11.29357     4.28506    -1.32510
  Fock    -3082.26002 -3079.47692 -3081.97571     0.49943    -0.78993     0.67821
  -------------------------------------------------------------------------------------
  Total     -53.07020   -50.15733   -44.80569     0.66560     9.31233    -0.79833
  in kB     -28.05507   -26.51521   -23.68611     0.35186     4.92288    -0.42203
  external pressure =      -26.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.389E+01 -.242E+02 0.292E+02   -.420E+01 0.241E+02 -.287E+02   0.225E+00 0.138E+00 -.359E+00
   0.178E+01 -.711E+01 0.184E+02   -.222E+01 0.680E+01 -.179E+02   0.302E+00 0.227E+00 -.360E+00
   -.992E+01 0.187E+02 0.337E+02   0.978E+01 -.191E+02 -.331E+02   0.138E+00 0.259E+00 -.428E+00
   0.372E+01 -.783E+01 0.285E+02   -.407E+01 0.748E+01 -.280E+02   0.245E+00 0.252E+00 -.382E+00
   0.550E+01 -.657E+01 0.298E+02   -.583E+01 0.631E+01 -.293E+02   0.227E+00 0.191E+00 -.396E+00
   0.606E+01 -.450E+01 0.236E+02   -.629E+01 0.429E+01 -.231E+02   0.176E+00 0.169E+00 -.387E+00
   0.783E+01 -.286E+01 0.271E+02   -.834E+01 0.253E+01 -.266E+02   0.348E+00 0.233E+00 -.369E+00
   0.557E+01 -.573E+01 0.270E+02   -.584E+01 0.543E+01 -.266E+02   0.206E+00 0.216E+00 -.361E+00
   -.256E+00 0.239E+01 -.241E+02   0.457E+00 -.208E+01 0.235E+02   -.159E+00 -.223E+00 0.404E+00
   -.559E+00 0.729E+01 -.281E+02   0.841E+00 -.704E+01 0.277E+02   -.202E+00 -.187E+00 0.342E+00
   -.528E+01 0.109E+02 -.231E+02   0.553E+01 -.107E+02 0.225E+02   -.183E+00 -.117E+00 0.447E+00
   -.267E+01 0.631E+01 -.272E+02   0.305E+01 -.601E+01 0.267E+02   -.269E+00 -.223E+00 0.381E+00
   -.857E+01 0.134E+01 -.227E+02   0.901E+01 -.105E+01 0.221E+02   -.302E+00 -.215E+00 0.378E+00
   -.156E+02 0.118E+02 -.547E+02   0.159E+02 -.116E+02 0.541E+02   -.200E+00 -.166E+00 0.418E+00
   -.335E+01 0.846E+01 -.268E+02   0.372E+01 -.816E+01 0.263E+02   -.267E+00 -.227E+00 0.391E+00
   -.629E+01 0.209E+01 -.274E+02   0.657E+01 -.187E+01 0.269E+02   -.201E+00 -.169E+00 0.372E+00
   -.142E+02 -.372E+01 -.506E+01   0.132E+02 0.341E+01 0.434E+01   0.877E+00 0.331E+00 0.499E+00
   -.120E+02 -.702E+01 -.537E+01   0.113E+02 0.632E+01 0.468E+01   0.608E+00 0.743E+00 0.595E+00
   -.120E+02 -.746E+01 -.572E+01   0.112E+02 0.674E+01 0.497E+01   0.700E+00 0.733E+00 0.550E+00
   -.108E+02 -.819E+01 -.455E+01   0.102E+02 0.751E+01 0.376E+01   0.487E+00 0.793E+00 0.594E+00
   -.110E+02 -.679E+01 -.633E+01   0.105E+02 0.618E+01 0.578E+01   0.537E+00 0.675E+00 0.491E+00
   -.113E+02 -.604E+01 -.460E+01   0.106E+02 0.536E+01 0.389E+01   0.657E+00 0.723E+00 0.550E+00
   -.114E+02 -.644E+01 -.449E+01   0.109E+02 0.600E+01 0.398E+01   0.513E+00 0.511E+00 0.367E+00
   0.123E+02 0.771E+01 0.570E+01   -.116E+02 -.704E+01 -.502E+01   -.647E+00 -.717E+00 -.579E+00
   0.127E+02 0.538E+01 0.509E+01   -.119E+02 -.473E+01 -.431E+01   -.638E+00 -.692E+00 -.547E+00
   0.142E+02 0.679E+01 0.829E+01   -.136E+02 -.600E+01 -.808E+01   -.670E+00 -.913E+00 -.224E+00
   0.128E+02 0.847E+01 0.454E+01   -.121E+02 -.786E+01 -.371E+01   -.658E+00 -.648E+00 -.607E+00
   0.115E+02 0.734E+01 0.430E+01   -.107E+02 -.661E+01 -.360E+01   -.694E+00 -.761E+00 -.535E+00
   0.989E+01 0.191E+01 0.147E+01   -.913E+01 -.105E+01 -.974E+00   -.718E+00 -.839E+00 -.364E+00
   0.121E+02 0.692E+01 0.682E+01   -.112E+02 -.620E+01 -.605E+01   -.768E+00 -.710E+00 -.639E+00
   0.109E+02 0.911E+01 0.209E+01   -.102E+02 -.858E+01 -.166E+01   -.694E+00 -.582E+00 -.359E+00
   -.192E+02 -.144E+02 -.188E+02   0.214E+02 0.144E+02 0.182E+02   -.206E+01 0.172E+00 0.557E+00
   -.175E+02 -.179E+02 -.218E+02   0.195E+02 0.185E+02 0.211E+02   -.185E+01 -.503E+00 0.775E+00
   -.223E+02 -.122E+02 -.122E+02   0.247E+02 0.123E+02 0.114E+02   -.215E+01 -.441E-02 0.770E+00
   -.194E+02 -.667E+01 -.230E+02   0.215E+02 0.663E+01 0.225E+02   -.205E+01 0.172E+00 0.627E+00
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   -.109E+03 0.455E+02 -.447E+01   0.130E+03 -.523E+02 0.742E+01   -.167E+02 0.553E+01 -.237E+01
   -.107E+03 0.431E+02 -.582E+01   0.127E+03 -.497E+02 0.879E+01   -.163E+02 0.538E+01 -.243E+01
   0.116E+03 -.453E+02 0.216E+02   -.136E+03 0.513E+02 -.251E+02   0.164E+02 -.492E+01 0.283E+01
   0.109E+03 -.353E+02 0.358E+01   -.129E+03 0.413E+02 -.668E+01   0.161E+02 -.478E+01 0.247E+01
   0.107E+03 -.398E+02 0.607E+01   -.127E+03 0.463E+02 -.903E+01   0.162E+02 -.525E+01 0.241E+01
   0.108E+03 -.428E+02 0.485E+01   -.128E+03 0.489E+02 -.788E+01   0.162E+02 -.497E+01 0.243E+01
   0.106E+03 -.454E+02 0.872E+01   -.126E+03 0.519E+02 -.118E+02   0.163E+02 -.529E+01 0.245E+01
   0.104E+03 -.395E+02 0.658E+00   -.124E+03 0.462E+02 -.406E+01   0.160E+02 -.546E+01 0.279E+01
   0.107E+03 -.408E+02 0.505E+01   -.127E+03 0.472E+02 -.795E+01   0.162E+02 -.516E+01 0.233E+01
   0.105E+03 -.470E+02 0.396E+01   -.125E+03 0.537E+02 -.699E+01   0.160E+02 -.539E+01 0.249E+01
   -.677E+02 -.577E+02 0.744E+02   0.815E+02 0.640E+02 -.880E+02   -.112E+02 -.514E+01 0.110E+02
   -.730E+02 -.485E+02 0.727E+02   0.870E+02 0.552E+02 -.862E+02   -.113E+02 -.547E+01 0.110E+02
   -.715E+02 -.344E+02 0.713E+02   0.851E+02 0.415E+02 -.848E+02   -.110E+02 -.569E+01 0.109E+02
   -.750E+02 -.485E+02 0.795E+02   0.889E+02 0.553E+02 -.931E+02   -.112E+02 -.552E+01 0.111E+02
   -.763E+02 -.524E+02 0.736E+02   0.900E+02 0.590E+02 -.869E+02   -.111E+02 -.534E+01 0.107E+02
   -.753E+02 -.467E+02 0.739E+02   0.892E+02 0.535E+02 -.874E+02   -.113E+02 -.543E+01 0.109E+02
   -.732E+02 -.447E+02 0.730E+02   0.871E+02 0.513E+02 -.864E+02   -.113E+02 -.533E+01 0.108E+02
   -.736E+02 -.487E+02 0.761E+02   0.875E+02 0.555E+02 -.893E+02   -.112E+02 -.549E+01 0.108E+02
   0.763E+02 0.459E+02 -.735E+02   -.902E+02 -.523E+02 0.871E+02   0.112E+02 0.520E+01 -.110E+02
   0.882E+02 0.481E+02 -.747E+02   -.102E+03 -.550E+02 0.867E+02   0.115E+02 0.551E+01 -.990E+01
   0.736E+02 0.515E+02 -.721E+02   -.874E+02 -.584E+02 0.855E+02   0.112E+02 0.559E+01 -.108E+02
   0.731E+02 0.502E+02 -.744E+02   -.869E+02 -.572E+02 0.879E+02   0.112E+02 0.573E+01 -.110E+02
   0.731E+02 0.467E+02 -.751E+02   -.870E+02 -.534E+02 0.886E+02   0.112E+02 0.545E+01 -.110E+02
   0.618E+02 0.442E+02 -.813E+02   -.761E+02 -.505E+02 0.951E+02   0.116E+02 0.506E+01 -.111E+02
   0.736E+02 0.487E+02 -.740E+02   -.875E+02 -.554E+02 0.875E+02   0.112E+02 0.542E+01 -.109E+02
   0.744E+02 0.476E+02 -.754E+02   -.882E+02 -.544E+02 0.889E+02   0.112E+02 0.548E+01 -.109E+02
   -.264E+02 -.218E+02 -.111E+02   0.267E+02 0.215E+02 0.107E+02   -.867E-01 0.392E+00 0.525E+00
 -----------------------------------------------------------------------------------------------
   -.158E+01 -.705E+00 0.240E+01   -.114E-12 -.924E-13 0.460E-12   0.146E+01 0.528E+00 -.211E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59816      2.65569      4.96859         0.002799      0.058470      0.001261
      1.61401     -1.00620     11.87306        -0.025574      0.001786      0.024470
      1.81043     10.15955      4.97143         0.051363     -0.048178     -0.004884
     -0.17904      6.50757     11.86886        -0.021894     -0.006472      0.002547
     10.93033      2.64479      4.97959        -0.017114     -0.002974     -0.003312
      8.94899     -1.00389     11.85533         0.012382      0.015815      0.007018
      9.13324     10.14822      4.98675        -0.039513     -0.017887      0.003245
      7.14131      6.51414     11.84289         0.008343     -0.005194     -0.007102
     -0.06145      1.22851      1.89169        -0.013547      0.004555     -0.003525
     -2.03927     -2.44024      8.79183         0.006970     -0.001824      0.016324
     -1.87437      8.72787      1.89162         0.003808     -0.033410     -0.020295
     -3.84944      5.09154      8.78371         0.016867      0.001703      0.006324
      7.26032      1.22173      1.91180         0.029990     -0.001822     -0.007772
      5.29212     -2.42189      8.78038         0.023585     -0.029502      0.037137
      5.46679      8.74011      1.89737         0.012338     -0.001098     -0.004343
      3.46899      5.08470      8.78464         0.004473     -0.012080      0.002477
      1.86763     -5.25165     12.34281        -0.121964     -0.002838     -0.239598
      2.03771      5.94599      5.47408        -0.072056     -0.019771     -0.112893
      0.05865      2.29622     12.34354        -0.115475     -0.044156     -0.220451
     11.19498     -1.59554      5.46193        -0.112888      0.045745     -0.212659
      9.18116     -5.23512     12.34178        -0.047006      0.010315     -0.071979
      9.36555      5.93528      5.46556        -0.118230     -0.021644     -0.178318
      7.38694      2.28567     12.34830        -0.059697      0.025425     -0.148041
     -0.30267      5.44953      1.41528         0.059049      0.013189      0.110571
     -2.28372      1.81285      8.29111         0.123644      0.012204      0.244173
     -2.11749     12.96506      1.40129        -0.025478     -0.056837     -0.019684
     -4.09607      9.29606      8.29693         0.117336      0.011084      0.237319
      7.01638      5.44436      1.42214         0.115126      0.025549      0.177687
      5.03654      1.78736      8.29768         0.084314      0.089504      0.142682
      5.22457     12.96194      1.41411         0.156081      0.060749      0.149257
      3.22760      9.33108      8.28163         0.038944     -0.001082      0.073143
      3.82958      5.40382      1.16475         0.096912      0.165046      0.017313
      1.83496      1.76131      8.06497         0.057247      0.128986      0.133316
      2.02590     12.90888      1.17531         0.176419      0.020222     -0.021766
      0.02933      9.28821      8.02823         0.011307      0.137867      0.134005
     11.15636      5.38982      1.17459        -0.020797      0.161365      0.054711
      9.18593      1.74312      8.06034         0.046519      0.166975      0.091510
      9.34979     12.91524      1.16297        -0.143624      0.094238      0.058652
      7.36585      9.24671      8.06236         0.087130      0.097828      0.080098
     -0.27806     -1.51830      5.71559        -0.081797     -0.063743      0.042426
     -2.27747     -5.16642     12.56541        -0.028831     -0.103376     -0.172185
     -2.09704      5.98513      5.70786        -0.076230     -0.139160     -0.025347
     -4.07356      2.34354     12.58361        -0.024112     -0.240295     -0.133935
      7.11642     -1.53692      5.71521        -0.114147     -0.102774     -0.016230
      5.05037     -5.18374     12.59182        -0.048728     -0.097199     -0.075346
      5.22721      5.98949      5.71470        -0.000585     -0.163167     -0.060627
      3.24777      2.34645     12.58527        -0.044435     -0.177770     -0.097185
      3.77356      2.43347      1.04709         0.254414      0.092803     -0.237975
      1.74282     -1.21668      8.03316         0.186086     -0.062474     -0.005598
      1.97273      9.93240      1.07626         0.245158     -0.140945     -0.187472
     -0.02411      6.30359      7.95764         0.145395     -0.114671     -0.040735
     11.10147      2.40720      1.08060         0.140624     -0.092021     -0.062307
      9.17215     -1.23638      7.96876         0.134594     -0.038188     -0.014693
      9.29697      9.93172      1.07770         0.168714     -0.175380     -0.162602
      7.31306      6.27191      7.95735         0.200859     -0.107038     -0.128532
     -0.22943      1.45889      5.80571        -0.214794      0.138715      0.179161
     -2.21993     -2.18918     12.67538        -0.161082      0.169579      0.038909
     -2.05959      8.96201      5.79410        -0.188381     -0.037741      0.254393
     -4.02530      5.31681     12.68564        -0.016088      0.060542     -0.149694
      7.09273      1.44609      5.81517        -0.162272      0.142689      0.101265
      5.10312     -2.20405     12.69109        -0.191540      0.124800      0.084872
      5.29343      8.97253      5.80202        -0.170745      0.038479      0.119225
      3.29831      5.32687     12.67439        -0.194121      0.021407      0.067851
      3.62515     -0.17862      2.69098         0.022008     -0.016442      0.141172
      1.63819     -3.84768      9.62607        -0.395036     -0.254149      0.271558
      1.83970      7.32525      2.73777        -0.302456     -0.204435      0.186421
     -0.14717      3.69983      9.61841        -0.409042     -0.266057      0.249349
     10.96407     -0.20079      2.73946        -0.440687     -0.195595      0.241788
      8.98473     -3.84682      9.61799        -0.273176     -0.167768      0.147470
      9.16373      7.32097      2.73834        -0.424377     -0.260365      0.239587
      7.18234      3.66313      9.61978        -0.369226     -0.221375      0.169235
     -0.09990      4.06398      4.14401         0.327900      0.237044     -0.157872
     -2.08437      0.42014     11.01664         0.458068      0.271769     -0.258123
     -1.93777     11.54808      4.11628         0.052888      0.084690     -0.040980
     -3.88742      7.92352     11.02273         0.473119      0.247488     -0.314505
      7.21694      4.05764      4.15156         0.414491      0.275151     -0.243625
      5.23846      0.40593     11.03263         0.278669      0.187704     -0.154809
      5.48525     11.57131      4.12811         0.328315      0.175147     -0.235788
      3.43655      7.93282     11.01208         0.229533      0.129763     -0.151434
     -1.79443     -1.97839      5.84287         0.156286     -0.023270      0.013014
     -3.80499     -5.61782     12.70351         0.206558      0.016382      0.010305
     -3.62479      5.54008      5.84163         0.229043      0.011245      0.009545
     -5.60359      1.89709     12.71918         0.241636      0.009847      0.017578
      5.60414     -2.05277      5.87453         0.137643      0.131615     -0.037432
      3.52723     -5.64069     12.72613         0.199498     -0.002134      0.015323
      3.69729      5.54907      5.85463         0.179540      0.010181      0.007080
      1.72109      1.90013     12.71719         0.202578     -0.006802      0.014448
      5.35922      5.84675      1.03494        -0.242284     -0.011733     -0.012950
      3.37293      2.17071      7.93223        -0.196376     -0.054666     -0.016540
      3.55714     13.34457      1.04709        -0.251879     -0.007432      0.000912
      1.56483      9.71542      7.89640        -0.184044     -0.001269     -0.012599
     12.68423      5.83734      1.04087        -0.159266     -0.009412     -0.012915
     10.70637      2.20862      7.91339        -0.223985     -0.009384     -0.029769
     10.87281     13.36475      1.01857         0.016699     -0.008060      0.025809
      8.89314      9.69187      7.92918        -0.223995      0.008800     -0.021321
      3.90139      1.37314      2.26452        -0.016957     -0.014559      0.091743
      1.82736     -2.25986      9.26669         0.084320      0.184921     -0.112760
      2.09706      8.88191      2.31374         0.015034      0.278185     -0.108952
      0.09528      5.26465      9.20631         0.064248      0.295449     -0.146915
     11.22207      1.36136      2.31968         0.068488      0.246260     -0.124629
      9.27805     -2.29389      9.20376         0.014996      0.276382     -0.145676
      9.41620      8.88010      2.31319         0.067862      0.293230     -0.130270
      7.44187      5.21689      9.19046         0.021219      0.285832     -0.127031
     -0.34589      2.50397      4.56547        -0.013424     -0.262319      0.096715
     -2.34332     -1.13704     11.43953        -0.064016     -0.345773      0.168848
     -2.22375      9.99873      4.54789         0.079810     -0.064335      0.056513
     -4.15932      6.37171     11.45212        -0.070854     -0.358712      0.216621
      6.96750      2.49857      4.57967        -0.069217     -0.307739      0.145603
      4.97725     -1.14732     11.45431        -0.024106     -0.346432      0.156129
      5.19440     10.01771      4.56152        -0.060339     -0.158422      0.087706
      3.18061      6.37370     11.42986        -0.007674     -0.247320      0.117874
      5.04075      2.35683      0.09005        -0.259979      0.019584      0.308231
      3.06024     -1.32023      7.12302        -0.160362      0.008064      0.089693
      3.23582      9.85743      0.10914        -0.227397      0.036404      0.277084
      1.24145      6.21605      6.99445        -0.164127      0.034081      0.190950
     12.36319      2.31931      0.11073        -0.179105      0.014739      0.179225
     10.42413     -1.32922      6.99673        -0.119759     -0.000325      0.160573
     10.56119      9.84193      0.11028        -0.222245      0.011196      0.242676
      8.57130      6.19800      6.98690        -0.183815      0.020603      0.218494
     -1.49230      1.54566      6.76874         0.208374     -0.042688     -0.241894
     -3.47766     -2.10985     13.64945         0.162486     -0.023770     -0.187638
     -3.31253      9.03122      6.77114         0.205006      0.000014     -0.268202
     -5.28845      5.37979     13.64399         0.032054     -0.004212     -0.017235
      5.82422      1.51837      6.77752         0.211009     -0.065238     -0.271669
      3.84633     -2.12258     13.66102         0.162702     -0.016205     -0.206885
      4.02283      9.06807      6.76100         0.207956     -0.011372     -0.210657
      2.03584      5.41337     13.63614         0.131525     -0.018289     -0.166051
      4.85580     -1.07355      2.12323         0.037931     -0.070710      0.010587
      2.87276     -4.67080      8.96506         0.266187     -0.150451     -0.207588
      3.05467      6.45168      2.11506         0.207098     -0.176795     -0.150926
      1.08142      2.84483      8.98590         0.203134     -0.128089     -0.126639
     12.17985     -1.07373      2.11509         0.281778     -0.190597     -0.179172
     10.19164     -4.74225      9.01464         0.211435     -0.193151     -0.158420
     10.38012      6.44369      2.11841         0.253196     -0.171044     -0.175527
      8.39983      2.78149      9.01463         0.248260     -0.228029     -0.192419
     -1.32185      4.93186      4.76299        -0.199316      0.163083      0.137666
     -3.30330      1.29068     11.63372        -0.317463      0.232222      0.224786
     -3.09171     12.46864      4.77591        -0.063162      0.176921      0.144622
     -5.09983      8.82035     11.62134        -0.270122      0.189286      0.195025
      5.99798      4.93275      4.76957        -0.252328      0.168130      0.170702
      4.02762      1.29084     11.63873        -0.280723      0.251397      0.203865
      4.30035     12.48735      4.75200        -0.172461      0.053354      0.095334
      2.22662      8.80772     11.63862        -0.209159      0.200292      0.158716
      3.69167     -0.16687      4.30853        -0.003444     -0.125696     -0.222288
      1.73930     -3.92550     11.22088         0.042459      0.023343     -0.063925
      1.91867      7.27225      4.34143        -0.015297      0.018220     -0.102369
     -0.06554      3.63001     11.21970         0.040535      0.026021     -0.084866
     11.04529     -0.26048      4.34153         0.054154     -0.004462     -0.042676
      9.04101     -3.89881     11.22274        -0.045835     -0.030163     -0.100799
      9.24329      7.26815      4.34103         0.033769      0.028967     -0.086425
      7.25004      3.61450     11.22325        -0.014282     -0.013851     -0.092030
     -0.17411      4.11826      2.54085         0.009612     -0.012817      0.089912
     -2.15679      0.47739      9.41390        -0.022760     -0.014006      0.058721
     -2.02440     11.62304      2.52609         0.057598      0.071607     -0.063064
     -3.95711      7.96380      9.41824        -0.034467     -0.015826      0.112279
      7.13555      4.11178      2.54829        -0.028134     -0.030544      0.095491
      5.17007      0.45499      9.42620         0.037513     -0.000106      0.079752
      5.39022     11.62410      2.52727        -0.044053     -0.045164      0.109921
      3.35450      7.99884      9.40878         0.045964      0.018495      0.113453
      3.66977      3.89748      1.74572        -0.026395     -0.087428      0.036401
      1.63640      0.26578      8.68422         0.087984      0.033811     -0.068723
      1.86347     11.40077      1.76200        -0.041342      0.096286      0.062451
     -0.13866      7.78461      8.62011         0.012305      0.001784      0.010846
     11.00158      3.88191      1.75771         0.011142     -0.022092      0.004315
      9.06680      0.23456      8.65303        -0.027121     -0.039126      0.010273
      9.19919     11.40565      1.74855         0.029206      0.086959      0.035111
      7.20880      7.73886      8.64779        -0.025271      0.035291      0.038629
     -0.12220     -0.01486      5.12829         0.059449     -0.011675     -0.056238
     -2.12524     -3.65582     11.98167        -0.016826     -0.064496     -0.007095
     -1.93817      7.49085      5.11781         0.024376      0.023012     -0.048000
     -3.90988      3.84673     11.99578        -0.016004      0.113195      0.013106
      7.20194     -0.02498      5.13123        -0.043264     -0.007591     -0.017217
      5.20167     -3.67393     12.00717         0.023796     -0.053044     -0.043387
      5.38704      7.49572      5.12896        -0.012717      0.026685     -0.010309
      3.40368      3.85138     11.99651         0.027061      0.058504     -0.032308
      1.31318      4.53986      4.73105        -0.133355     -0.057085     -0.038828
     -0.66922      0.88987     11.60219        -0.124260     -0.039555     -0.004794
     -0.48160     11.96124      4.68477        -0.171979      0.083469     -0.025693
     -2.46822      8.37850     11.61100        -0.138827     -0.045381     -0.003351
      8.63518      4.52982      4.72677        -0.141331     -0.056318     -0.008203
      6.65886      0.87245     11.60919        -0.096573     -0.018815     -0.050404
      6.90530     12.01979      4.71314        -0.108540     -0.051199      0.015537
      4.85696      8.39696     11.59111        -0.109945     -0.021495     -0.054355
      2.22064     -0.66510      2.12342        -0.024712     -0.002487      0.052105
      0.23363     -4.33548      9.03811         0.096820      0.053823     -0.038709
      0.42098      6.85585      2.15963         0.119140      0.043206      0.038014
     -1.55726      3.21879      9.03367         0.125974      0.040338     -0.015513
      9.54708     -0.66431      2.15655         0.097955      0.014232     -0.012113
      7.56469     -4.29916      9.02310         0.125184      0.038882      0.059695
      7.74530      6.85040      2.16221         0.138354      0.047530      0.001574
      5.76476      3.19237      9.03514         0.159900      0.038897      0.060569
      1.16728      1.76462      6.58341        -0.029984     -0.037658     -0.120023
     -0.82128     -1.87751     13.44266         0.008393     -0.005208      0.029366
     -0.66138      9.30471      6.55217         0.002049      0.036520     -0.076471
     -2.62822      5.63203     13.45609        -0.021777      0.006172      0.038367
      8.48673      1.75524      6.58934         0.004831     -0.017439      0.004073
      6.50340     -1.89154     13.45321         0.058127      0.009362      0.011323
      6.68454      9.27233      6.58531        -0.014462      0.008622     -0.005385
      4.69247      5.63792     13.44444         0.074183      0.014118      0.027247
      2.37510      2.12421      0.28222        -0.007303     -0.025929      0.081221
      0.39226     -1.53208      7.20298        -0.061463     -0.040850     -0.197404
      0.57752      9.61854      0.30395        -0.023772      0.007099      0.044834
     -1.41439      5.97106      7.18588        -0.015703      0.012753     -0.036534
      9.70467      2.09752      0.30982         0.017349      0.003317     -0.003570
      7.78001     -1.53860      7.19579        -0.034758     -0.018013      0.021065
      7.90075      9.62375      0.30356         0.033092      0.002917      0.029095
      5.91320      5.96303      7.19172        -0.031809     -0.001818      0.007132
      3.85510     -1.57751      5.47738         0.006808     -0.000556      0.046178
 -----------------------------------------------------------------------------------
    total drift:                               -0.085123     -0.024020     -0.069988


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2094.97964344 eV

  energy  without entropy=    -2094.94655870  energy(sigma->0) =    -2094.96310107

 d Force =-0.3856468E-01[-0.156E+00, 0.792E-01]  d Energy =-0.3383114E-01-0.473E-02
 d Force =-0.3336163E+01[-0.377E+01,-0.290E+01]  d Ewald  =-0.3336422E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9366: real time      2.9483


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.553E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2532
 eigenvalue spectrum of G is  0.2532


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0223: real time      0.1032
    FEWALD:  cpu time      0.0122: real time      0.0123
    ORTHCH:  cpu time      0.7349: real time      0.7386
    POTLOK:  cpu time      2.9299: real time      2.9416
    EDDIAG:  cpu time     83.3209: real time     83.7941
    CHARGE:  cpu time      0.2588: real time      0.2603
 writing wavefunctions
     LOOP+:  cpu time   8536.0043: real time   8599.3740


--------------------------------------- Ionic step        3  -------------------------------------------




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2405: real time      0.2419
    SETDIJ:  cpu time      2.6893: real time      2.7013
    TRIAL :  cpu time     85.7255: real time     86.2173
    CORREC:  cpu time     86.6044: real time     87.0865
    CHARGE:  cpu time      0.2565: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    175.5316: real time    176.5203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6388496E+00  (-0.5560125E+00)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9995976 magnetization       3.6085651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27095.94340776
  -exchange      EXHF   =      4799.32708740
  -V(xc)+E(xc)   XCENC  =      1966.89372172
  PAW double counting   =    318433.68770565  -317556.10601419
  entropy T*S    EENTRO =        -0.03369770
  eigenvalues    EBANDS =    -10857.97918098
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.34079325 eV

  energy without entropy =    -2094.30709555  energy(sigma->0) =    -2094.32394440
  exchange ACFDT corr.  =        -0.22126375  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2450
    SETDIJ:  cpu time      2.6843: real time      2.6961
    TRIAL :  cpu time     85.6216: real time     86.0859
    CORREC:  cpu time     87.6325: real time     88.0794
    CHARGE:  cpu time      0.2599: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    176.4426: real time    177.3777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5536811E+00  (-0.9833631E-01)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9852172 magnetization       3.5981697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27105.97234851
  -exchange      EXHF   =      4799.57231015
  -V(xc)+E(xc)   XCENC  =      1967.05060485
  PAW double counting   =    318730.74326543  -317853.39831248
  entropy T*S    EENTRO =        -0.03146648
  eigenvalues    EBANDS =    -10848.66729838
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.89447439 eV

  energy without entropy =    -2094.86300791  energy(sigma->0) =    -2094.87874115
  exchange ACFDT corr.  =        -0.21858264  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2407: real time      0.2419
    SETDIJ:  cpu time      2.6916: real time      2.7017
    TRIAL :  cpu time     85.6085: real time     86.0693
    CORREC:  cpu time     86.8130: real time     87.2911
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.6140: real time    176.5777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9369310E-01  (-0.4776617E-01)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9864515 magnetization       3.6019754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27103.61196638
  -exchange      EXHF   =      4799.57832881
  -V(xc)+E(xc)   XCENC  =      1967.01636352
  PAW double counting   =    318739.01763872  -317861.43086756
  entropy T*S    EENTRO =        -0.03117115
  eigenvalues    EBANDS =    -10851.33720036
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.98816749 eV

  energy without entropy =    -2094.95699634  energy(sigma->0) =    -2094.97258192
  exchange ACFDT corr.  =        -0.57468025  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2432
    SETDIJ:  cpu time      2.6939: real time      2.7028
    TRIAL :  cpu time     85.6138: real time     86.0799
    CORREC:  cpu time     86.6992: real time     87.1530
    CHARGE:  cpu time      0.2537: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    175.5140: real time    176.4471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4777694E-01  (-0.7753855E-02)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9881326 magnetization       3.6002462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.06056113
  -exchange      EXHF   =      4799.44961841
  -V(xc)+E(xc)   XCENC  =      1966.94697623
  PAW double counting   =    318625.85700769  -317748.31601299
  entropy T*S    EENTRO =        -0.03160252
  eigenvalues    EBANDS =    -10852.69280374
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.03594443 eV

  energy without entropy =    -2095.00434191  energy(sigma->0) =    -2095.02014317
  exchange ACFDT corr.  =        -0.21691404  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2429
    SETDIJ:  cpu time      2.6957: real time      2.7062
    TRIAL :  cpu time     86.0386: real time     86.4885
    CORREC:  cpu time     86.7085: real time     87.1189
    CHARGE:  cpu time      0.2542: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    175.9499: real time    176.8251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7686943E-02  (-0.2900845E-02)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9914900 magnetization       3.6002234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.31824512
  -exchange      EXHF   =      4799.52110907
  -V(xc)+E(xc)   XCENC  =      1966.97426251
  PAW double counting   =    318696.26497912  -317818.68817142
  entropy T*S    EENTRO =        -0.03119605
  eigenvalues    EBANDS =    -10852.57696527
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04363137 eV

  energy without entropy =    -2095.01243532  energy(sigma->0) =    -2095.02803335
  exchange ACFDT corr.  =        -0.22543783  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2433
    SETDIJ:  cpu time      2.6925: real time      2.7029
    TRIAL :  cpu time     85.6328: real time     86.0850
    CORREC:  cpu time     86.7497: real time     87.2204
    CHARGE:  cpu time      0.2578: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.5758: real time    176.5240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2901571E-02  (-0.1177104E-02)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9916735 magnetization       3.5995371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.99562969
  -exchange      EXHF   =      4799.57984157
  -V(xc)+E(xc)   XCENC  =      1966.99801317
  PAW double counting   =    318797.41671339  -317919.84851929
  entropy T*S    EENTRO =        -0.03107679
  eigenvalues    EBANDS =    -10851.97675829
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04653295 eV

  energy without entropy =    -2095.01545616  energy(sigma->0) =    -2095.03099455
  exchange ACFDT corr.  =        -0.22065332  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2475: real time      0.2488
    SETDIJ:  cpu time      2.6973: real time      2.7090
    TRIAL :  cpu time     85.5210: real time     85.9880
    CORREC:  cpu time     86.7858: real time     87.2597
    CHARGE:  cpu time      0.2524: real time      0.2538
    --------------------------------------------
      LOOP:  cpu time    175.5150: real time    176.4724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217089E-02  (-0.5750358E-03)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9908205 magnetization       3.5990959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.86555825
  -exchange      EXHF   =      4799.57925684
  -V(xc)+E(xc)   XCENC  =      1966.99408949
  PAW double counting   =    318874.42723821  -317996.84958799
  entropy T*S    EENTRO =        -0.03095433
  eigenvalues    EBANDS =    -10852.11311380
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04775004 eV

  energy without entropy =    -2095.01679571  energy(sigma->0) =    -2095.03227287
  exchange ACFDT corr.  =        -0.22066405  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2450
    SETDIJ:  cpu time      2.6941: real time      2.7048
    TRIAL :  cpu time     85.6313: real time     86.0994
    CORREC:  cpu time     86.6655: real time     87.2029
    CHARGE:  cpu time      0.2534: real time      0.2546
    --------------------------------------------
      LOOP:  cpu time    175.5000: real time    176.5205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6143364E-03  (-0.3664412E-03)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9911483 magnetization       3.5987542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.51641520
  -exchange      EXHF   =      4799.55902712
  -V(xc)+E(xc)   XCENC  =      1966.98096606
  PAW double counting   =    318902.68148093  -318025.09764775
  entropy T*S    EENTRO =        -0.03073816
  eigenvalues    EBANDS =    -10852.43582345
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04836437 eV

  energy without entropy =    -2095.01762622  energy(sigma->0) =    -2095.03299529
  exchange ACFDT corr.  =        -0.22215606  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2442
    SETDIJ:  cpu time      2.6923: real time      2.7044
    TRIAL :  cpu time     85.5418: real time     86.1052
    CORREC:  cpu time     86.5334: real time     87.1092
    CHARGE:  cpu time      0.2531: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time    175.2747: real time    176.4307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3933397E-03  (-0.2247369E-03)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9914377 magnetization       3.5982245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.55289512
  -exchange      EXHF   =      4799.56836138
  -V(xc)+E(xc)   XCENC  =      1966.98257685
  PAW double counting   =    318888.48589526  -318010.90171476
  entropy T*S    EENTRO =        -0.03059781
  eigenvalues    EBANDS =    -10852.41124542
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04875771 eV

  energy without entropy =    -2095.01815990  energy(sigma->0) =    -2095.03345881
  exchange ACFDT corr.  =        -0.22374013  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2409: real time      0.2429
    SETDIJ:  cpu time      2.6933: real time      2.7048
    TRIAL :  cpu time     85.5073: real time     86.0504
    CORREC:  cpu time     89.7844: real time     90.3965
    CHARGE:  cpu time      0.2633: real time      0.2646
    --------------------------------------------
      LOOP:  cpu time    178.4908: real time    179.6737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2294658E-03  (-0.1472155E-03)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9915028 magnetization       3.5978979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.52533452
  -exchange      EXHF   =      4799.57195315
  -V(xc)+E(xc)   XCENC  =      1966.98223746
  PAW double counting   =    318859.72980387  -317982.14352893
  entropy T*S    EENTRO =        -0.03042727
  eigenvalues    EBANDS =    -10852.44452264
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04898718 eV

  energy without entropy =    -2095.01855991  energy(sigma->0) =    -2095.03377354
  exchange ACFDT corr.  =        -0.22601850  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2430
    SETDIJ:  cpu time      2.6915: real time      2.7035
    TRIAL :  cpu time     85.5060: real time     86.0688
    CORREC:  cpu time     86.4434: real time     87.0210
    CHARGE:  cpu time      0.2641: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    175.1481: real time    176.3063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446751E-03  (-0.1193305E-03)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9911015 magnetization       3.5973908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.44370595
  -exchange      EXHF   =      4799.56777215
  -V(xc)+E(xc)   XCENC  =      1966.97861965
  PAW double counting   =    318839.24313737  -317961.65825113
  entropy T*S    EENTRO =        -0.03030492
  eigenvalues    EBANDS =    -10852.51727893
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04913185 eV

  energy without entropy =    -2095.01882694  energy(sigma->0) =    -2095.03397939
  exchange ACFDT corr.  =        -0.22847516  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2407: real time      0.2424
    SETDIJ:  cpu time      2.6909: real time      2.7023
    TRIAL :  cpu time     85.3814: real time     85.9789
    CORREC:  cpu time     86.6998: real time     87.2575
    CHARGE:  cpu time      0.2569: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.2816: real time    176.4544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196739E-03  (-0.9325887E-04)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9909184 magnetization       3.5971582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.32920317
  -exchange      EXHF   =      4799.56513707
  -V(xc)+E(xc)   XCENC  =      1966.97561819
  PAW double counting   =    318831.73960853  -317954.15097616
  entropy T*S    EENTRO =        -0.03021936
  eigenvalues    EBANDS =    -10852.63013333
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04925153 eV

  energy without entropy =    -2095.01903217  energy(sigma->0) =    -2095.03414185
  exchange ACFDT corr.  =        -0.23164281  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2471: real time      0.2488
    SETDIJ:  cpu time      2.6987: real time      2.7108
    TRIAL :  cpu time     86.5618: real time     87.1314
    CORREC:  cpu time     86.5462: real time     87.1031
    CHARGE:  cpu time      0.2546: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    176.3093: real time    177.4633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9532674E-04  (-0.6373141E-04)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9906554 magnetization       3.5968963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.31917241
  -exchange      EXHF   =      4799.56649159
  -V(xc)+E(xc)   XCENC  =      1966.97525190
  PAW double counting   =    318833.49373522  -317955.90467025
  entropy T*S    EENTRO =        -0.03018599
  eigenvalues    EBANDS =    -10852.64176580
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04934685 eV

  energy without entropy =    -2095.01916086  energy(sigma->0) =    -2095.03425386
  exchange ACFDT corr.  =        -0.23437572  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2427
    SETDIJ:  cpu time      2.6983: real time      2.7102
    TRIAL :  cpu time     85.3878: real time     85.9603
    CORREC:  cpu time     87.2599: real time     87.8247
    CHARGE:  cpu time      0.2551: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    175.8432: real time    177.0044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6485181E-04  (-0.4129266E-04)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9904010 magnetization       3.5967454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.30523951
  -exchange      EXHF   =      4799.56853466
  -V(xc)+E(xc)   XCENC  =      1966.97529816
  PAW double counting   =    318834.10174069  -317956.50969338
  entropy T*S    EENTRO =        -0.03020040
  eigenvalues    EBANDS =    -10852.66086858
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04941170 eV

  energy without entropy =    -2095.01921131  energy(sigma->0) =    -2095.03431151
  exchange ACFDT corr.  =        -0.23696168  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2444
    SETDIJ:  cpu time      2.6952: real time      2.7075
    TRIAL :  cpu time     91.1284: real time     92.1239
    CORREC:  cpu time     86.8557: real time     87.3307
    CHARGE:  cpu time      0.2622: real time      0.2634
    --------------------------------------------
      LOOP:  cpu time    181.1853: real time    182.6834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4137914E-04  (-0.2324103E-04)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9902635 magnetization       3.5966862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.27806568
  -exchange      EXHF   =      4799.56762103
  -V(xc)+E(xc)   XCENC  =      1966.97440058
  PAW double counting   =    318831.94093053  -317954.34736034
  entropy T*S    EENTRO =        -0.03022451
  eigenvalues    EBANDS =    -10852.68778105
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04945308 eV

  energy without entropy =    -2095.01922858  energy(sigma->0) =    -2095.03434083
  exchange ACFDT corr.  =        -0.23877632  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      4.7805: real time      4.8471
    SETDIJ:  cpu time      2.7770: real time      2.9149
    TRIAL :  cpu time     86.2800: real time     86.7580
    CORREC:  cpu time     86.7671: real time     87.2411
    CHARGE:  cpu time      0.2540: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    180.8719: real time    182.0315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326560E-04  (-0.1450038E-04)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901387 magnetization       3.5965812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.27543821
  -exchange      EXHF   =      4799.56755669
  -V(xc)+E(xc)   XCENC  =      1966.97411898
  PAW double counting   =    318830.86085771  -317953.26687322
  entropy T*S    EENTRO =        -0.03027066
  eigenvalues    EBANDS =    -10852.69047605
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04947635 eV

  energy without entropy =    -2095.01920569  energy(sigma->0) =    -2095.03434102
  exchange ACFDT corr.  =        -0.24006282  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6959: real time      2.7067
    TRIAL :  cpu time     85.4299: real time     85.9235
    CORREC:  cpu time     86.7476: real time     87.2176
    CHARGE:  cpu time      0.2491: real time      0.2503
    --------------------------------------------
      LOOP:  cpu time    175.3768: real time    176.3554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447988E-04  (-0.1046848E-04)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901063 magnetization       3.5965363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.27279034
  -exchange      EXHF   =      4799.56840168
  -V(xc)+E(xc)   XCENC  =      1966.97430842
  PAW double counting   =    318832.06135163  -317954.46579257
  entropy T*S    EENTRO =        -0.03032170
  eigenvalues    EBANDS =    -10852.69570124
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04949083 eV

  energy without entropy =    -2095.01916913  energy(sigma->0) =    -2095.03432998
  exchange ACFDT corr.  =        -0.24114720  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2457
    SETDIJ:  cpu time      2.6937: real time      2.7044
    TRIAL :  cpu time     85.7003: real time     86.1721
    CORREC:  cpu time     86.6804: real time     87.1498
    CHARGE:  cpu time      0.2543: real time      0.2555
    --------------------------------------------
      LOOP:  cpu time    175.5845: real time    176.5409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066712E-04  (-0.9006018E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901164 magnetization       3.5965102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.27457995
  -exchange      EXHF   =      4799.56852708
  -V(xc)+E(xc)   XCENC  =      1966.97434851
  PAW double counting   =    318834.96664570  -317957.37077042
  entropy T*S    EENTRO =        -0.03037096
  eigenvalues    EBANDS =    -10852.69435297
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04950150 eV

  energy without entropy =    -2095.01913054  energy(sigma->0) =    -2095.03431602
  exchange ACFDT corr.  =        -0.24184039  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2449
    SETDIJ:  cpu time      2.6949: real time      2.7063
    TRIAL :  cpu time     85.5418: real time     86.0216
    CORREC:  cpu time     86.8612: real time     87.3331
    CHARGE:  cpu time      0.2594: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.6119: real time    176.5801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9341820E-05  (-0.8417485E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901140 magnetization       3.5964566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.26947894
  -exchange      EXHF   =      4799.56798653
  -V(xc)+E(xc)   XCENC  =      1966.97408382
  PAW double counting   =    318839.08937072  -317961.49362571
  entropy T*S    EENTRO =        -0.03043179
  eigenvalues    EBANDS =    -10852.69847855
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04951084 eV

  energy without entropy =    -2095.01907905  energy(sigma->0) =    -2095.03429494
  exchange ACFDT corr.  =        -0.24240897  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2465
    SETDIJ:  cpu time      2.6869: real time      2.6984
    TRIAL :  cpu time     85.5110: real time     85.9886
    CORREC:  cpu time     90.4576: real time     90.9575
    CHARGE:  cpu time      0.2535: real time      0.2548
    --------------------------------------------
      LOOP:  cpu time    179.1553: real time    180.1591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8751771E-05  (-0.8233568E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901714 magnetization       3.5964420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.25738751
  -exchange      EXHF   =      4799.56761812
  -V(xc)+E(xc)   XCENC  =      1966.97387552
  PAW double counting   =    318843.96696399  -317966.37066494
  entropy T*S    EENTRO =        -0.03049070
  eigenvalues    EBANDS =    -10852.71049523
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04951959 eV

  energy without entropy =    -2095.01902889  energy(sigma->0) =    -2095.03427424
  exchange ACFDT corr.  =        -0.24294408  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2423
    SETDIJ:  cpu time      2.6939: real time      2.7050
    TRIAL :  cpu time     85.4897: real time     85.9396
    CORREC:  cpu time     86.6382: real time     87.1173
    CHARGE:  cpu time      0.2600: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    175.3245: real time    176.2696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8645792E-05  (-0.6827578E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9902105 magnetization       3.5964211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.25517179
  -exchange      EXHF   =      4799.56748196
  -V(xc)+E(xc)   XCENC  =      1966.97384761
  PAW double counting   =    318849.30119973  -317971.70513373
  entropy T*S    EENTRO =        -0.03053943
  eigenvalues    EBANDS =    -10852.71226356
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04952824 eV

  energy without entropy =    -2095.01898881  energy(sigma->0) =    -2095.03425852
  exchange ACFDT corr.  =        -0.24328651  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2437
    SETDIJ:  cpu time      2.6926: real time      2.7032
    TRIAL :  cpu time     85.6257: real time     86.0847
    CORREC:  cpu time     86.7047: real time     87.1704
    CHARGE:  cpu time      0.2617: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    175.5289: real time    176.4686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6733512E-05  (-0.4674050E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9902065 magnetization       3.5963876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.25098096
  -exchange      EXHF   =      4799.56745827
  -V(xc)+E(xc)   XCENC  =      1966.97381283
  PAW double counting   =    318854.04774067  -317976.45162401
  entropy T*S    EENTRO =        -0.03058280
  eigenvalues    EBANDS =    -10852.71640459
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04953497 eV

  energy without entropy =    -2095.01895217  energy(sigma->0) =    -2095.03424357
  exchange ACFDT corr.  =        -0.24356304  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      4.5771: real time      4.5991
    SETDIJ:  cpu time      3.1451: real time      3.1598
    TRIAL :  cpu time    101.4819: real time    102.0846
    CORREC:  cpu time     86.7827: real time     87.2757
    CHARGE:  cpu time      0.2586: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    196.2471: real time    197.3931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4637384E-05  (-0.3305835E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9902076 magnetization       3.5963750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.24168806
  -exchange      EXHF   =      4799.56714049
  -V(xc)+E(xc)   XCENC  =      1966.97364295
  PAW double counting   =    318856.90991600  -317979.31340368
  entropy T*S    EENTRO =        -0.03060626
  eigenvalues    EBANDS =    -10852.72556676
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04953961 eV

  energy without entropy =    -2095.01893335  energy(sigma->0) =    -2095.03423648
  exchange ACFDT corr.  =        -0.24373584  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2474
    SETDIJ:  cpu time      2.6894: real time      2.7002
    TRIAL :  cpu time     85.4661: real time     85.9395
    CORREC:  cpu time     86.5885: real time     87.0687
    CHARGE:  cpu time      0.2548: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    175.2563: real time    176.2249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323478E-05  (-0.2932217E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901999 magnetization       3.5963597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.23771012
  -exchange      EXHF   =      4799.56672420
  -V(xc)+E(xc)   XCENC  =      1966.97345859
  PAW double counting   =    318857.68558219  -317980.08911786
  entropy T*S    EENTRO =        -0.03061514
  eigenvalues    EBANDS =    -10852.72887592
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04954293 eV

  energy without entropy =    -2095.01892779  energy(sigma->0) =    -2095.03423536
  exchange ACFDT corr.  =        -0.24377598  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2441
    SETDIJ:  cpu time      2.6945: real time      2.7053
    TRIAL :  cpu time     85.5621: real time     86.0665
    CORREC:  cpu time     86.6430: real time     87.1402
    CHARGE:  cpu time      0.2491: real time      0.2503
    --------------------------------------------
      LOOP:  cpu time    175.4032: real time    176.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2927169E-05  (-0.3056245E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901632 magnetization       3.5963281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.23655919
  -exchange      EXHF   =      4799.56652925
  -V(xc)+E(xc)   XCENC  =      1966.97336727
  PAW double counting   =    318856.83600319  -317979.23945911
  entropy T*S    EENTRO =        -0.03061848
  eigenvalues    EBANDS =    -10852.72981438
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04954586 eV

  energy without entropy =    -2095.01892738  energy(sigma->0) =    -2095.03423662
  exchange ACFDT corr.  =        -0.24376581  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2442
    SETDIJ:  cpu time      2.6917: real time      2.7026
    TRIAL :  cpu time     85.4676: real time     85.9408
    CORREC:  cpu time     89.7409: real time     90.2838
    CHARGE:  cpu time      0.2547: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    178.4098: real time    179.4420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3074838E-05  (-0.3203822E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9901271 magnetization       3.5963034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.23475314
  -exchange      EXHF   =      4799.56644332
  -V(xc)+E(xc)   XCENC  =      1966.97332270
  PAW double counting   =    318854.38672499  -317976.78973954
  entropy T*S    EENTRO =        -0.03061256
  eigenvalues    EBANDS =    -10852.73193103
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04954893 eV

  energy without entropy =    -2095.01893637  energy(sigma->0) =    -2095.03424265
  exchange ACFDT corr.  =        -0.24373484  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2445
    SETDIJ:  cpu time      2.6992: real time      2.7106
    TRIAL :  cpu time     85.3610: real time     85.8116
    CORREC:  cpu time     86.5676: real time     87.0679
    CHARGE:  cpu time      0.2607: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    175.1400: real time    176.1073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3289854E-05  (-0.2976520E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9900821 magnetization       3.5962705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.23464972
  -exchange      EXHF   =      4799.56607063
  -V(xc)+E(xc)   XCENC  =      1966.97317997
  PAW double counting   =    318850.52091574  -317972.92379140
  entropy T*S    EENTRO =        -0.03060040
  eigenvalues    EBANDS =    -10852.73166712
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04955222 eV

  energy without entropy =    -2095.01895182  energy(sigma->0) =    -2095.03425202
  exchange ACFDT corr.  =        -0.24365152  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2437
    SETDIJ:  cpu time      2.6926: real time      2.7044
    TRIAL :  cpu time     85.4084: real time     85.9126
    CORREC:  cpu time     86.6196: real time     87.0947
    CHARGE:  cpu time      0.2621: real time      0.2634
    --------------------------------------------
      LOOP:  cpu time    175.2261: real time    176.2223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2998768E-05  (-0.2748707E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9900141 magnetization       3.5962134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.23287879
  -exchange      EXHF   =      4799.56555466
  -V(xc)+E(xc)   XCENC  =      1966.97296032
  PAW double counting   =    318846.37121597  -317968.77388486
  entropy T*S    EENTRO =        -0.03058543
  eigenvalues    EBANDS =    -10852.73292437
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04955522 eV

  energy without entropy =    -2095.01896979  energy(sigma->0) =    -2095.03426251
  exchange ACFDT corr.  =        -0.24358163  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2437
    SETDIJ:  cpu time      2.6975: real time      2.7096
    TRIAL :  cpu time     85.5156: real time     86.0066
    CORREC:  cpu time     86.5721: real time     87.0697
    CHARGE:  cpu time      0.2553: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    175.2946: real time    176.3003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2729812E-05  (-0.2176817E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9899730 magnetization       3.5961685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.22962283
  -exchange      EXHF   =      4799.56516901
  -V(xc)+E(xc)   XCENC  =      1966.97277585
  PAW double counting   =    318842.00729050  -317964.40935186
  entropy T*S    EENTRO =        -0.03056929
  eigenvalues    EBANDS =    -10852.73623546
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04955795 eV

  energy without entropy =    -2095.01898866  energy(sigma->0) =    -2095.03427330
  exchange ACFDT corr.  =        -0.24354181  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2448
    SETDIJ:  cpu time      2.6906: real time      2.7018
    TRIAL :  cpu time     85.4537: real time     85.9657
    CORREC:  cpu time     86.7400: real time     87.2621
    CHARGE:  cpu time      0.2629: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time    175.3974: real time    176.4488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2172354E-05  (-0.1855531E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9899556 magnetization       3.5961324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.22897267
  -exchange      EXHF   =      4799.56488712
  -V(xc)+E(xc)   XCENC  =      1966.97264069
  PAW double counting   =    318838.93418910  -317961.33592284
  entropy T*S    EENTRO =        -0.03055603
  eigenvalues    EBANDS =    -10852.73681449
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04956012 eV

  energy without entropy =    -2095.01900409  energy(sigma->0) =    -2095.03428211
  exchange ACFDT corr.  =        -0.24351258  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2439
    SETDIJ:  cpu time      2.6890: real time      2.7017
    TRIAL :  cpu time     85.5277: real time     86.0378
    CORREC:  cpu time     86.7557: real time     87.2752
    CHARGE:  cpu time      0.2556: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    175.4713: real time    176.5287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1824177E-05  (-0.1547775E-05)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9899391 magnetization       3.5960921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.22837258
  -exchange      EXHF   =      4799.56463543
  -V(xc)+E(xc)   XCENC  =      1966.97250807
  PAW double counting   =    318837.39021249  -317959.79180829
  entropy T*S    EENTRO =        -0.03054899
  eigenvalues    EBANDS =    -10852.73718329
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04956195 eV

  energy without entropy =    -2095.01901295  energy(sigma->0) =    -2095.03428745
  exchange ACFDT corr.  =        -0.24351773  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2444
    SETDIJ:  cpu time      2.6946: real time      2.7059
    TRIAL :  cpu time     85.4612: real time     85.9576
    CORREC:  cpu time     86.6688: real time     87.1907
    CHARGE:  cpu time      0.2553: real time      0.2564
    --------------------------------------------
      LOOP:  cpu time    175.3336: real time    176.3683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482834E-05  (-0.9196652E-06)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9899432 magnetization       3.5960905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.22522458
  -exchange      EXHF   =      4799.56449499
  -V(xc)+E(xc)   XCENC  =      1966.97239492
  PAW double counting   =    318837.10533257  -317959.50661162
  entropy T*S    EENTRO =        -0.03054978
  eigenvalues    EBANDS =    -10852.74040296
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04956343 eV

  energy without entropy =    -2095.01901365  energy(sigma->0) =    -2095.03428854
  exchange ACFDT corr.  =        -0.24357830  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2344: real time      0.2356
    SETDIJ:  cpu time      2.6895: real time      2.7012
    TRIAL :  cpu time     85.3678: real time     85.8635
    CORREC:  cpu time     86.7373: real time     87.2133
    EDDIAG:  cpu time     83.3917: real time     83.8373
    CHARGE:  cpu time      0.3024: real time      0.3038
    --------------------------------------------
      LOOP:  cpu time    258.7239: real time    260.1640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8907155E-06  (-0.8391903E-06)
 number of electron    1123.9999950 magnetization       4.9999984
 augmentation part      141.9899516 magnetization       3.5960853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42398.96671684
  -Hartree energ DENC   =    -27102.22463328
  -exchange      EXHF   =      4799.56453945
  -V(xc)+E(xc)   XCENC  =      1966.97238617
  PAW double counting   =    318837.84133988  -317960.24261614
  entropy T*S    EENTRO =        -0.03055166
  eigenvalues    EBANDS =    -10852.74101018
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.04956432 eV

  energy without entropy =    -2095.01901266  energy(sigma->0) =    -2095.03428849
  exchange ACFDT corr.  =        -0.24360206  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6893


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2845       2  -5.1216       3  -5.2945       4  -5.1272       5  -5.1457
       6  -5.1957       7  -5.1561       8  -5.1868       9  -5.2413      10  -5.1814
      11  -5.2171      12  -5.0988      13  -5.1862      14  -5.2538      15  -5.1281
      16  -5.2176      17 -70.7057      18 -70.8738      19 -70.7166      20 -70.7611
      21 -70.9549      22 -70.7350      23 -70.7395      24 -70.8664      25 -70.7224
      26 -70.8689      27 -70.7584      28 -70.7445      29 -70.7945      30 -70.7576
      31 -71.0014      32 -82.0111      33 -82.0819      34 -82.0532      35 -82.1093
      36 -82.0087      37 -81.9726      38 -81.9812      39 -82.0255      40 -82.1576
      41 -82.0294      42 -82.0189      43 -81.9452      44 -82.0783      45 -82.0373
      46 -82.0147      47 -81.9658      48 -82.0052      49 -82.2299      50 -81.9910
      51 -82.0310      52 -82.0369      53 -82.0132      54 -81.9574      55 -81.9681
      56 -82.0429      57 -82.0129      58 -82.1083      59 -81.9636      60 -82.0215
      61 -81.9869      62 -82.0458      63 -82.0006      64 -81.9110      65 -81.6782
      66 -81.7617      67 -81.6321      68 -81.6305      69 -81.8676      70 -81.6329
      71 -81.6292      72 -81.7636      73 -81.5901      74 -82.0716      75 -81.6322
      76 -81.6481      77 -81.6819      78 -81.6568      79 -81.8670      80 -63.5119
      81 -63.5393      82 -63.4362      83 -63.4061      84 -63.8257      85 -63.4655
      86 -63.5022      87 -63.3938      88 -63.4427      89 -63.5177      90 -63.4529
      91 -63.5844      92 -63.4891      93 -63.3985      94 -63.4625      95 -63.4505
      96 -64.4191      97 -64.3972      98 -64.3254      99 -64.2655     100 -64.2666
     101 -64.3949     102 -64.2424     103 -64.2508     104 -64.3461     105 -64.2427
     106 -64.5668     107 -64.2352     108 -64.2756     109 -64.2919     110 -64.2944
     111 -64.3808     112 -63.3646     113 -64.0595     114 -63.3260     115 -63.4446
     116 -63.5033     117 -63.3729     118 -63.3375     119 -63.3291     120 -63.3603
     121 -63.4405     122 -63.4135     123 -63.3491     124 -63.3951     125 -63.3339
     126 -63.5042     127 -63.3335     128 -64.3213     129 -64.2266     130 -64.2170
     131 -64.1852     132 -64.1322     133 -64.2706     134 -64.1452     135 -64.1185
     136 -64.2171     137 -64.0914     138 -64.5134     139 -64.1580     140 -64.1566
     141 -64.1550     142 -64.2132     143 -64.2786     144 -63.9263     145 -63.1026
     146 -63.3389     147 -63.0831     148 -63.0994     149 -63.4878     150 -63.1196
     151 -63.1186     152 -63.3243     153 -63.0658     154 -63.4500     155 -63.0992
     156 -63.1234     157 -63.2587     158 -63.1123     159 -63.5124     160 -64.1662
     161 -64.3715     162 -64.1716     163 -64.2003     164 -64.1684     165 -64.1408
     166 -64.1220     167 -64.1480     168 -64.2500     169 -64.1703     170 -64.1982
     171 -64.0921     172 -64.2311     173 -64.1600     174 -64.1720     175 -64.1169
     176 -63.3167     177 -63.0481     178 -64.2540     179 -63.0963     180 -63.1014
     181 -63.1998     182 -63.1084     183 -63.5206     184 -63.3257     185 -63.1317
     186 -63.3244     187 -63.0682     188 -63.0747     189 -63.5035     190 -63.0972
     191 -63.1304     192 -64.2985     193 -64.2456     194 -64.3323     195 -64.2334
     196 -64.2225     197 -64.2160     198 -64.2625     199 -64.2191     200 -64.2612
     201 -64.4739     202 -64.1996     203 -64.2416     204 -64.2633     205 -64.2881
     206 -64.1851     207 -64.2171     208 -42.7057



 E-fermi :  -1.6653     XC(G=0):  -6.3553     alpha+bet : -9.1563

 Fermi energy:        -1.5986475584

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8108      1.00000
      2     -23.7176      1.00000
      3     -23.6991      1.00000
      4     -23.6767      1.00000
      5     -23.6323      1.00000
      6     -23.5605      1.00000
      7     -23.5437      1.00000
      8     -23.5214      1.00000
      9     -23.4177      1.00000
     10     -23.3454      1.00000
     11     -23.3236      1.00000
     12     -23.3177      1.00000
     13     -23.2844      1.00000
     14     -23.2598      1.00000
     15     -23.2402      1.00000
     16     -23.2198      1.00000
     17     -23.0925      1.00000
     18     -23.0411      1.00000
     19     -23.0266      1.00000
     20     -23.0136      1.00000
     21     -23.0111      1.00000
     22     -22.9891      1.00000
     23     -22.9621      1.00000
     24     -22.9519      1.00000
     25     -22.9397      1.00000
     26     -22.9344      1.00000
     27     -22.9278      1.00000
     28     -22.9017      1.00000
     29     -22.6718      1.00000
     30     -22.5894      1.00000
     31     -22.5743      1.00000
     32     -22.5367      1.00000
     33     -22.4565      1.00000
     34     -22.3952      1.00000
     35     -22.3813      1.00000
     36     -22.3669      1.00000
     37     -22.3386      1.00000
     38     -22.3242      1.00000
     39     -22.3122      1.00000
     40     -22.2979      1.00000
     41     -22.2917      1.00000
     42     -22.2804      1.00000
     43     -22.2713      1.00000
     44     -22.2601      1.00000
     45     -21.9912      1.00000
     46     -21.9254      1.00000
     47     -21.8824      1.00000
     48     -21.8796      1.00000
     49     -21.8699      1.00000
     50     -21.8476      1.00000
     51     -21.8412      1.00000
     52     -21.8266      1.00000
     53     -21.8196      1.00000
     54     -21.8088      1.00000
     55     -21.8083      1.00000
     56     -21.8037      1.00000
     57     -21.7961      1.00000
     58     -21.7951      1.00000
     59     -21.7926      1.00000
     60     -21.7765      1.00000
     61     -21.7680      1.00000
     62     -21.7667      1.00000
     63     -21.7628      1.00000
     64     -21.7584      1.00000
     65     -21.7520      1.00000
     66     -21.6856      1.00000
     67     -21.6002      1.00000
     68     -21.5782      1.00000
     69     -21.5236      1.00000
     70     -21.5060      1.00000
     71     -21.5037      1.00000
     72     -21.4701      1.00000
     73     -21.4520      1.00000
     74     -21.4344      1.00000
     75     -21.4177      1.00000
     76     -21.4088      1.00000
     77     -21.3851      1.00000
     78     -21.3777      1.00000
     79     -21.3620      1.00000
     80     -21.3445      1.00000
     81     -21.3401      1.00000
     82     -21.3248      1.00000
     83     -21.2956      1.00000
     84     -21.2764      1.00000
     85     -21.2355      1.00000
     86     -21.1952      1.00000
     87     -21.1823      1.00000
     88     -21.1330      1.00000
     89     -21.1284      1.00000
     90     -21.1033      1.00000
     91     -21.0881      1.00000
     92     -21.0714      1.00000
     93     -21.0638      1.00000
     94     -21.0568      1.00000
     95     -21.0389      1.00000
     96     -21.0255      1.00000
     97     -21.0209      1.00000
     98     -21.0088      1.00000
     99     -21.0048      1.00000
    100     -20.9904      1.00000
    101     -20.9898      1.00000
    102     -20.9782      1.00000
    103     -20.9628      1.00000
    104     -20.9583      1.00000
    105     -20.9465      1.00000
    106     -20.9453      1.00000
    107     -20.9341      1.00000
    108     -20.9231      1.00000
    109     -20.9163      1.00000
    110     -20.9070      1.00000
    111     -20.9048      1.00000
    112     -20.9040      1.00000
    113     -20.8874      1.00000
    114     -20.8763      1.00000
    115     -20.8698      1.00000
    116     -20.8630      1.00000
    117     -20.8427      1.00000
    118     -20.7324      1.00000
    119     -20.7220      1.00000
    120     -20.7071      1.00000
    121     -20.7002      1.00000
    122     -20.6896      1.00000
    123     -20.6589      1.00000
    124     -20.5309      1.00000
    125     -20.5209      1.00000
    126     -20.5176      1.00000
    127     -20.5136      1.00000
    128     -20.4767      1.00000
    129     -13.5725      1.00000
    130     -13.5601      1.00000
    131     -13.5476      1.00000
    132     -13.5351      1.00000
    133     -13.5344      1.00000
    134     -13.5177      1.00000
    135     -13.5153      1.00000
    136     -13.5060      1.00000
    137     -13.4983      1.00000
    138     -13.4980      1.00000
    139     -13.4932      1.00000
    140     -13.4908      1.00000
    141     -13.4758      1.00000
    142     -13.4679      1.00000
    143     -13.4665      1.00000
    144     -13.4659      1.00000
    145     -13.4650      1.00000
    146     -13.4648      1.00000
    147     -13.4626      1.00000
    148     -13.4479      1.00000
    149     -13.4453      1.00000
    150     -13.4435      1.00000
    151     -13.4393      1.00000
    152     -13.4361      1.00000
    153     -13.4353      1.00000
    154     -13.4254      1.00000
    155     -13.4252      1.00000
    156     -13.4243      1.00000
    157     -13.4109      1.00000
    158     -13.4084      1.00000
    159     -13.4072      1.00000
    160     -13.4027      1.00000
    161     -13.4013      1.00000
    162     -13.3984      1.00000
    163     -13.3937      1.00000
    164     -13.3880      1.00000
    165     -13.3866      1.00000
    166     -13.3848      1.00000
    167     -13.3832      1.00000
    168     -13.3779      1.00000
    169     -13.3753      1.00000
    170     -13.3582      1.00000
    171     -13.3533      1.00000
    172     -13.3498      1.00000
    173     -13.3357      1.00000
    174     -13.3336      1.00000
    175     -13.3252      1.00000
    176     -13.3030      1.00000
    177     -11.5720      1.00000
    178     -11.4608      1.00000
    179     -11.4057      1.00000
    180     -11.3333      1.00000
    181     -10.9941      1.00000
    182     -10.9172      1.00000
    183     -10.8798      1.00000
    184     -10.8370      1.00000
    185     -10.7926      1.00000
    186     -10.7845      1.00000
    187     -10.7351      1.00000
    188     -10.6896      1.00000
    189     -10.6716      1.00000
    190     -10.6312      1.00000
    191     -10.5931      1.00000
    192     -10.5167      1.00000
    193     -10.2492      1.00000
    194     -10.1725      1.00000
    195     -10.1149      1.00000
    196     -10.0927      1.00000
    197     -10.0631      1.00000
    198      -9.9916      1.00000
    199      -9.9803      1.00000
    200      -9.9632      1.00000
    201      -9.9058      1.00000
    202      -9.8310      1.00000
    203      -9.7943      1.00000
    204      -9.7477      1.00000
    205      -9.5349      1.00000
    206      -9.4956      1.00000
    207      -9.3234      1.00000
    208      -9.2483      1.00000
    209      -9.0635      1.00000
    210      -9.0283      1.00000
    211      -8.9896      1.00000
    212      -8.9204      1.00000
    213      -8.8828      1.00000
    214      -8.8672      1.00000
    215      -8.8490      1.00000
    216      -8.8299      1.00000
    217      -8.8124      1.00000
    218      -8.7796      1.00000
    219      -8.7620      1.00000
    220      -8.7393      1.00000
    221      -8.6375      1.00000
    222      -8.5866      1.00000
    223      -8.4438      1.00000
    224      -8.4068      1.00000
    225      -8.3662      1.00000
    226      -8.1903      1.00000
    227      -8.1826      1.00000
    228      -8.1045      1.00000
    229      -8.0267      1.00000
    230      -7.9965      1.00000
    231      -7.9859      1.00000
    232      -7.9695      1.00000
    233      -7.9586      1.00000
    234      -7.9427      1.00000
    235      -7.9285      1.00000
    236      -7.9219      1.00000
    237      -7.9074      1.00000
    238      -7.8766      1.00000
    239      -7.8491      1.00000
    240      -7.8344      1.00000
    241      -7.8086      1.00000
    242      -7.7945      1.00000
    243      -7.7645      1.00000
    244      -7.7407      1.00000
    245      -7.7165      1.00000
    246      -7.6994      1.00000
    247      -7.6668      1.00000
    248      -7.6423      1.00000
    249      -7.5930      1.00000
    250      -7.5610      1.00000
    251      -7.5453      1.00000
    252      -7.5236      1.00000
    253      -7.4906      1.00000
    254      -7.4702      1.00000
    255      -7.4697      1.00000
    256      -7.4392      1.00000
    257      -7.4030      1.00000
    258      -7.3754      1.00000
    259      -7.3448      1.00000
    260      -7.3331      1.00000
    261      -7.2940      1.00000
    262      -6.9034      1.00000
    263      -6.8663      1.00000
    264      -6.8377      1.00000
    265      -6.8018      1.00000
    266      -6.7936      1.00000
    267      -6.7786      1.00000
    268      -6.7676      1.00000
    269      -6.7422      1.00000
    270      -6.7362      1.00000
    271      -6.7204      1.00000
    272      -6.7016      1.00000
    273      -6.6689      1.00000
    274      -6.6551      1.00000
    275      -6.6264      1.00000
    276      -6.6021      1.00000
    277      -6.5822      1.00000
    278      -6.5563      1.00000
    279      -6.5444      1.00000
    280      -6.5246      1.00000
    281      -6.5067      1.00000
    282      -6.4789      1.00000
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    768      12.6256      0.00000
 Fermi energy:        -1.6652647602

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7115      1.00000
      3     -23.6940      1.00000
      4     -23.6732      1.00000
      5     -23.6320      1.00000
      6     -23.5539      1.00000
      7     -23.5426      1.00000
      8     -23.5201      1.00000
      9     -23.4233      1.00000
     10     -23.3375      1.00000
     11     -23.3155      1.00000
     12     -23.3088      1.00000
     13     -23.2769      1.00000
     14     -23.2532      1.00000
     15     -23.2348      1.00000
     16     -23.2180      1.00000
     17     -23.0898      1.00000
     18     -23.0463      1.00000
     19     -23.0204      1.00000
     20     -23.0071      1.00000
     21     -23.0059      1.00000
     22     -22.9839      1.00000
     23     -22.9570      1.00000
     24     -22.9504      1.00000
     25     -22.9327      1.00000
     26     -22.9305      1.00000
     27     -22.9255      1.00000
     28     -22.9009      1.00000
     29     -22.6672      1.00000
     30     -22.5787      1.00000
     31     -22.5610      1.00000
     32     -22.5303      1.00000
     33     -22.4547      1.00000
     34     -22.3948      1.00000
     35     -22.3740      1.00000
     36     -22.3643      1.00000
     37     -22.3316      1.00000
     38     -22.3182      1.00000
     39     -22.3085      1.00000
     40     -22.2932      1.00000
     41     -22.2835      1.00000
     42     -22.2738      1.00000
     43     -22.2665      1.00000
     44     -22.2578      1.00000
     45     -22.0005      1.00000
     46     -21.9345      1.00000
     47     -21.8828      1.00000
     48     -21.8784      1.00000
     49     -21.8629      1.00000
     50     -21.8430      1.00000
     51     -21.8377      1.00000
     52     -21.8254      1.00000
     53     -21.8164      1.00000
     54     -21.8062      1.00000
     55     -21.8047      1.00000
     56     -21.7928      1.00000
     57     -21.7923      1.00000
     58     -21.7908      1.00000
     59     -21.7754      1.00000
     60     -21.7687      1.00000
     61     -21.7674      1.00000
     62     -21.7650      1.00000
     63     -21.7606      1.00000
     64     -21.7558      1.00000
     65     -21.7521      1.00000
     66     -21.6338      1.00000
     67     -21.5594      1.00000
     68     -21.5450      1.00000
     69     -21.4916      1.00000
     70     -21.4587      1.00000
     71     -21.4484      1.00000
     72     -21.4273      1.00000
     73     -21.4195      1.00000
     74     -21.3960      1.00000
     75     -21.3795      1.00000
     76     -21.3752      1.00000
     77     -21.3528      1.00000
     78     -21.3392      1.00000
     79     -21.3311      1.00000
     80     -21.3156      1.00000
     81     -21.3024      1.00000
     82     -21.2826      1.00000
     83     -21.2146      1.00000
     84     -21.1991      1.00000
     85     -21.1672      1.00000
     86     -21.1423      1.00000
     87     -21.1279      1.00000
     88     -21.1087      1.00000
     89     -21.1026      1.00000
     90     -21.0901      1.00000
     91     -21.0715      1.00000
     92     -21.0542      1.00000
     93     -21.0384      1.00000
     94     -21.0343      1.00000
     95     -21.0281      1.00000
     96     -21.0110      1.00000
     97     -21.0009      1.00000
     98     -20.9986      1.00000
     99     -20.9858      1.00000
    100     -20.9838      1.00000
    101     -20.9746      1.00000
    102     -20.9563      1.00000
    103     -20.9518      1.00000
    104     -20.9466      1.00000
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    698      11.0635      0.00000
    699      11.1420      0.00000
    700      11.1829      0.00000
    701      11.1881      0.00000
    702      11.2073      0.00000
    703      11.2184      0.00000
    704      11.2335      0.00000
    705      11.2397      0.00000
    706      11.2594      0.00000
    707      11.2763      0.00000
    708      11.3142      0.00000
    709      11.3517      0.00000
    710      11.3880      0.00000
    711      11.4042      0.00000
    712      11.4209      0.00000
    713      11.4291      0.00000
    714      11.4419      0.00000
    715      11.4767      0.00000
    716      11.4918      0.00000
    717      11.5169      0.00000
    718      11.5211      0.00000
    719      11.5372      0.00000
    720      11.5422      0.00000
    721      11.5523      0.00000
    722      11.6137      0.00000
    723      11.6222      0.00000
    724      11.6494      0.00000
    725      11.6615      0.00000
    726      11.6751      0.00000
    727      11.6914      0.00000
    728      11.7005      0.00000
    729      11.7655      0.00000
    730      11.7797      0.00000
    731      11.8311      0.00000
    732      11.8348      0.00000
    733      11.8624      0.00000
    734      11.8732      0.00000
    735      11.8819      0.00000
    736      11.8953      0.00000
    737      11.9001      0.00000
    738      11.9197      0.00000
    739      11.9356      0.00000
    740      11.9528      0.00000
    741      11.9808      0.00000
    742      11.9847      0.00000
    743      11.9995      0.00000
    744      12.0085      0.00000
    745      12.0491      0.00000
    746      12.0634      0.00000
    747      12.0689      0.00000
    748      12.0919      0.00000
    749      12.1110      0.00000
    750      12.1286      0.00000
    751      12.1472      0.00000
    752      12.1625      0.00000
    753      12.1731      0.00000
    754      12.1949      0.00000
    755      12.2035      0.00000
    756      12.2175      0.00000
    757      12.2475      0.00000
    758      12.2622      0.00000
    759      12.3007      0.00000
    760      12.3237      0.00000
    761      12.3463      0.00000
    762      12.3474      0.00000
    763      12.3616      0.00000
    764      12.4324      0.00000
    765      12.4774      0.00000
    766      12.5132      0.00000
    767      12.5308      0.00000
    768      12.5958      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.297  -0.002  -0.014 -13.326  -0.002  -0.012   0.000   0.000
 -0.002 -14.315  -0.004  -0.002 -13.342  -0.003  -0.001   0.002
 -0.014  -0.004 -14.322  -0.012  -0.003 -13.348   0.001  -0.001
-13.326  -0.002  -0.012 -12.419  -0.002  -0.011   0.000   0.000
 -0.002 -13.342  -0.003  -0.002 -12.434  -0.003  -0.001   0.002
 -0.012  -0.003 -13.348  -0.011  -0.003 -12.440   0.001  -0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.001   0.000   0.002  -0.001  -3.606  13.709
 -0.002   0.000   0.001  -0.002   0.000   0.000   0.003  -0.007
  0.004  -0.001   0.000   0.003  -0.001   0.000   0.001  -0.001
 -0.000   0.004   0.002  -0.000   0.004   0.002   0.001  -0.002
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001  -0.002
  0.001   0.001  -0.002   0.001   0.001  -0.002   0.002  -0.006
 pseudopotential strength for first ion, spin component:           2
-14.297  -0.002  -0.014 -13.326  -0.002  -0.012   0.000   0.000
 -0.002 -14.315  -0.004  -0.002 -13.342  -0.003  -0.001   0.002
 -0.014  -0.004 -14.322  -0.012  -0.003 -13.348   0.001  -0.001
-13.326  -0.002  -0.012 -12.419  -0.002  -0.011   0.000   0.000
 -0.002 -13.342  -0.003  -0.002 -12.434  -0.003  -0.001   0.002
 -0.012  -0.003 -13.348  -0.011  -0.003 -12.439   0.001  -0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.001   0.000   0.002  -0.001  -3.606  13.709
 -0.002   0.000   0.001  -0.002   0.000   0.000   0.003  -0.007
  0.004  -0.001   0.000   0.003  -0.001   0.000   0.001  -0.001
 -0.000   0.004   0.002  -0.000   0.004   0.002   0.001  -0.002
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001  -0.002
  0.001   0.001  -0.002   0.001   0.001  -0.002   0.002  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.788   0.068  -0.140  -0.798  -0.073   0.128   0.036   0.001   0.010   0.002   0.015  -0.004  -0.012
  0.068   2.593  -0.019  -0.073  -0.618   0.014  -0.058   0.001  -0.005   0.028  -0.015  -0.001  -0.011
 -0.140  -0.019   2.486   0.128   0.014  -0.515   0.034  -0.000  -0.012  -0.004  -0.011  -0.026   0.007
 -0.798  -0.073   0.128   0.816   0.077  -0.115  -0.037  -0.002  -0.008  -0.004  -0.014   0.004   0.011
 -0.073  -0.618   0.014   0.077   0.653  -0.009   0.065   0.003   0.004  -0.026   0.012   0.001   0.010
  0.128   0.014  -0.515  -0.115  -0.009   0.556  -0.037  -0.002   0.011   0.003   0.009   0.021  -0.005
  0.036  -0.058   0.034  -0.037   0.065  -0.037   0.233   0.012  -0.009   0.007  -0.001  -0.001  -0.011
  0.001   0.001  -0.000  -0.002   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.012  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.002   0.028  -0.004  -0.004  -0.026   0.003   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.015  -0.015  -0.011  -0.014   0.012   0.009  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.026   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.012  -0.011   0.007   0.011   0.010  -0.005  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.003   0.001  -0.004  -0.003  -0.001   0.003   0.000   0.000   0.001   0.000  -0.000  -0.001
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.003  -0.001   0.004   0.003   0.001  -0.003  -0.000  -0.000  -0.001  -0.000   0.000   0.001
 -0.003  -0.002   0.000   0.003   0.002  -0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.003   0.001  -0.000  -0.003  -0.001   0.000   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.035   0.032   6.101
    3        0.034   6.036   0.032   6.102
    4        0.034   6.036   0.032   6.101
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.035   0.032   6.101
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.032   6.032   0.031   6.095
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.096
   17        0.425   0.471   0.000   0.896
   18        0.423   0.467   0.000   0.890
   19        0.422   0.466   0.000   0.888
   20        0.423   0.468   0.000   0.891
   21        0.423   0.468   0.000   0.891
   22        0.423   0.467   0.000   0.890
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.467   0.000   0.889
   26        0.423   0.469   0.000   0.892
   27        0.423   0.468   0.000   0.891
   28        0.422   0.467   0.000   0.889
   29        0.423   0.468   0.000   0.892
   30        0.422   0.465   0.000   0.887
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.664   1.027   0.000   1.691
   34        0.664   1.024   0.000   1.688
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.664   1.025   0.000   1.689
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.665   1.029   0.000   1.694
   41        0.664   1.026   0.000   1.690
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.691
   44        0.667   1.031   0.000   1.698
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.667   1.033   0.000   1.700
   49        0.668   1.031   0.000   1.700
   50        0.666   1.027   0.000   1.692
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.693
   56        0.666   1.028   0.000   1.694
   57        0.665   1.026   0.000   1.691
   58        0.666   1.027   0.000   1.693
   59        0.666   1.027   0.000   1.693
   60        0.665   1.026   0.000   1.691
   61        0.665   1.027   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.665   1.026   0.000   1.692
   64        0.669   1.030   0.000   1.698
   65        0.668   1.028   0.000   1.696
   66        0.667   1.027   0.000   1.694
   67        0.667   1.025   0.000   1.692
   68        0.667   1.025   0.000   1.691
   69        0.666   1.026   0.000   1.693
   70        0.666   1.025   0.000   1.692
   71        0.667   1.027   0.000   1.693
   72        0.667   1.027   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.669   1.031   0.000   1.699
   75        0.667   1.025   0.000   1.692
   76        0.666   1.025   0.000   1.691
   77        0.667   1.027   0.000   1.694
   78        0.667   1.027   0.000   1.695
   79        0.667   1.027   0.000   1.694
   80        1.558   3.702   0.000   5.260
   81        1.557   3.697   0.000   5.254
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.562   3.642   0.000   5.204
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.255
   89        1.557   3.698   0.000   5.255
   90        1.557   3.698   0.000   5.255
   91        1.556   3.696   0.000   5.252
   92        1.557   3.697   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.557   3.698   0.000   5.255
   95        1.557   3.699   0.000   5.256
   96        1.558   3.735   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.730   0.000   5.288
   99        1.557   3.729   0.000   5.286
  100        1.557   3.730   0.000   5.287
  101        1.557   3.730   0.000   5.287
  102        1.557   3.730   0.000   5.287
  103        1.557   3.731   0.000   5.289
  104        1.557   3.731   0.000   5.288
  105        1.557   3.731   0.000   5.288
  106        1.558   3.726   0.000   5.285
  107        1.557   3.731   0.000   5.289
  108        1.557   3.730   0.000   5.287
  109        1.557   3.731   0.000   5.288
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.264
  113        1.564   3.627   0.000   5.191
  114        1.557   3.702   0.000   5.259
  115        1.558   3.699   0.000   5.256
  116        1.558   3.698   0.000   5.256
  117        1.558   3.703   0.000   5.261
  118        1.558   3.701   0.000   5.259
  119        1.558   3.703   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.558   3.699   0.000   5.256
  122        1.558   3.704   0.000   5.261
  123        1.558   3.703   0.000   5.261
  124        1.557   3.702   0.000   5.259
  125        1.558   3.703   0.000   5.260
  126        1.558   3.698   0.000   5.256
  127        1.557   3.702   0.000   5.260
  128        1.556   3.745   0.000   5.301
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.748   0.000   5.304
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.556   3.747   0.000   5.302
  135        1.556   3.748   0.000   5.304
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.305
  138        1.556   3.747   0.000   5.304
  139        1.556   3.747   0.000   5.303
  140        1.556   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.556   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.567   3.614   0.000   5.181
  145        1.560   3.690   0.000   5.250
  146        1.560   3.678   0.000   5.238
  147        1.559   3.685   0.000   5.244
  148        1.559   3.685   0.000   5.244
  149        1.562   3.672   0.000   5.234
  150        1.559   3.684   0.000   5.243
  151        1.560   3.683   0.000   5.243
  152        1.560   3.678   0.000   5.238
  153        1.559   3.684   0.000   5.243
  154        1.561   3.682   0.000   5.243
  155        1.559   3.685   0.000   5.245
  156        1.559   3.683   0.000   5.242
  157        1.560   3.675   0.000   5.235
  158        1.559   3.685   0.000   5.244
  159        1.561   3.671   0.000   5.232
  160        1.562   3.725   0.000   5.286
  161        1.562   3.717   0.000   5.279
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.284
  164        1.561   3.723   0.000   5.284
  165        1.561   3.724   0.000   5.285
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.286
  171        1.561   3.724   0.000   5.285
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.561   3.685   0.000   5.245
  177        1.559   3.691   0.000   5.250
  178        1.569   3.599   0.000   5.169
  179        1.559   3.691   0.000   5.251
  180        1.560   3.690   0.000   5.250
  181        1.560   3.682   0.000   5.242
  182        1.560   3.692   0.000   5.252
  183        1.562   3.676   0.000   5.238
  184        1.560   3.694   0.000   5.254
  185        1.560   3.693   0.000   5.253
  186        1.561   3.683   0.000   5.244
  187        1.559   3.692   0.000   5.251
  188        1.559   3.692   0.000   5.251
  189        1.561   3.676   0.000   5.237
  190        1.560   3.690   0.000   5.250
  191        1.560   3.689   0.000   5.248
  192        1.559   3.733   0.000   5.292
  193        1.559   3.731   0.000   5.291
  194        1.559   3.731   0.000   5.289
  195        1.559   3.732   0.000   5.291
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.291
  198        1.560   3.733   0.000   5.293
  199        1.559   3.734   0.000   5.293
  200        1.560   3.734   0.000   5.294
  201        1.560   3.734   0.000   5.294
  202        1.559   3.732   0.000   5.291
  203        1.560   3.733   0.000   5.292
  204        1.560   3.732   0.000   5.292
  205        1.561   3.738   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.450   0.686   5.754   6.891
--------------------------------------------------
tot        238.796 628.485   6.255 873.536



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.001   0.000  -0.001
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.001  -0.001   0.000  -0.002
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.001
   24       -0.000  -0.001   0.000  -0.001
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.001
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.001
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.007   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.002   0.005   0.000   0.008
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.001   0.000  -0.002
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.002   0.000  -0.003
   70       -0.000  -0.000   0.000  -0.001
   71        0.000   0.001   0.000   0.001
   72       -0.000  -0.001   0.000  -0.002
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.001
   77        0.000   0.001   0.000   0.002
   78        0.000   0.000   0.000   0.000
   79       -0.001  -0.002   0.000  -0.003
   80       -0.000  -0.003   0.000  -0.003
   81        0.000   0.004   0.000   0.004
   82        0.000   0.002   0.000   0.002
   83       -0.000  -0.001   0.000  -0.001
   84        0.009   0.107   0.000   0.116
   85        0.000   0.002   0.000   0.002
   86        0.000   0.003   0.000   0.003
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.002   0.000   0.002
   89       -0.000  -0.004   0.000  -0.004
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.004   0.000   0.004
   92        0.000   0.003   0.000   0.004
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.002   0.000  -0.002
   95        0.000   0.002   0.000   0.002
   96        0.000  -0.003   0.000  -0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.002   0.000   0.002
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.004   0.000   0.004
  102        0.000   0.001   0.000   0.001
  103       -0.000  -0.001   0.000  -0.001
  104        0.000   0.002   0.000   0.002
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.006   0.000  -0.006
  107        0.000   0.000   0.000   0.000
  108        0.000   0.001   0.000   0.001
  109       -0.000  -0.002   0.000  -0.002
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.004   0.000   0.004
  112        0.000   0.000   0.000   0.000
  113        0.008   0.048   0.000   0.056
  114        0.000   0.002   0.000   0.002
  115        0.000   0.009   0.000   0.009
  116        0.000   0.013   0.000   0.013
  117        0.000   0.001   0.000   0.001
  118       -0.000  -0.006   0.000  -0.006
  119        0.000   0.003   0.000   0.003
  120        0.000   0.001   0.000   0.001
  121        0.000   0.010   0.000   0.010
  122        0.000   0.001   0.000   0.001
  123       -0.000  -0.001   0.000  -0.001
  124       -0.000  -0.001   0.000  -0.001
  125        0.000   0.003   0.000   0.003
  126        0.000   0.012   0.000   0.012
  127        0.000   0.001   0.000   0.001
  128       -0.000  -0.002   0.000  -0.002
  129        0.000   0.001   0.000   0.001
  130        0.000   0.003   0.000   0.003
  131       -0.000  -0.001   0.000  -0.001
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.003   0.000   0.003
  134        0.000   0.001   0.000   0.001
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.002   0.000   0.002
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.013   0.000  -0.013
  139        0.000   0.001   0.000   0.001
  140        0.000   0.001   0.000   0.001
  141       -0.000  -0.002   0.000  -0.002
  142        0.000   0.001   0.000   0.001
  143        0.000   0.004   0.000   0.004
  144        0.007   0.069   0.000   0.076
  145        0.000   0.003   0.000   0.003
  146        0.001   0.026   0.000   0.026
  147        0.000   0.003   0.000   0.003
  148        0.000   0.002   0.000   0.002
  149        0.001   0.043   0.000   0.044
  150        0.000   0.008   0.000   0.008
  151       -0.000  -0.010   0.000  -0.010
  152        0.001   0.024   0.000   0.025
  153        0.000   0.004   0.000   0.004
  154       -0.000  -0.012   0.000  -0.012
  155        0.000   0.004   0.000   0.004
  156        0.000   0.008   0.000   0.008
  157       -0.001  -0.028   0.000  -0.029
  158        0.000   0.001   0.000   0.002
  159        0.001   0.044   0.000   0.045
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.010   0.000  -0.010
  162        0.000   0.000   0.000   0.000
  163        0.000   0.001   0.000   0.001
  164        0.000   0.002   0.000   0.002
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.001   0.000  -0.001
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.001   0.000   0.001
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.002   0.000  -0.002
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.002   0.000   0.002
  175       -0.000   0.000   0.000   0.000
  176        0.001   0.026   0.000   0.026
  177        0.000   0.005   0.000   0.005
  178        0.007   0.000   0.000   0.007
  179        0.000   0.004   0.000   0.004
  180        0.000   0.008   0.000   0.008
  181       -0.001  -0.027   0.000  -0.027
  182        0.000   0.002   0.000   0.002
  183        0.001   0.050   0.000   0.052
  184        0.000   0.001   0.000   0.001
  185        0.000   0.003   0.000   0.003
  186        0.001   0.029   0.000   0.030
  187        0.000   0.003   0.000   0.003
  188        0.000   0.002   0.000   0.002
  189        0.001   0.043   0.000   0.044
  190        0.000   0.009   0.000   0.009
  191       -0.000  -0.011   0.000  -0.012
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.002   0.000   0.002
  194        0.000   0.001   0.000   0.001
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.001   0.000   0.001
  198        0.000   0.002   0.000   0.002
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.001   0.000   0.001
  201       -0.000  -0.005   0.000  -0.005
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.002   0.000   0.002
  204        0.000   0.003   0.000   0.003
  205        0.000   0.002   0.000   0.002
  206       -0.000  -0.001   0.000  -0.001
  207        0.000   0.001   0.000   0.001
  208        0.012   0.067   4.129   4.209
--------------------------------------------------
tot          0.058   0.631   4.129   4.818

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    178.9034: real time    180.3085
    FORNL :  cpu time      0.6925: real time      0.6966
    STRESS:  cpu time      2.1133: real time      2.1234
    FORCOR:  cpu time      0.2137: real time      0.2147
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14531.50587-13316.07586-14552.04588   320.65589  -211.07282   892.96912
  Hartree  8683.79437  9763.15649  8655.27227   200.58696  -166.82223   712.20052
  E(xc)   -3261.01582 -3256.92052 -3259.82815    -0.99734    -0.05332     0.27411
  Local   -9994.35279-12270.66780 -9922.81426  -516.20207   385.24798 -1602.73342
  n-local  -529.85589  -582.06487  -550.59663    13.26371     0.33769    -3.05270
  augment   651.40560   658.21398   653.47656    -3.98108    -0.32529    -0.69698
  Kinetic 19617.95598 19632.46676 19620.39735   -11.53254     3.39364    -1.20014
  Fock    -3082.43953 -3079.22532 -3082.10667     0.47366    -0.74930     0.72523
  -------------------------------------------------------------------------------------
  Total     -48.79358   -53.89677   -41.02504     2.26718     9.95635    -1.51426
  in kB     -25.79427   -28.49203   -21.68751     1.19852     5.26333    -0.80050
  external pressure =      -25.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.395E+01 -.241E+02 0.290E+02   -.421E+01 0.240E+02 -.285E+02   0.201E+00 0.102E+00 -.378E+00
   0.182E+01 -.701E+01 0.185E+02   -.220E+01 0.675E+01 -.180E+02   0.272E+00 0.203E+00 -.360E+00
   -.967E+01 0.186E+02 0.335E+02   0.962E+01 -.190E+02 -.330E+02   0.909E-01 0.296E+00 -.398E+00
   0.369E+01 -.783E+01 0.284E+02   -.405E+01 0.745E+01 -.279E+02   0.247E+00 0.270E+00 -.377E+00
   0.550E+01 -.654E+01 0.298E+02   -.583E+01 0.628E+01 -.293E+02   0.231E+00 0.191E+00 -.404E+00
   0.600E+01 -.426E+01 0.236E+02   -.630E+01 0.418E+01 -.231E+02   0.215E+00 0.933E-01 -.377E+00
   0.772E+01 -.279E+01 0.270E+02   -.825E+01 0.244E+01 -.266E+02   0.356E+00 0.244E+00 -.341E+00
   0.569E+01 -.582E+01 0.270E+02   -.588E+01 0.539E+01 -.266E+02   0.163E+00 0.285E+00 -.356E+00
   -.163E+00 0.218E+01 -.240E+02   0.380E+00 -.194E+01 0.234E+02   -.168E+00 -.190E+00 0.389E+00
   -.654E+00 0.719E+01 -.281E+02   0.904E+00 -.691E+01 0.277E+02   -.185E+00 -.201E+00 0.332E+00
   -.530E+01 0.108E+02 -.232E+02   0.549E+01 -.107E+02 0.225E+02   -.149E+00 -.128E+00 0.486E+00
   -.271E+01 0.619E+01 -.271E+02   0.303E+01 -.593E+01 0.266E+02   -.238E+00 -.201E+00 0.363E+00
   -.862E+01 0.126E+01 -.225E+02   0.904E+01 -.942E+00 0.220E+02   -.295E+00 -.228E+00 0.361E+00
   -.156E+02 0.118E+02 -.544E+02   0.158E+02 -.115E+02 0.540E+02   -.196E+00 -.237E+00 0.343E+00
   -.336E+01 0.847E+01 -.267E+02   0.375E+01 -.815E+01 0.262E+02   -.276E+00 -.234E+00 0.399E+00
   -.622E+01 0.194E+01 -.273E+02   0.654E+01 -.183E+01 0.268E+02   -.226E+00 -.111E+00 0.358E+00
   -.143E+02 -.371E+01 -.579E+01   0.133E+02 0.341E+01 0.499E+01   0.895E+00 0.324E+00 0.751E+00
   -.121E+02 -.700E+01 -.572E+01   0.115E+02 0.630E+01 0.505E+01   0.616E+00 0.729E+00 0.694E+00
   -.121E+02 -.747E+01 -.636E+01   0.114E+02 0.675E+01 0.554E+01   0.721E+00 0.750E+00 0.769E+00
   -.109E+02 -.812E+01 -.500E+01   0.103E+02 0.745E+01 0.421E+01   0.553E+00 0.751E+00 0.748E+00
   -.111E+02 -.671E+01 -.666E+01   0.106E+02 0.613E+01 0.617E+01   0.541E+00 0.648E+00 0.571E+00
   -.115E+02 -.600E+01 -.510E+01   0.108E+02 0.533E+01 0.435E+01   0.721E+00 0.702E+00 0.716E+00
   -.117E+02 -.645E+01 -.518E+01   0.110E+02 0.595E+01 0.451E+01   0.582E+00 0.507E+00 0.585E+00
   0.123E+02 0.769E+01 0.603E+01   -.117E+02 -.702E+01 -.539E+01   -.640E+00 -.704E+00 -.680E+00
   0.128E+02 0.533E+01 0.572E+01   -.122E+02 -.470E+01 -.487E+01   -.683E+00 -.672E+00 -.772E+00
   0.141E+02 0.670E+01 0.835E+01   -.136E+02 -.592E+01 -.825E+01   -.631E+00 -.875E+00 -.210E+00
   0.130E+02 0.852E+01 0.519E+01   -.123E+02 -.792E+01 -.429E+01   -.706E+00 -.654E+00 -.836E+00
   0.118E+02 0.730E+01 0.477E+01   -.110E+02 -.659E+01 -.405E+01   -.770E+00 -.747E+00 -.687E+00
   0.101E+02 0.179E+01 0.218E+01   -.928E+01 -.100E+01 -.146E+01   -.751E+00 -.818E+00 -.587E+00
   0.124E+02 0.693E+01 0.723E+01   -.115E+02 -.624E+01 -.646E+01   -.872E+00 -.727E+00 -.761E+00
   0.110E+02 0.910E+01 0.244E+01   -.104E+02 -.857E+01 -.207E+01   -.687E+00 -.574E+00 -.446E+00
   -.189E+02 -.134E+02 -.185E+02   0.211E+02 0.135E+02 0.180E+02   -.220E+01 -.179E+00 0.485E+00
   -.170E+02 -.173E+02 -.211E+02   0.190E+02 0.181E+02 0.206E+02   -.199E+01 -.743E+00 0.530E+00
   -.218E+02 -.122E+02 -.121E+02   0.242E+02 0.121E+02 0.112E+02   -.242E+01 -.143E-01 0.782E+00
   -.193E+02 -.572E+01 -.222E+02   0.213E+02 0.578E+01 0.219E+02   -.203E+01 -.107E+00 0.361E+00
   -.191E+02 -.105E+02 -.180E+02   0.211E+02 0.108E+02 0.175E+02   -.198E+01 -.326E+00 0.524E+00
   -.186E+02 -.136E+02 -.174E+02   0.208E+02 0.141E+02 0.169E+02   -.227E+01 -.436E+00 0.488E+00
   -.181E+02 -.121E+02 -.156E+02   0.200E+02 0.124E+02 0.151E+02   -.192E+01 -.413E+00 0.467E+00
   -.177E+02 -.106E+02 -.184E+02   0.200E+02 0.106E+02 0.178E+02   -.229E+01 -.187E+00 0.628E+00
   0.258E+02 0.113E+02 0.192E+02   -.289E+02 -.112E+02 -.186E+02   0.297E+01 0.258E-01 -.620E+00
   0.211E+02 0.120E+02 0.183E+02   -.229E+02 -.123E+02 -.177E+02   0.180E+01 0.313E+00 -.578E+00
   0.189E+02 0.139E+02 0.187E+02   -.211E+02 -.142E+02 -.180E+02   0.223E+01 0.315E+00 -.635E+00
   0.196E+02 0.120E+02 0.178E+02   -.216E+02 -.123E+02 -.175E+02   0.192E+01 0.369E+00 -.342E+00
   0.116E+01 0.917E+01 0.187E+02   -.266E+01 -.972E+01 -.180E+02   0.157E+01 0.638E+00 -.676E+00
   0.183E+02 0.116E+02 0.173E+02   -.206E+02 -.118E+02 -.166E+02   0.224E+01 0.279E+00 -.640E+00
   0.191E+02 0.111E+02 0.184E+02   -.210E+02 -.114E+02 -.178E+02   0.195E+01 0.319E+00 -.585E+00
   0.183E+02 0.113E+02 0.174E+02   -.205E+02 -.116E+02 -.167E+02   0.230E+01 0.243E+00 -.684E+00
   -.699E+01 0.595E+01 -.230E+02   0.950E+01 -.572E+01 0.203E+02   -.254E+01 -.171E+00 0.266E+01
   0.346E+01 0.494E+01 -.366E+02   -.169E+01 -.512E+01 0.351E+02   -.185E+01 0.224E+00 0.156E+01
   -.957E+01 0.117E+02 -.232E+02   0.119E+02 -.115E+02 0.204E+02   -.235E+01 -.196E+00 0.273E+01
   -.929E+01 0.855E+01 -.267E+02   0.114E+02 -.860E+01 0.242E+02   -.212E+01 0.232E-01 0.251E+01
   -.869E+01 0.803E+01 -.250E+02   0.107E+02 -.792E+01 0.227E+02   -.204E+01 -.817E-01 0.229E+01
   -.126E+02 0.758E+01 -.292E+02   0.147E+02 -.726E+01 0.262E+02   -.206E+01 -.213E+00 0.295E+01
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   0.737E+02 0.512E+02 -.723E+02   -.876E+02 -.580E+02 0.857E+02   0.113E+02 0.546E+01 -.108E+02
   0.730E+02 0.500E+02 -.747E+02   -.868E+02 -.570E+02 0.882E+02   0.112E+02 0.567E+01 -.110E+02
   0.732E+02 0.466E+02 -.752E+02   -.871E+02 -.533E+02 0.888E+02   0.113E+02 0.534E+01 -.110E+02
   0.618E+02 0.442E+02 -.813E+02   -.760E+02 -.503E+02 0.952E+02   0.115E+02 0.492E+01 -.112E+02
   0.740E+02 0.485E+02 -.741E+02   -.879E+02 -.551E+02 0.875E+02   0.112E+02 0.535E+01 -.109E+02
   0.745E+02 0.474E+02 -.757E+02   -.882E+02 -.541E+02 0.892E+02   0.111E+02 0.545E+01 -.110E+02
   -.265E+02 -.216E+02 -.116E+02   0.269E+02 0.214E+02 0.115E+02   -.217E+00 0.330E+00 0.365E+00
 -----------------------------------------------------------------------------------------------
   -.551E+00 -.865E+00 0.156E+01   0.504E-12 -.128E-12 0.190E-12   0.600E+00 0.633E+00 -.133E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59820      2.65639      4.96860         0.012759      0.069120      0.009731
      1.61371     -1.00618     11.87336        -0.011784      0.011248      0.023834
      1.81105     10.15897      4.97138         0.066490     -0.058715     -0.017788
     -0.17930      6.50749     11.86889        -0.023674     -0.014874      0.000875
     10.93012      2.64476      4.97955        -0.019533     -0.002742      0.000998
      8.94914     -1.00370     11.85541        -0.005899      0.049100      0.002317
      9.13276     10.14801      4.98679        -0.043419     -0.022792     -0.008968
      7.14141      6.51408     11.84280         0.026420     -0.035932     -0.009232
     -0.06162      1.22856      1.89165        -0.009646     -0.009979      0.002183
     -2.03919     -2.44026      8.79203        -0.000472      0.005460      0.019651
     -1.87433      8.72747      1.89137        -0.011799     -0.025932     -0.037293
     -3.84924      5.09156      8.78379         0.002476     -0.007521      0.013734
      7.26068      1.22171      1.91171         0.026890      0.004829     -0.000810
      5.29240     -2.42225      8.78083         0.020330      0.004013      0.067714
      5.46694      8.74009      1.89732         0.017392      0.002157     -0.008685
      3.46904      5.08455      8.78467         0.015987     -0.038187      0.008293
      1.86616     -5.25169     12.33992        -0.073737     -0.010777     -0.080815
      2.03684      5.94575      5.47273        -0.006958     -0.027545      0.005301
      0.05726      2.29569     12.34089        -0.048456     -0.034166     -0.079489
     11.19362     -1.59499      5.45938        -0.062421      0.024582     -0.072336
      9.18060     -5.23499     12.34092         0.041509      0.015897      0.067386
      9.36413      5.93502      5.46341        -0.077098     -0.024329     -0.057422
      7.38623      2.28598     12.34652        -0.087134     -0.039159     -0.099784
     -0.30196      5.44969      1.41661        -0.004614      0.015100     -0.012052
     -2.28224      1.81299      8.29404         0.043091      0.014808      0.104331
     -2.11779     12.96438      1.40106        -0.035361     -0.023639     -0.109671
     -4.09466      9.29619      8.29978         0.041439     -0.001543      0.095284
      7.01777      5.44466      1.42428         0.073383      0.022473      0.059695
      5.03755      1.78844      8.29940         0.104454      0.030245      0.151670
      5.22645     12.96267      1.41591         0.073540      0.024932      0.033619
      3.22807      9.33107      8.28251        -0.008242      0.010261     -0.059396
      3.83075      5.40580      1.16496        -0.001507     -0.051065     -0.034893
      1.83564      1.76286      8.06658         0.012848      0.035526     -0.013154
      2.02802     12.90912      1.17505        -0.037100     -0.080793     -0.050157
      0.02947      9.28987      8.02985        -0.066323     -0.049263      0.011915
     11.15611      5.39176      1.17525        -0.069572     -0.011359     -0.049489
      9.18649      1.74513      8.06144        -0.052493     -0.011463      0.018769
      9.34806     12.91638      1.16367         0.005832     -0.075348     -0.034050
      7.36689      9.24789      8.06332         0.010639     -0.107843     -0.035167
     -0.27904     -1.51907      5.71610        -0.053495      0.117113      0.020666
     -2.27782     -5.16766     12.56334         0.067564      0.038071      0.008905
     -2.09796      5.98346      5.70755        -0.006136      0.032082      0.028831
     -4.07385      2.34065     12.58200        -0.016094      0.038474      0.016223
      7.11505     -1.53816      5.71501         0.105130      0.092657      0.021755
      5.04979     -5.18491     12.59092        -0.008613      0.105468      0.035981
      5.22720      5.98753      5.71397         0.073566      0.016058      0.038615
      3.24724      2.34431     12.58410         0.065745      0.009046     -0.002130
      3.77662      2.43459      1.04423        -0.062208      0.057993     -0.005755
      1.74506     -1.21743      8.03309        -0.094121      0.040158      0.060772
      1.97568      9.93070      1.07401        -0.059279      0.018631     -0.049881
     -0.02236      6.30221      7.95715        -0.061006     -0.030195      0.022284
     11.10316      2.40609      1.07986        -0.077694      0.027196      0.035311
      9.17377     -1.23684      7.96858        -0.024813      0.111959     -0.007126
      9.29899      9.92961      1.07574        -0.000864     -0.001298     -0.071454
      7.31547      6.27062      7.95581        -0.031349     -0.032465      0.025668
     -0.23202      1.46056      5.80787         0.027288     -0.001401      0.023812
     -2.22187     -2.18714     12.67585         0.064305      0.010021     -0.019111
     -2.06185      8.96155      5.79716         0.031621     -0.106166      0.065186
     -4.02549      5.31754     12.68384        -0.013635     -0.054102     -0.001878
      7.09078      1.44781      5.81639         0.056202      0.042839      0.055115
      5.10081     -2.20255     12.69212         0.033711      0.045826     -0.025312
      5.29137      8.97299      5.80345         0.094393     -0.029337     -0.048928
      3.29598      5.32713     12.67520         0.057109     -0.114584      0.027067
      3.62541     -0.17882      2.69267         0.018890     -0.018162     -0.248101
      1.63344     -3.85074      9.62934        -0.059048     -0.084148      0.077567
      1.83606      7.32279      2.74001         0.032603      0.006387     -0.039264
     -0.15209      3.69663      9.62141        -0.084005     -0.071118      0.068314
     10.95877     -0.20314      2.74237        -0.039805     -0.051565      0.049478
      8.98145     -3.84884      9.61977         0.099784      0.037742     -0.075731
      9.15863      7.31783      2.74122        -0.061753     -0.028795      0.023357
      7.17790      3.66047      9.62181        -0.092102     -0.105984      0.075290
     -0.09596      4.06683      4.14211        -0.037409      0.009852      0.025625
     -2.07886      0.42341     11.01354         0.064742      0.089913     -0.050645
     -1.93714     11.54910      4.11579        -0.302716     -0.008715     -0.131375
     -3.88172      7.92650     11.01895         0.041726      0.020838     -0.034930
      7.22193      4.06095      4.14863         0.069647      0.056061     -0.035927
      5.24181      0.40819     11.03077         0.131263      0.119343     -0.075117
      5.48920     11.57342      4.12527         0.046851      0.019911     -0.042975
      3.43931      7.93438     11.01026        -0.116611     -0.055280      0.077739
     -1.79255     -1.97867      5.84302        -0.032896     -0.044590     -0.005285
     -3.80250     -5.61762     12.70363        -0.040426      0.007889     -0.007889
     -3.62203      5.54021      5.84175        -0.006262     -0.004087      0.003226
     -5.60068      1.89721     12.71939         0.052365     -0.011935      0.031224
      5.60579     -2.05119      5.87408        -0.159009      0.092332     -0.044152
      3.52963     -5.64072     12.72632        -0.021105     -0.024739      0.003271
      3.69945      5.54919      5.85471        -0.040648      0.000262     -0.004793
      1.72352      1.90005     12.71736        -0.051061     -0.018624      0.011450
      5.35631      5.84661      1.03478         0.009718      0.009353     -0.004561
      3.37057      2.17005      7.93203        -0.034561     -0.028909     -0.040278
      3.55411     13.34448      1.04710         0.033657      0.033814      0.010471
      1.56262      9.71540      7.89624         0.033197      0.009118     -0.009671
     12.68231      5.83723      1.04071         0.039826     -0.008249      0.005017
     10.70368      2.20850      7.91303         0.041613      0.010682     -0.027960
     10.87301     13.36465      1.01888         0.009866     -0.000108      0.030740
      8.89044      9.69197      7.92893         0.028473      0.034709     -0.013201
      3.90119      1.37296      2.26563        -0.013262     -0.026926      0.099366
      1.82837     -2.25764      9.26533         0.059701     -0.046842     -0.024088
      2.09724      8.88526      2.31243        -0.010183     -0.003598      0.043228
      0.09605      5.26821      9.20455         0.039333      0.010490      0.003281
     11.22289      1.36432      2.31818         0.037530     -0.025066      0.016225
      9.27823     -2.29057      9.20201        -0.021545     -0.045994      0.020935
      9.41702      8.88363      2.31162         0.030173     -0.019222      0.045194
      7.44213      5.22032      9.18893         0.009809      0.061707     -0.016837
     -0.34605      2.50082      4.56664         0.014677      0.020237     -0.044686
     -2.34409     -1.14120     11.44156        -0.032682     -0.003217     -0.014135
     -2.22279      9.99795      4.54857         0.124265      0.066357      0.028642
     -4.16018      6.36740     11.45472        -0.023892      0.045688     -0.021339
      6.96667      2.49487      4.58142        -0.035983      0.009929     -0.036186
      4.97696     -1.15149     11.45619        -0.026893     -0.120548      0.032880
      5.19367     10.01580      4.56258        -0.038943      0.022798      0.007307
      3.18052      6.37073     11.43128         0.014495      0.045471     -0.032303
      5.03762      2.35706      0.09376         0.067800     -0.029285     -0.018133
      3.05831     -1.32013      7.12410         0.053932     -0.040192     -0.153393
      3.23308      9.85787      0.11248         0.054575      0.000177     -0.009162
      1.23947      6.21646      6.99675         0.037665      0.011828     -0.025423
     12.36104      2.31949      0.11289         0.034405     -0.021780     -0.056800
     10.42269     -1.32922      6.99866         0.043674     -0.035170     -0.025898
     10.55852      9.84207      0.11320         0.015645     -0.002938      0.029971
      8.56908      6.19825      6.98953         0.061251      0.008403     -0.038829
     -1.48979      1.54515      6.76583        -0.051751     -0.009330      0.027072
     -3.47571     -2.11014     13.64719        -0.038625     -0.001629      0.032086
     -3.31006      9.03122      6.76791        -0.054841      0.042071      0.013418
     -5.28806      5.37974     13.64379         0.017461      0.008899      0.021781
      5.82676      1.51758      6.77426        -0.036200     -0.045769     -0.059309
      3.84829     -2.12277     13.65853        -0.064103     -0.000007      0.039555
      4.02533      9.06793      6.75846        -0.050278      0.023965      0.050389
      2.03742      5.41315     13.63414        -0.063382      0.026034      0.028585
      4.85626     -1.07440      2.12336        -0.013675     -0.014670      0.080743
      2.87596     -4.67261      8.96256         0.009650      0.057035     -0.006700
      3.05716      6.44955      2.11324        -0.030598      0.024243      0.032374
      1.08386      2.84329      8.98437        -0.019962      0.049771      0.031558
     12.18324     -1.07603      2.11294        -0.027982      0.083637      0.056599
     10.19419     -4.74458      9.01274        -0.043669      0.025004      0.035553
     10.38317      6.44163      2.11630        -0.000722      0.038299      0.029570
      8.40281      2.77875      9.01231         0.018892     -0.001551     -0.009883
     -1.32425      4.93383      4.76465         0.029923     -0.023093     -0.027925
     -3.30712      1.29348     11.63642         0.032162     -0.070621     -0.040766
     -3.09247     12.47077      4.77765         0.110658      0.035221      0.034553
     -5.10308      8.82263     11.62368         0.015323     -0.056821     -0.029059
      5.99495      4.93477      4.77162        -0.011744     -0.047074     -0.022564
      4.02424      1.29387     11.64119        -0.070068      0.023612      0.021637
      4.29828     12.48799      4.75315        -0.046390     -0.065420     -0.011137
      2.22411      8.81013     11.64053         0.055134     -0.029463     -0.045985
      3.69163     -0.16838      4.30586         0.013358     -0.226648      0.068755
      1.73981     -3.92522     11.22011         0.031183      0.002068      0.020662
      1.91849      7.27247      4.34020        -0.031202     -0.011562      0.002613
     -0.06505      3.63032     11.21868         0.032882      0.012720      0.009152
     11.04594     -0.26053      4.34102         0.036193     -0.008172      0.007721
      9.04046     -3.89917     11.22153        -0.066603     -0.070246     -0.016198
      9.24369      7.26850      4.33999         0.028646     -0.002572      0.023365
      7.24987      3.61433     11.22214         0.012884      0.010281     -0.025354
     -0.17400      4.11811      2.54193         0.028119      0.023769      0.006221
     -2.15707      0.47722      9.41460        -0.016069     -0.008516     -0.016634
     -2.02371     11.62390      2.52533         0.087067      0.042026      0.056422
     -3.95752      7.96361      9.41959        -0.023870      0.015295     -0.023660
      7.13521      4.11141      2.54944        -0.029190     -0.003760     -0.008932
      5.17052      0.45499      9.42716        -0.019732      0.008577     -0.012848
      5.38969     11.62356      2.52860        -0.036389      0.000487     -0.009900
      3.35506      7.99906      9.41014         0.064325      0.057651      0.022713
      3.66946      3.89643      1.74616        -0.009954     -0.002837      0.023432
      1.63746      0.26618      8.68339         0.089602     -0.035374     -0.090615
      1.86297     11.40192      1.76275        -0.023446      0.027721      0.041210
     -0.13851      7.78463      8.62024         0.026210      0.020336     -0.014502
     11.00172      3.88165      1.75776         0.031079     -0.020035     -0.020464
      9.06648      0.23409      8.65315        -0.004791     -0.027010     -0.018647
      9.19955     11.40669      1.74898         0.021419      0.027146      0.010410
      7.20849      7.73928      8.64825        -0.020114      0.035846      0.006881
     -0.12148     -0.01500      5.12762         0.045130     -0.011225     -0.014989
     -2.12544     -3.65660     11.98159        -0.029713     -0.006573      0.014907
     -1.93788      7.49113      5.11723         0.014245      0.014829     -0.019842
     -3.91008      3.84809     11.99594        -0.007617      0.004600      0.021010
      7.20142     -0.02507      5.13103        -0.063268     -0.050515      0.001202
      5.20196     -3.67457     12.00664         0.017067     -0.051924     -0.015675
      5.38689      7.49604      5.12884        -0.034634      0.006642      0.014563
      3.40401      3.85208     11.99612        -0.001026      0.043267     -0.004669
      1.31157      4.53918      4.73058         0.014270      0.029175      0.009284
     -0.67072      0.88940     11.60213         0.016663      0.020450      0.043959
     -0.48367     11.96224      4.68446         0.020356      0.200961      0.072935
     -2.46989      8.37795     11.61096         0.017234      0.034778      0.047278
      8.63349      4.52914      4.72667         0.013183      0.023571      0.039995
      6.65770      0.87222     11.60858         0.002606      0.035000      0.030374
      6.90399     12.01917      4.71333         0.005845      0.011082      0.044841
      4.85564      8.39670     11.59046        -0.008307      0.047983     -0.032699
      2.22034     -0.66513      2.12404         0.018053     -0.000360      0.111288
      0.23479     -4.33484      9.03764        -0.015339     -0.004765     -0.073246
      0.42242      6.85637      2.16009        -0.003409     -0.029930      0.005943
     -1.55575      3.21928      9.03349        -0.006417     -0.020907     -0.062759
      9.54826     -0.66414      2.15641        -0.028083     -0.029103     -0.042074
      7.56620     -4.29869      9.02382        -0.007792     -0.047705      0.019496
      7.74697      6.85098      2.16223        -0.019346     -0.032796     -0.042683
      5.76668      3.19284      9.03587         0.005688     -0.004205     -0.029530
      1.16692      1.76416      6.58197         0.012026     -0.031260     -0.039493
     -0.82118     -1.87757     13.44301        -0.013515     -0.007357      0.024486
     -0.66135      9.30515      6.55125         0.028597      0.050871     -0.036384
     -2.62848      5.63211     13.45655         0.000059      0.023603      0.049458
      8.48679      1.75503      6.58939         0.004051     -0.023407     -0.006652
      6.50410     -1.89143     13.45335         0.029733     -0.016104      0.008763
      6.68437      9.27243      6.58524        -0.026433      0.017414      0.016082
      4.69337      5.63809     13.44477        -0.007908      0.027148     -0.036808
      2.37501      2.12390      0.28320        -0.007325     -0.021678      0.040566
      0.39152     -1.53257      7.20060         0.068900     -0.035434     -0.070939
      0.57724      9.61863      0.30449         0.002800      0.003737      0.039692
     -1.41458      5.97121      7.18544         0.018176      0.021341     -0.019689
      9.70488      2.09756      0.30978         0.026412     -0.013632     -0.021860
      7.77959     -1.53882      7.19604        -0.047620     -0.044820     -0.001047
      7.90115      9.62379      0.30391        -0.014045      0.001739      0.001465
      5.91282      5.96301      7.19181        -0.029145      0.012466     -0.007950
      3.85519     -1.57751      5.47793         0.027114      0.029167      0.105450
 -----------------------------------------------------------------------------------
    total drift:                               -0.041685     -0.051570     -0.042450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.04956432 eV

  energy  without entropy=    -2095.01901266  energy(sigma->0) =    -2095.03428849

 d Force = 0.6958540E-01[ 0.135E-02, 0.138E+00]  d Energy = 0.6992088E-01-0.335E-03
 d Force =-0.8946032E+01[-0.932E+01,-0.857E+01]  d Ewald  =-0.8946034E+01 0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9440: real time      2.9560


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.688E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2180
 eigenvalue spectrum of G is  0.2180


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0690
    FEWALD:  cpu time      0.0121: real time      0.0121
    ORTHCH:  cpu time      0.6967: real time      0.7002
    POTLOK:  cpu time      2.9333: real time      2.9454
    EDDIAG:  cpu time     83.2504: real time     83.7661
    CHARGE:  cpu time      0.2551: real time      0.2583
 writing wavefunctions
     LOOP+:  cpu time   6378.6982: real time   6422.6169


--------------------------------------- Ionic step        4  -------------------------------------------




--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      4.4800: real time      4.5037
    SETDIJ:  cpu time      3.1717: real time      3.1876
    TRIAL :  cpu time     91.1713: real time     91.7578
    CORREC:  cpu time     86.8186: real time     87.3800
    CHARGE:  cpu time      0.2557: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    185.9109: real time    187.0996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8755075E+00  (-0.6646685E+00)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9802137 magnetization       3.5863741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27100.80855631
  -exchange      EXHF   =      4799.42821313
  -V(xc)+E(xc)   XCENC  =      1966.87545090
  PAW double counting   =    318811.40071260  -317933.78424199
  entropy T*S    EENTRO =        -0.02975433
  eigenvalues    EBANDS =    -10855.87724339
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.17405589 eV

  energy without entropy =    -2094.14430156  energy(sigma->0) =    -2094.15917872
  exchange ACFDT corr.  =        -0.31482972  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2279: real time      0.2293
    SETDIJ:  cpu time      2.6965: real time      2.7079
    TRIAL :  cpu time     85.9056: real time     86.4664
    CORREC:  cpu time     86.9712: real time     87.4703
    CHARGE:  cpu time      0.2575: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    176.0698: real time    177.1463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6553812E+00  (-0.1892496E+00)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9759611 magnetization       3.5778640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27105.18502241
  -exchange      EXHF   =      4799.31376197
  -V(xc)+E(xc)   XCENC  =      1966.86663235
  PAW double counting   =    318713.40886792  -317835.90911284
  entropy T*S    EENTRO =        -0.02847680
  eigenvalues    EBANDS =    -10851.91491864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.82943708 eV

  energy without entropy =    -2094.80096027  energy(sigma->0) =    -2094.81519868
  exchange ACFDT corr.  =        -0.25766125  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2447
    SETDIJ:  cpu time      2.6970: real time      2.7073
    TRIAL :  cpu time     86.0412: real time     86.2131
    CORREC:  cpu time     87.8478: real time     88.3599
    CHARGE:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    177.0969: real time    177.7957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1736711E+00  (-0.5460979E-01)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9795390 magnetization       3.5768002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27105.38986035
  -exchange      EXHF   =      4799.46183672
  -V(xc)+E(xc)   XCENC  =      1966.89984250
  PAW double counting   =    318745.55827030  -317867.89740107
  entropy T*S    EENTRO =        -0.02836671
  eigenvalues    EBANDS =    -10852.22742842
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00310822 eV

  energy without entropy =    -2094.97474151  energy(sigma->0) =    -2094.98892486
  exchange ACFDT corr.  =        -0.57951902  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2441
    SETDIJ:  cpu time      2.6971: real time      2.7071
    TRIAL :  cpu time    125.6357: real time    126.3327
    CORREC:  cpu time     87.0332: real time     87.5531
    CHARGE:  cpu time      0.2578: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    215.8672: real time    217.1057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5383969E-01  (-0.1113422E-01)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9799195 magnetization       3.5802416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.61356516
  -exchange      EXHF   =      4799.50864687
  -V(xc)+E(xc)   XCENC  =      1966.91483305
  PAW double counting   =    318790.58596608  -317912.95024018
  entropy T*S    EENTRO =        -0.02830581
  eigenvalues    EBANDS =    -10853.09433077
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.05694790 eV

  energy without entropy =    -2095.02864209  energy(sigma->0) =    -2095.04279500
  exchange ACFDT corr.  =        -0.32325958  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2450
    SETDIJ:  cpu time      2.6962: real time      2.7078
    TRIAL :  cpu time     86.0198: real time     86.5111
    CORREC:  cpu time     86.7588: real time     87.2482
    CHARGE:  cpu time      0.2532: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time    175.9836: real time    176.9814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112511E-01  (-0.3935664E-02)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9779711 magnetization       3.5820064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31709104
  -exchange      EXHF   =      4799.51843709
  -V(xc)+E(xc)   XCENC  =      1966.91418070
  PAW double counting   =    318795.86717211  -317918.26859252
  entropy T*S    EENTRO =        -0.02829450
  eigenvalues    EBANDS =    -10853.37398246
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.06807302 eV

  energy without entropy =    -2095.03977851  energy(sigma->0) =    -2095.05392576
  exchange ACFDT corr.  =        -0.33594194  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      4.7123: real time      4.7352
    SETDIJ:  cpu time      3.2110: real time      3.2266
    TRIAL :  cpu time    100.2366: real time    100.8508
    CORREC:  cpu time     87.0684: real time     87.5769
    CHARGE:  cpu time      0.2640: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    195.5039: real time    196.6684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3937033E-02  (-0.2151282E-02)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9765946 magnetization       3.5819354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.24471100
  -exchange      EXHF   =      4799.52044226
  -V(xc)+E(xc)   XCENC  =      1966.91273584
  PAW double counting   =    318777.68971971  -317900.08761017
  entropy T*S    EENTRO =        -0.02826106
  eigenvalues    EBANDS =    -10853.45440110
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07201005 eV

  energy without entropy =    -2095.04374899  energy(sigma->0) =    -2095.05787952
  exchange ACFDT corr.  =        -0.33928441  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2470
    SETDIJ:  cpu time      2.6975: real time      2.7094
    TRIAL :  cpu time     94.3966: real time     94.9489
    CORREC:  cpu time     86.8216: real time     87.3180
    CHARGE:  cpu time      0.2592: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    184.4214: real time    185.4969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2164598E-02  (-0.1739108E-02)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9770764 magnetization       3.5810279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.34271739
  -exchange      EXHF   =      4799.53846358
  -V(xc)+E(xc)   XCENC  =      1966.91537738
  PAW double counting   =    318756.96632396  -317879.35544502
  entropy T*S    EENTRO =        -0.02824549
  eigenvalues    EBANDS =    -10853.38802501
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07417465 eV

  energy without entropy =    -2095.04592915  energy(sigma->0) =    -2095.06005190
  exchange ACFDT corr.  =        -0.35004195  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2441
    SETDIJ:  cpu time      2.7008: real time      2.7125
    TRIAL :  cpu time     95.3624: real time     95.9259
    CORREC:  cpu time     86.8132: real time     87.2661
    CHARGE:  cpu time      0.2541: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    185.3848: real time    186.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741720E-02  (-0.1137899E-02)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9769974 magnetization       3.5807286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.37325117
  -exchange      EXHF   =      4799.54870808
  -V(xc)+E(xc)   XCENC  =      1966.91684116
  PAW double counting   =    318755.19196259  -317877.59159752
  entropy T*S    EENTRO =        -0.02823171
  eigenvalues    EBANDS =    -10853.36044291
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07591637 eV

  energy without entropy =    -2095.04768466  energy(sigma->0) =    -2095.06180051
  exchange ACFDT corr.  =        -0.35769154  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2455
    SETDIJ:  cpu time      2.6991: real time      2.7103
    TRIAL :  cpu time     86.0192: real time     86.4965
    CORREC:  cpu time     92.1143: real time     92.6571
    CHARGE:  cpu time      0.2604: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    181.3488: real time    182.3853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144613E-02  (-0.7490388E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9768230 magnetization       3.5809550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.32334540
  -exchange      EXHF   =      4799.55544052
  -V(xc)+E(xc)   XCENC  =      1966.91577857
  PAW double counting   =    318781.90230611  -317904.29590700
  entropy T*S    EENTRO =        -0.02822882
  eigenvalues    EBANDS =    -10853.42321098
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07706098 eV

  energy without entropy =    -2095.04883216  energy(sigma->0) =    -2095.06294657
  exchange ACFDT corr.  =        -0.36755099  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2449
    SETDIJ:  cpu time      2.9716: real time      2.9849
    TRIAL :  cpu time    101.2810: real time    101.8978
    CORREC:  cpu time     89.8041: real time     90.3102
    CHARGE:  cpu time      0.2517: real time      0.2529
    --------------------------------------------
      LOOP:  cpu time    194.5619: real time    195.7027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7491078E-03  (-0.6023739E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9772162 magnetization       3.5808790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.27106034
  -exchange      EXHF   =      4799.55296678
  -V(xc)+E(xc)   XCENC  =      1966.91290934
  PAW double counting   =    318801.61347284  -317924.00326848
  entropy T*S    EENTRO =        -0.02822437
  eigenvalues    EBANDS =    -10853.47471033
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07781009 eV

  energy without entropy =    -2095.04958571  energy(sigma->0) =    -2095.06369790
  exchange ACFDT corr.  =        -0.37194108  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6932: real time      2.7048
    TRIAL :  cpu time     86.1011: real time     86.5916
    CORREC:  cpu time     86.4372: real time     86.9249
    CHARGE:  cpu time      0.2535: real time      0.2550
    --------------------------------------------
      LOOP:  cpu time    175.7395: real time    176.7348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6041256E-03  (-0.6283565E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9777618 magnetization       3.5801507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.34045978
  -exchange      EXHF   =      4799.55987159
  -V(xc)+E(xc)   XCENC  =      1966.91341389
  PAW double counting   =    318802.62037844  -317925.01077147
  entropy T*S    EENTRO =        -0.02822484
  eigenvalues    EBANDS =    -10853.41273142
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07841421 eV

  energy without entropy =    -2095.05018938  energy(sigma->0) =    -2095.06430180
  exchange ACFDT corr.  =        -0.37887217  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2449
    SETDIJ:  cpu time      2.6968: real time      2.7083
    TRIAL :  cpu time     85.5417: real time     86.0301
    CORREC:  cpu time     86.9525: real time     87.4459
    CHARGE:  cpu time      0.2444: real time      0.2457
    --------------------------------------------
      LOOP:  cpu time    175.6909: real time    176.6894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6281852E-03  (-0.6326943E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9778020 magnetization       3.5798439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.39013436
  -exchange      EXHF   =      4799.56476355
  -V(xc)+E(xc)   XCENC  =      1966.91373319
  PAW double counting   =    318787.87379439  -317910.26208885
  entropy T*S    EENTRO =        -0.02822613
  eigenvalues    EBANDS =    -10853.37099439
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07904240 eV

  energy without entropy =    -2095.05081627  energy(sigma->0) =    -2095.06492933
  exchange ACFDT corr.  =        -0.38369753  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2470
    SETDIJ:  cpu time      2.6971: real time      2.7083
    TRIAL :  cpu time     85.5631: real time     86.0568
    CORREC:  cpu time     86.7137: real time     87.2475
    CHARGE:  cpu time      0.2553: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time    175.4857: real time    176.5297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6320346E-03  (-0.5723107E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9776324 magnetization       3.5803186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.33265142
  -exchange      EXHF   =      4799.56511409
  -V(xc)+E(xc)   XCENC  =      1966.91118629
  PAW double counting   =    318781.68718562  -317904.07357095
  entropy T*S    EENTRO =        -0.02822969
  eigenvalues    EBANDS =    -10853.42882083
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.07967443 eV

  energy without entropy =    -2095.05144475  energy(sigma->0) =    -2095.06555959
  exchange ACFDT corr.  =        -0.38948187  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2462
    SETDIJ:  cpu time      2.6873: real time      2.6990
    TRIAL :  cpu time     85.6894: real time     86.1926
    CORREC:  cpu time     87.1164: real time     87.6076
    CHARGE:  cpu time      0.2589: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.9981: real time    177.0092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5721272E-03  (-0.4749619E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9776391 magnetization       3.5809122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.28445794
  -exchange      EXHF   =      4799.56750745
  -V(xc)+E(xc)   XCENC  =      1966.91015091
  PAW double counting   =    318786.83582502  -317909.22269149
  entropy T*S    EENTRO =        -0.02823493
  eigenvalues    EBANDS =    -10853.47845974
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08024656 eV

  energy without entropy =    -2095.05201164  energy(sigma->0) =    -2095.06612910
  exchange ACFDT corr.  =        -0.39362156  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2444
    SETDIJ:  cpu time      2.6961: real time      2.7074
    TRIAL :  cpu time     85.5970: real time     86.0799
    CORREC:  cpu time     88.6681: real time     89.1773
    CHARGE:  cpu time      0.2563: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    177.4611: real time    178.4800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4751072E-03  (-0.3626055E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9776330 magnetization       3.5813517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.34322000
  -exchange      EXHF   =      4799.57942224
  -V(xc)+E(xc)   XCENC  =      1966.91444024
  PAW double counting   =    318790.32691768  -317912.71308418
  entropy T*S    EENTRO =        -0.02823742
  eigenvalues    EBANDS =    -10853.43707164
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08072167 eV

  energy without entropy =    -2095.05248425  energy(sigma->0) =    -2095.06660296
  exchange ACFDT corr.  =        -0.39568003  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2447
    SETDIJ:  cpu time      2.6888: real time      2.7008
    TRIAL :  cpu time     85.4039: real time     85.9038
    CORREC:  cpu time     86.6615: real time     87.1553
    CHARGE:  cpu time      0.2523: real time      0.2536
    --------------------------------------------
      LOOP:  cpu time    175.2509: real time    176.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3625301E-03  (-0.2773035E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9774339 magnetization       3.5816646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.32777332
  -exchange      EXHF   =      4799.58474959
  -V(xc)+E(xc)   XCENC  =      1966.91597598
  PAW double counting   =    318787.65667863  -317910.04603375
  entropy T*S    EENTRO =        -0.02824088
  eigenvalues    EBANDS =    -10853.45655282
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08108420 eV

  energy without entropy =    -2095.05284332  energy(sigma->0) =    -2095.06696376
  exchange ACFDT corr.  =        -0.39726357  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2451
    SETDIJ:  cpu time      2.6983: real time      2.7105
    TRIAL :  cpu time     85.8739: real time     86.3679
    CORREC:  cpu time     86.7890: real time     87.3010
    CHARGE:  cpu time      0.2518: real time      0.2530
    --------------------------------------------
      LOOP:  cpu time    175.8674: real time    176.8902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2772593E-03  (-0.2219197E-03)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.9772617 magnetization       3.5817582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.28426159
  -exchange      EXHF   =      4799.58438597
  -V(xc)+E(xc)   XCENC  =      1966.91599840
  PAW double counting   =    318783.97997297  -317906.37138665
  entropy T*S    EENTRO =        -0.02823966
  eigenvalues    EBANDS =    -10853.49793860
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08136146 eV

  energy without entropy =    -2095.05312180  energy(sigma->0) =    -2095.06724163
  exchange ACFDT corr.  =        -0.39658874  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2455
    SETDIJ:  cpu time      2.6951: real time      2.7064
    TRIAL :  cpu time     92.3477: real time     92.9238
    CORREC:  cpu time     86.8463: real time     87.3937
    CHARGE:  cpu time      0.2552: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    182.4001: real time    183.5396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219984E-03  (-0.1603571E-03)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9774003 magnetization       3.5817837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.28236110
  -exchange      EXHF   =      4799.58566834
  -V(xc)+E(xc)   XCENC  =      1966.91674118
  PAW double counting   =    318781.87285197  -317904.26358684
  entropy T*S    EENTRO =        -0.02823898
  eigenvalues    EBANDS =    -10853.50276626
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08158346 eV

  energy without entropy =    -2095.05334448  energy(sigma->0) =    -2095.06746397
  exchange ACFDT corr.  =        -0.39649554  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6889: real time      2.7009
    TRIAL :  cpu time     85.6099: real time     86.0952
    CORREC:  cpu time     86.6282: real time     87.1201
    CHARGE:  cpu time      0.2559: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.4278: real time    176.4316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603780E-03  (-0.1091017E-03)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775763 magnetization       3.5816701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31950447
  -exchange      EXHF   =      4799.58635390
  -V(xc)+E(xc)   XCENC  =      1966.91797915
  PAW double counting   =    318781.63043211  -317904.02166087
  entropy T*S    EENTRO =        -0.02823723
  eigenvalues    EBANDS =    -10853.46721359
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08174383 eV

  energy without entropy =    -2095.05350661  energy(sigma->0) =    -2095.06762522
  exchange ACFDT corr.  =        -0.39534927  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2451
    SETDIJ:  cpu time      2.6901: real time      2.7013
    TRIAL :  cpu time     85.6844: real time     86.1815
    CORREC:  cpu time     86.6852: real time     87.2065
    CHARGE:  cpu time      0.2634: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    175.5679: real time    176.6117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091109E-03  (-0.6823967E-04)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9776505 magnetization       3.5814635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.33065820
  -exchange      EXHF   =      4799.58436616
  -V(xc)+E(xc)   XCENC  =      1966.91777099
  PAW double counting   =    318781.47774718  -317903.86975311
  entropy T*S    EENTRO =        -0.02823575
  eigenvalues    EBANDS =    -10853.45319765
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08185295 eV

  energy without entropy =    -2095.05361719  energy(sigma->0) =    -2095.06773507
  exchange ACFDT corr.  =        -0.39460157  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2455
    SETDIJ:  cpu time      2.6950: real time      2.7067
    TRIAL :  cpu time     85.5755: real time     86.0630
    CORREC:  cpu time     86.5827: real time     87.0755
    CHARGE:  cpu time      0.2550: real time      0.2563
    --------------------------------------------
      LOOP:  cpu time    175.3641: real time    176.3615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6823202E-04  (-0.4168972E-04)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9777099 magnetization       3.5813408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.32205488
  -exchange      EXHF   =      4799.58156765
  -V(xc)+E(xc)   XCENC  =      1966.91688165
  PAW double counting   =    318781.23242484  -317903.62391582
  entropy T*S    EENTRO =        -0.02823539
  eigenvalues    EBANDS =    -10853.45869776
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08192118 eV

  energy without entropy =    -2095.05368578  energy(sigma->0) =    -2095.06780348
  exchange ACFDT corr.  =        -0.39409098  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2457
    SETDIJ:  cpu time      2.6912: real time      2.7009
    TRIAL :  cpu time     96.2027: real time    100.6987
    CORREC:  cpu time     86.7386: real time     87.2169
    CHARGE:  cpu time      0.2483: real time      0.2494
    --------------------------------------------
      LOOP:  cpu time    186.1270: real time    191.1161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4168472E-04  (-0.2496777E-04)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9777161 magnetization       3.5812958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.32299472
  -exchange      EXHF   =      4799.58010138
  -V(xc)+E(xc)   XCENC  =      1966.91652823
  PAW double counting   =    318781.48442901  -317903.87551895
  entropy T*S    EENTRO =        -0.02823502
  eigenvalues    EBANDS =    -10853.45638133
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08196286 eV

  energy without entropy =    -2095.05372784  energy(sigma->0) =    -2095.06784535
  exchange ACFDT corr.  =        -0.39347679  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2467
    SETDIJ:  cpu time      2.7013: real time      2.7133
    TRIAL :  cpu time     85.7937: real time     86.2464
    CORREC:  cpu time     86.8309: real time     87.3076
    CHARGE:  cpu time      0.2621: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time    175.8451: real time    176.7913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496742E-04  (-0.1502541E-04)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9776762 magnetization       3.5812908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.32653414
  -exchange      EXHF   =      4799.57972342
  -V(xc)+E(xc)   XCENC  =      1966.91640195
  PAW double counting   =    318782.05491776  -317904.44592305
  entropy T*S    EENTRO =        -0.02823527
  eigenvalues    EBANDS =    -10853.45244765
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08198783 eV

  energy without entropy =    -2095.05375256  energy(sigma->0) =    -2095.06787019
  exchange ACFDT corr.  =        -0.39330139  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2448
    SETDIJ:  cpu time      2.6997: real time      2.7109
    TRIAL :  cpu time     85.8959: real time     86.3442
    CORREC:  cpu time     86.7850: real time     87.2785
    CHARGE:  cpu time      0.2545: real time      0.2556
    --------------------------------------------
      LOOP:  cpu time    175.8907: real time    176.8485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1502461E-04  (-0.8944740E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9776313 magnetization       3.5812905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.32220809
  -exchange      EXHF   =      4799.57905327
  -V(xc)+E(xc)   XCENC  =      1966.91612417
  PAW double counting   =    318782.41775395  -317904.80844907
  entropy T*S    EENTRO =        -0.02823559
  eigenvalues    EBANDS =    -10853.45615072
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08200285 eV

  energy without entropy =    -2095.05376727  energy(sigma->0) =    -2095.06788506
  exchange ACFDT corr.  =        -0.39305216  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2466
    SETDIJ:  cpu time      2.6951: real time      2.7063
    TRIAL :  cpu time     85.7952: real time     86.2855
    CORREC:  cpu time     86.8311: real time     87.5301
    CHARGE:  cpu time      0.2534: real time      0.2546
    --------------------------------------------
      LOOP:  cpu time    175.8207: real time    177.0361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8945053E-05  (-0.5650910E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775942 magnetization       3.5812893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31516555
  -exchange      EXHF   =      4799.57848546
  -V(xc)+E(xc)   XCENC  =      1966.91583800
  PAW double counting   =    318782.47571219  -317904.86619997
  entropy T*S    EENTRO =        -0.02823581
  eigenvalues    EBANDS =    -10853.46255524
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08201180 eV

  energy without entropy =    -2095.05377599  energy(sigma->0) =    -2095.06789390
  exchange ACFDT corr.  =        -0.39290524  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2464
    SETDIJ:  cpu time      2.6924: real time      2.7033
    TRIAL :  cpu time     85.7991: real time     86.2695
    CORREC:  cpu time     88.0072: real time     88.4949
    CHARGE:  cpu time      0.2540: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    176.9988: real time    177.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5653247E-05  (-0.3651101E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775753 magnetization       3.5812853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31237181
  -exchange      EXHF   =      4799.57834387
  -V(xc)+E(xc)   XCENC  =      1966.91572115
  PAW double counting   =    318782.47471932  -317904.86508653
  entropy T*S    EENTRO =        -0.02823616
  eigenvalues    EBANDS =    -10853.46521656
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08201745 eV

  energy without entropy =    -2095.05378129  energy(sigma->0) =    -2095.06789937
  exchange ACFDT corr.  =        -0.39286158  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2447
    SETDIJ:  cpu time      2.6988: real time      2.7100
    TRIAL :  cpu time     85.8220: real time     86.2951
    CORREC:  cpu time    121.8885: real time    122.5571
    CHARGE:  cpu time      3.3623: real time      3.3782
    --------------------------------------------
      LOOP:  cpu time    214.0265: real time    215.1986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651071E-05  (-0.2358339E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775640 magnetization       3.5812708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31303498
  -exchange      EXHF   =      4799.57827887
  -V(xc)+E(xc)   XCENC  =      1966.91570068
  PAW double counting   =    318782.60868700  -317904.99891083
  entropy T*S    EENTRO =        -0.02823630
  eigenvalues    EBANDS =    -10853.46461459
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08202110 eV

  energy without entropy =    -2095.05378480  energy(sigma->0) =    -2095.06790295
  exchange ACFDT corr.  =        -0.39274395  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2759: real time      0.2774
    SETDIJ:  cpu time      2.6948: real time      2.7061
    TRIAL :  cpu time     85.6977: real time     86.1804
    CORREC:  cpu time     86.8209: real time     87.2802
    CHARGE:  cpu time      0.2575: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    175.8211: real time    176.7808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359351E-05  (-0.1817915E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775570 magnetization       3.5812522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31295244
  -exchange      EXHF   =      4799.57810212
  -V(xc)+E(xc)   XCENC  =      1966.91562272
  PAW double counting   =    318782.75758046  -317905.14765332
  entropy T*S    EENTRO =        -0.02823635
  eigenvalues    EBANDS =    -10853.46459561
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08202346 eV

  energy without entropy =    -2095.05378711  energy(sigma->0) =    -2095.06790529
  exchange ACFDT corr.  =        -0.39269545  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2457: real time      0.2470
    SETDIJ:  cpu time      2.7013: real time      2.7122
    TRIAL :  cpu time     85.6663: real time     86.1335
    CORREC:  cpu time     87.2420: real time     87.6790
    CHARGE:  cpu time      0.2541: real time      0.2551
    --------------------------------------------
      LOOP:  cpu time    176.1200: real time    177.0400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818123E-05  (-0.1423089E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775608 magnetization       3.5812285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31166161
  -exchange      EXHF   =      4799.57774871
  -V(xc)+E(xc)   XCENC  =      1966.91547998
  PAW double counting   =    318782.89627485  -317905.28617766
  entropy T*S    EENTRO =        -0.02823639
  eigenvalues    EBANDS =    -10853.46556211
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08202528 eV

  energy without entropy =    -2095.05378889  energy(sigma->0) =    -2095.06790709
  exchange ACFDT corr.  =        -0.39264991  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2460: real time      0.2474
    SETDIJ:  cpu time      2.6981: real time      2.7090
    TRIAL :  cpu time     95.2156: real time     96.2550
    CORREC:  cpu time     88.6735: real time     89.7311
    CHARGE:  cpu time      0.2578: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    187.1015: real time    189.2149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423116E-05  (-0.1032840E-05)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775651 magnetization       3.5812028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31238471
  -exchange      EXHF   =      4799.57748536
  -V(xc)+E(xc)   XCENC  =      1966.91541131
  PAW double counting   =    318783.01217916  -317905.40196732
  entropy T*S    EENTRO =        -0.02823630
  eigenvalues    EBANDS =    -10853.46462303
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08202670 eV

  energy without entropy =    -2095.05379040  energy(sigma->0) =    -2095.06790855
  exchange ACFDT corr.  =        -0.39256614  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2440
    SETDIJ:  cpu time      2.6945: real time      2.7053
    TRIAL :  cpu time     85.4339: real time     85.8805
    CORREC:  cpu time     87.4160: real time     87.8968
    CHARGE:  cpu time      0.2612: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    176.0493: real time    177.0024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032332E-05  (-0.7186832E-06)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775671 magnetization       3.5811819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31345232
  -exchange      EXHF   =      4799.57732478
  -V(xc)+E(xc)   XCENC  =      1966.91537348
  PAW double counting   =    318783.06445984  -317905.45410654
  entropy T*S    EENTRO =        -0.02823618
  eigenvalues    EBANDS =    -10853.46349959
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08202774 eV

  energy without entropy =    -2095.05379155  energy(sigma->0) =    -2095.06790964
  exchange ACFDT corr.  =        -0.39252388  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2431
    SETDIJ:  cpu time      2.6907: real time      2.7016
    TRIAL :  cpu time     85.6441: real time     86.1074
    CORREC:  cpu time     86.5711: real time     87.0353
    EDDIAG:  cpu time    106.5279: real time    107.1124
    CHARGE:  cpu time      3.3946: real time      3.4111
    --------------------------------------------
      LOOP:  cpu time    285.0712: real time    286.6288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7183389E-06  (-0.3720213E-06)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9775673 magnetization       3.5811815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.15761019
  -Hartree energ DENC   =    -27104.31389307
  -exchange      EXHF   =      4799.57717564
  -V(xc)+E(xc)   XCENC  =      1966.91533680
  PAW double counting   =    318783.05903653  -317905.44860782
  entropy T*S    EENTRO =        -0.02823618
  eigenvalues    EBANDS =    -10853.46295948
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08202845 eV

  energy without entropy =    -2095.05379227  energy(sigma->0) =    -2095.06791036
  exchange ACFDT corr.  =        -0.39249622  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7600


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2936       2  -5.0868       3  -5.2989       4  -5.1456       5  -5.1259
       6  -5.1905       7  -5.1465       8  -5.2279       9  -5.2518      10  -5.1839
      11  -5.1866      12  -5.0953      13  -5.1902      14  -5.2373      15  -5.0951
      16  -5.2244      17 -70.7215      18 -70.7959      19 -70.6924      20 -70.7637
      21 -71.0541      22 -70.6835      23 -70.7035      24 -70.7868      25 -70.7056
      26 -70.9199      27 -70.7663      28 -70.6822      29 -70.7336      30 -70.7574
      31 -71.0798      32 -81.9904      33 -82.0285      34 -82.0750      35 -82.1245
      36 -81.9791      37 -81.9762      38 -82.0071      39 -82.0552      40 -82.1313
      41 -82.0824      42 -82.0010      43 -81.9433      44 -82.1058      45 -82.0644
      46 -81.9923      47 -81.9301      48 -82.0724      49 -82.1731      50 -81.9749
      51 -82.0199      52 -82.0628      53 -82.0627      54 -81.9207      55 -81.9584
      56 -82.0160      57 -82.0020      58 -82.1297      59 -82.0015      60 -81.9988
      61 -81.9443      62 -82.0657      63 -82.0455      64 -82.0411      65 -81.6900
      66 -81.6816      67 -81.6330      68 -81.6427      69 -81.9620      70 -81.5801
      71 -81.6151      72 -81.6935      73 -81.5863      74 -82.1114      75 -81.6662
      76 -81.6085      77 -81.6089      78 -81.6707      79 -81.9916      80 -63.4840
      81 -63.5894      82 -63.3897      83 -63.3754      84 -63.8679      85 -63.4622
      86 -63.4399      87 -63.3274      88 -63.3864      89 -63.4317      90 -63.4392
      91 -63.6034      92 -63.4247      93 -63.3646      94 -63.4863      95 -63.4466
      96 -64.5327      97 -64.3474      98 -64.2647      99 -64.2396     100 -64.2549
     101 -64.4589     102 -64.1684     103 -64.2067     104 -64.2917     105 -64.2063
     106 -64.6254     107 -64.2438     108 -64.2199     109 -64.1972     110 -64.2866
     111 -64.4620     112 -63.3837     113 -63.9186     114 -63.2947     115 -63.3944
     116 -63.5626     117 -63.3827     118 -63.2775     119 -63.2846     120 -63.3273
     121 -63.3862     122 -63.4150     123 -63.3965     124 -63.3486     125 -63.2643
     126 -63.5320     127 -63.3433     128 -64.3861     129 -64.2225     130 -64.1547
     131 -64.1472     132 -64.1186     133 -64.3220     134 -64.0865     135 -64.1070
     136 -64.1661     137 -64.0711     138 -64.4826     139 -64.1848     140 -64.1116
     141 -64.0809     142 -64.2109     143 -64.3496     144 -64.3220     145 -63.1369
     146 -63.2398     147 -63.0946     148 -63.1300     149 -63.6678     150 -63.0508
     151 -63.0801     152 -63.2374     153 -63.0685     154 -63.4511     155 -63.1328
     156 -63.0652     157 -63.0649     158 -63.1301     159 -63.7419     160 -64.1899
     161 -64.2968     162 -64.1776     163 -64.2233     164 -64.1754     165 -64.1877
     166 -64.1172     167 -64.1755     168 -64.2431     169 -64.2031     170 -64.2086
     171 -64.1311     172 -64.2354     173 -64.1625     174 -64.1801     175 -64.1456
     176 -63.2310     177 -63.0548     178 -64.4508     179 -63.1396     180 -63.0633
     181 -63.0509     182 -63.1380     183 -63.7848     184 -63.4234     185 -63.1601
     186 -63.2235     187 -63.0920     188 -63.1086     189 -63.6755     190 -63.0399
     191 -63.0915     192 -64.2646     193 -64.2508     194 -64.3480     195 -64.2753
     196 -64.2385     197 -64.2045     198 -64.3007     199 -64.2723     200 -64.3237
     201 -64.4161     202 -64.2016     203 -64.2490     204 -64.3075     205 -64.3344
     206 -64.1640     207 -64.2223     208 -42.8096



 E-fermi :  -1.6191     XC(G=0):  -6.3553     alpha+bet : -9.1563

 Fermi energy:        -1.3794565544

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7935      1.00000
      2     -23.7398      1.00000
      3     -23.7247      1.00000
      4     -23.6926      1.00000
      5     -23.6271      1.00000
      6     -23.5796      1.00000
      7     -23.5641      1.00000
      8     -23.5346      1.00000
      9     -23.4129      1.00000
     10     -23.3567      1.00000
     11     -23.3446      1.00000
     12     -23.3069      1.00000
     13     -23.3000      1.00000
     14     -23.2559      1.00000
     15     -23.2403      1.00000
     16     -23.1972      1.00000
     17     -23.0602      1.00000
     18     -23.0267      1.00000
     19     -23.0066      1.00000
     20     -22.9989      1.00000
     21     -22.9978      1.00000
     22     -22.9735      1.00000
     23     -22.9682      1.00000
     24     -22.9582      1.00000
     25     -22.9517      1.00000
     26     -22.9427      1.00000
     27     -22.9363      1.00000
     28     -22.8990      1.00000
     29     -22.6607      1.00000
     30     -22.6073      1.00000
     31     -22.5947      1.00000
     32     -22.5484      1.00000
     33     -22.4508      1.00000
     34     -22.3931      1.00000
     35     -22.3700      1.00000
     36     -22.3564      1.00000
     37     -22.3453      1.00000
     38     -22.3280      1.00000
     39     -22.3171      1.00000
     40     -22.3060      1.00000
     41     -22.2947      1.00000
     42     -22.2763      1.00000
     43     -22.2638      1.00000
     44     -22.2446      1.00000
     45     -21.9773      1.00000
     46     -21.9120      1.00000
     47     -21.9029      1.00000
     48     -21.8990      1.00000
     49     -21.8752      1.00000
     50     -21.8597      1.00000
     51     -21.8542      1.00000
     52     -21.8496      1.00000
     53     -21.8455      1.00000
     54     -21.8413      1.00000
     55     -21.8212      1.00000
     56     -21.8092      1.00000
     57     -21.8019      1.00000
     58     -21.7994      1.00000
     59     -21.7874      1.00000
     60     -21.7834      1.00000
     61     -21.7804      1.00000
     62     -21.7549      1.00000
     63     -21.7442      1.00000
     64     -21.7433      1.00000
     65     -21.7403      1.00000
     66     -21.7075      1.00000
     67     -21.6548      1.00000
     68     -21.5927      1.00000
     69     -21.5761      1.00000
     70     -21.5483      1.00000
     71     -21.4991      1.00000
     72     -21.4815      1.00000
     73     -21.4608      1.00000
     74     -21.4255      1.00000
     75     -21.4074      1.00000
     76     -21.3935      1.00000
     77     -21.3879      1.00000
     78     -21.3702      1.00000
     79     -21.3663      1.00000
     80     -21.3459      1.00000
     81     -21.3219      1.00000
     82     -21.2979      1.00000
     83     -21.2849      1.00000
     84     -21.2767      1.00000
     85     -21.2603      1.00000
     86     -21.2104      1.00000
     87     -21.1791      1.00000
     88     -21.1679      1.00000
     89     -21.1105      1.00000
     90     -21.1065      1.00000
     91     -21.0926      1.00000
     92     -21.0841      1.00000
     93     -21.0739      1.00000
     94     -21.0553      1.00000
     95     -21.0429      1.00000
     96     -21.0308      1.00000
     97     -21.0228      1.00000
     98     -21.0130      1.00000
     99     -21.0059      1.00000
    100     -21.0011      1.00000
    101     -20.9838      1.00000
    102     -20.9829      1.00000
    103     -20.9805      1.00000
    104     -20.9597      1.00000
    105     -20.9431      1.00000
    106     -20.9369      1.00000
    107     -20.9319      1.00000
    108     -20.9167      1.00000
    109     -20.9136      1.00000
    110     -20.9051      1.00000
    111     -20.9007      1.00000
    112     -20.8862      1.00000
    113     -20.8676      1.00000
    114     -20.8548      1.00000
    115     -20.8294      1.00000
    116     -20.8228      1.00000
    117     -20.7862      1.00000
    118     -20.7633      1.00000
    119     -20.7397      1.00000
    120     -20.6802      1.00000
    121     -20.6697      1.00000
    122     -20.6508      1.00000
    123     -20.6391      1.00000
    124     -20.5823      1.00000
    125     -20.5565      1.00000
    126     -20.5057      1.00000
    127     -20.4921      1.00000
    128     -20.4786      1.00000
    129     -13.5771      1.00000
    130     -13.5685      1.00000
    131     -13.5491      1.00000
    132     -13.5407      1.00000
    133     -13.5286      1.00000
    134     -13.5212      1.00000
    135     -13.5160      1.00000
    136     -13.5102      1.00000
    137     -13.5056      1.00000
    138     -13.5019      1.00000
    139     -13.4975      1.00000
    140     -13.4909      1.00000
    141     -13.4746      1.00000
    142     -13.4718      1.00000
    143     -13.4715      1.00000
    144     -13.4709      1.00000
    145     -13.4674      1.00000
    146     -13.4636      1.00000
    147     -13.4594      1.00000
    148     -13.4472      1.00000
    149     -13.4441      1.00000
    150     -13.4431      1.00000
    151     -13.4381      1.00000
    152     -13.4365      1.00000
    153     -13.4346      1.00000
    154     -13.4336      1.00000
    155     -13.4326      1.00000
    156     -13.4275      1.00000
    157     -13.4052      1.00000
    158     -13.4018      1.00000
    159     -13.4014      1.00000
    160     -13.4005      1.00000
    161     -13.3910      1.00000
    162     -13.3901      1.00000
    163     -13.3861      1.00000
    164     -13.3795      1.00000
    165     -13.3749      1.00000
    166     -13.3738      1.00000
    167     -13.3671      1.00000
    168     -13.3535      1.00000
    169     -13.3518      1.00000
    170     -13.3483      1.00000
    171     -13.3481      1.00000
    172     -13.3402      1.00000
    173     -13.3309      1.00000
    174     -13.3026      1.00000
    175     -13.2999      1.00000
    176     -13.2917      1.00000
    177     -11.5699      1.00000
    178     -11.4643      1.00000
    179     -11.4156      1.00000
    180     -11.3406      1.00000
    181     -10.9890      1.00000
    182     -10.9277      1.00000
    183     -10.8890      1.00000
    184     -10.8383      1.00000
    185     -10.7990      1.00000
    186     -10.7814      1.00000
    187     -10.7580      1.00000
    188     -10.7012      1.00000
    189     -10.6666      1.00000
    190     -10.6093      1.00000
    191     -10.5865      1.00000
    192     -10.4996      1.00000
    193     -10.2344      1.00000
    194     -10.1668      1.00000
    195     -10.1108      1.00000
    196     -10.0667      1.00000
    197     -10.0533      1.00000
    198      -9.9936      1.00000
    199      -9.9837      1.00000
    200      -9.9707      1.00000
    201      -9.9090      1.00000
    202      -9.8388      1.00000
    203      -9.8028      1.00000
    204      -9.7462      1.00000
    205      -9.6013      1.00000
    206      -9.5163      1.00000
    207      -9.3504      1.00000
    208      -9.2542      1.00000
    209      -9.1104      1.00000
    210      -9.1028      1.00000
    211      -9.0245      1.00000
    212      -8.9403      1.00000
    213      -8.8873      1.00000
    214      -8.8678      1.00000
    215      -8.8557      1.00000
    216      -8.8181      1.00000
    217      -8.7969      1.00000
    218      -8.7750      1.00000
    219      -8.7661      1.00000
    220      -8.7508      1.00000
    221      -8.6268      1.00000
    222      -8.5736      1.00000
    223      -8.4504      1.00000
    224      -8.4031      1.00000
    225      -8.3700      1.00000
    226      -8.1961      1.00000
    227      -8.1836      1.00000
    228      -8.1183      1.00000
    229      -8.0295      1.00000
    230      -8.0129      1.00000
    231      -8.0013      1.00000
    232      -7.9845      1.00000
    233      -7.9739      1.00000
    234      -7.9497      1.00000
    235      -7.9174      1.00000
    236      -7.9032      1.00000
    237      -7.8920      1.00000
    238      -7.8614      1.00000
    239      -7.8451      1.00000
    240      -7.8271      1.00000
    241      -7.8102      1.00000
    242      -7.7792      1.00000
    243      -7.7717      1.00000
    244      -7.7268      1.00000
    245      -7.7128      1.00000
    246      -7.6951      1.00000
    247      -7.6805      1.00000
    248      -7.6423      1.00000
    249      -7.5869      1.00000
    250      -7.5570      1.00000
    251      -7.5466      1.00000
    252      -7.5175      1.00000
    253      -7.4894      1.00000
    254      -7.4638      1.00000
    255      -7.4554      1.00000
    256      -7.4253      1.00000
    257      -7.4078      1.00000
    258      -7.3650      1.00000
    259      -7.3469      1.00000
    260      -7.3319      1.00000
    261      -7.2640      1.00000
    262      -7.0000      1.00000
    263      -6.9164      1.00000
    264      -6.8635      1.00000
    265      -6.8131      1.00000
    266      -6.7878      1.00000
    267      -6.7841      1.00000
    268      -6.7654      1.00000
    269      -6.7400      1.00000
    270      -6.7265      1.00000
    271      -6.7086      1.00000
    272      -6.6719      1.00000
    273      -6.6627      1.00000
    274      -6.6524      1.00000
    275      -6.6310      1.00000
    276      -6.6059      1.00000
    277      -6.5897      1.00000
    278      -6.5490      1.00000
    279      -6.5463      1.00000
    280      -6.5444      1.00000
    281      -6.5103      1.00000
    282      -6.4905      1.00000
    283      -6.4845      1.00000
    284      -6.4538      1.00000
    285      -6.4226      1.00000
    286      -6.4048      1.00000
    287      -6.3807      1.00000
    288      -6.3784      1.00000
    289      -6.3757      1.00000
    290      -6.3121      1.00000
    291      -6.3098      1.00000
    292      -6.3043      1.00000
    293      -6.2598      1.00000
    294      -6.2211      1.00000
    295      -6.2202      1.00000
    296      -6.2121      1.00000
    297      -6.1950      1.00000
    298      -6.1767      1.00000
    299      -6.1510      1.00000
    300      -6.1260      1.00000
    301      -6.1193      1.00000
    302      -6.1021      1.00000
    303      -6.0698      1.00000
    304      -6.0563      1.00000
    305      -6.0375      1.00000
    306      -6.0212      1.00000
    307      -5.9948      1.00000
    308      -5.9483      1.00000
    309      -5.9312      1.00000
    310      -5.8760      1.00000
    311      -5.8313      1.00000
    312      -5.7897      1.00000
    313      -5.7657      1.00000
    314      -5.7406      1.00000
    315      -5.7097      1.00000
    316      -5.7012      1.00000
    317      -5.6497      1.00000
    318      -5.5854      1.00000
    319      -5.5232      1.00000
    320      -5.5006      1.00000
    321      -5.4926      1.00000
    322      -5.4176      1.00000
    323      -5.3958      1.00000
    324      -5.3814      1.00000
    325      -5.3536      1.00000
    326      -5.3507      1.00000
    327      -5.3220      1.00000
    328      -5.3142      1.00000
    329      -5.2885      1.00000
    330      -5.2697      1.00000
    331      -5.2418      1.00000
    332      -5.2286      1.00000
    333      -5.2072      1.00000
    334      -5.1620      1.00000
    335      -5.1305      1.00000
    336      -5.1235      1.00000
    337      -5.1199      1.00000
    338      -5.0638      1.00000
    339      -5.0493      1.00000
    340      -5.0220      1.00000
    341      -4.9883      1.00000
    342      -4.9806      1.00000
    343      -4.9705      1.00000
    344      -4.9522      1.00000
    345      -4.9370      1.00000
    346      -4.9226      1.00000
    347      -4.9152      1.00000
    348      -4.8934      1.00000
    349      -4.8769      1.00000
    350      -4.8468      1.00000
    351      -4.8431      1.00000
    352      -4.8285      1.00000
    353      -4.8179      1.00000
    354      -4.8168      1.00000
    355      -4.7984      1.00000
    356      -4.7908      1.00000
    357      -4.7804      1.00000
    358      -4.7714      1.00000
    359      -4.7436      1.00000
    360      -4.7109      1.00000
    361      -4.7066      1.00000
    362      -4.6968      1.00000
    363      -4.6798      1.00000
    364      -4.6741      1.00000
    365      -4.6604      1.00000
    366      -4.6520      1.00000
    367      -4.6493      1.00000
    368      -4.6179      1.00000
    369      -4.5989      1.00000
    370      -4.5844      1.00000
    371      -4.5638      1.00000
    372      -4.5440      1.00000
    373      -4.5353      1.00000
    374      -4.5301      1.00000
    375      -4.4977      1.00000
    376      -4.4895      1.00000
    377      -4.4774      1.00000
    378      -4.4704      1.00000
    379      -4.4635      1.00000
    380      -4.4502      1.00000
    381      -4.4363      1.00000
    382      -4.4314      1.00000
    383      -4.4246      1.00000
    384      -4.4098      1.00000
    385      -4.3959      1.00000
    386      -4.3935      1.00000
    387      -4.3769      1.00000
    388      -4.3531      1.00000
    389      -4.3351      1.00000
    390      -4.3224      1.00000
    391      -4.3039      1.00000
    392      -4.2949      1.00000
    393      -4.2812      1.00000
    394      -4.2689      1.00000
    395      -4.2478      1.00000
    396      -4.2376      1.00000
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    733      11.8416      0.00000
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    736      11.8792      0.00000
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    745      12.0273      0.00000
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    765      12.4054      0.00000
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    767      12.4887      0.00000
    768      12.5815      0.00000
 Fermi energy:        -1.6190830815

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7939      1.00000
      2     -23.7363      1.00000
      3     -23.7186      1.00000
      4     -23.6847      1.00000
      5     -23.6257      1.00000
      6     -23.5731      1.00000
      7     -23.5637      1.00000
      8     -23.5316      1.00000
      9     -23.4228      1.00000
     10     -23.3577      1.00000
     11     -23.3280      1.00000
     12     -23.2957      1.00000
     13     -23.2860      1.00000
     14     -23.2483      1.00000
     15     -23.2351      1.00000
     16     -23.1945      1.00000
     17     -23.0607      1.00000
     18     -23.0307      1.00000
     19     -23.0027      1.00000
     20     -22.9918      1.00000
     21     -22.9899      1.00000
     22     -22.9692      1.00000
     23     -22.9682      1.00000
     24     -22.9499      1.00000
     25     -22.9429      1.00000
     26     -22.9399      1.00000
     27     -22.9330      1.00000
     28     -22.8968      1.00000
     29     -22.6598      1.00000
     30     -22.5960      1.00000
     31     -22.5827      1.00000
     32     -22.5327      1.00000
     33     -22.4471      1.00000
     34     -22.3867      1.00000
     35     -22.3650      1.00000
     36     -22.3537      1.00000
     37     -22.3455      1.00000
     38     -22.3188      1.00000
     39     -22.3128      1.00000
     40     -22.3033      1.00000
     41     -22.2925      1.00000
     42     -22.2666      1.00000
     43     -22.2589      1.00000
     44     -22.2400      1.00000
     45     -21.9851      1.00000
     46     -21.9152      1.00000
     47     -21.9017      1.00000
     48     -21.8928      1.00000
     49     -21.8662      1.00000
     50     -21.8588      1.00000
     51     -21.8528      1.00000
     52     -21.8471      1.00000
     53     -21.8437      1.00000
     54     -21.8186      1.00000
     55     -21.8084      1.00000
     56     -21.8052      1.00000
     57     -21.7987      1.00000
     58     -21.7978      1.00000
     59     -21.7855      1.00000
     60     -21.7816      1.00000
     61     -21.7790      1.00000
     62     -21.7434      1.00000
     63     -21.7433      1.00000
     64     -21.7397      1.00000
     65     -21.7085      1.00000
     66     -21.7058      1.00000
     67     -21.6089      1.00000
     68     -21.5563      1.00000
     69     -21.5339      1.00000
     70     -21.4890      1.00000
     71     -21.4749      1.00000
     72     -21.4416      1.00000
     73     -21.4164      1.00000
     74     -21.4155      1.00000
     75     -21.3779      1.00000
     76     -21.3687      1.00000
     77     -21.3559      1.00000
     78     -21.3188      1.00000
     79     -21.2965      1.00000
     80     -21.2927      1.00000
     81     -21.2790      1.00000
     82     -21.2602      1.00000
     83     -21.2383      1.00000
     84     -21.1888      1.00000
     85     -21.1706      1.00000
     86     -21.1592      1.00000
     87     -21.1094      1.00000
     88     -21.0989      1.00000
     89     -21.0815      1.00000
     90     -21.0746      1.00000
     91     -21.0673      1.00000
     92     -21.0495      1.00000
     93     -21.0321      1.00000
     94     -21.0218      1.00000
     95     -21.0188      1.00000
     96     -21.0091      1.00000
     97     -21.0018      1.00000
     98     -20.9914      1.00000
     99     -20.9830      1.00000
    100     -20.9787      1.00000
    101     -20.9731      1.00000
    102     -20.9655      1.00000
    103     -20.9498      1.00000
    104     -20.9388      1.00000
    105     -20.9312      1.00000
    106     -20.9230      1.00000
    107     -20.9112      1.00000
    108     -20.9036      1.00000
    109     -20.9002      1.00000
    110     -20.8960      1.00000
    111     -20.8908      1.00000
    112     -20.8816      1.00000
    113     -20.8653      1.00000
    114     -20.8532      1.00000
    115     -20.8261      1.00000
    116     -20.8202      1.00000
    117     -20.7620      1.00000
    118     -20.7398      1.00000
    119     -20.7364      1.00000
    120     -20.6798      1.00000
    121     -20.6695      1.00000
    122     -20.6489      1.00000
    123     -20.5808      1.00000
    124     -20.5734      1.00000
    125     -20.5551      1.00000
    126     -20.5053      1.00000
    127     -20.4926      1.00000
    128     -20.4767      1.00000
    129     -13.5777      1.00000
    130     -13.5684      1.00000
    131     -13.5493      1.00000
    132     -13.5406      1.00000
    133     -13.5286      1.00000
    134     -13.5213      1.00000
    135     -13.5160      1.00000
    136     -13.5103      1.00000
    137     -13.5060      1.00000
    138     -13.5021      1.00000
    139     -13.4976      1.00000
    140     -13.4901      1.00000
    141     -13.4746      1.00000
    142     -13.4719      1.00000
    143     -13.4716      1.00000
    144     -13.4710      1.00000
    145     -13.4674      1.00000
    146     -13.4636      1.00000
    147     -13.4595      1.00000
    148     -13.4469      1.00000
    149     -13.4442      1.00000
    150     -13.4431      1.00000
    151     -13.4381      1.00000
    152     -13.4365      1.00000
    153     -13.4346      1.00000
    154     -13.4335      1.00000
    155     -13.4326      1.00000
    156     -13.4275      1.00000
    157     -13.4052      1.00000
    158     -13.4018      1.00000
    159     -13.4014      1.00000
    160     -13.4005      1.00000
    161     -13.3910      1.00000
    162     -13.3901      1.00000
    163     -13.3861      1.00000
    164     -13.3795      1.00000
    165     -13.3749      1.00000
    166     -13.3738      1.00000
    167     -13.3671      1.00000
    168     -13.3535      1.00000
    169     -13.3518      1.00000
    170     -13.3483      1.00000
    171     -13.3481      1.00000
    172     -13.3402      1.00000
    173     -13.3309      1.00000
    174     -13.3026      1.00000
    175     -13.2999      1.00000
    176     -13.2917      1.00000
    177     -11.5628      1.00000
    178     -11.4495      1.00000
    179     -11.3872      1.00000
    180     -11.3299      1.00000
    181     -10.9717      1.00000
    182     -10.9261      1.00000
    183     -10.8412      1.00000
    184     -10.8077      1.00000
    185     -10.7945      1.00000
    186     -10.7557      1.00000
    187     -10.7236      1.00000
    188     -10.6805      1.00000
    189     -10.6551      1.00000
    190     -10.5941      1.00000
    191     -10.5556      1.00000
    192     -10.4820      1.00000
    193     -10.1663      1.00000
    194     -10.1287      1.00000
    195     -10.0684      1.00000
    196     -10.0502      1.00000
    197     -10.0427      1.00000
    198      -9.9853      1.00000
    199      -9.9420      1.00000
    200      -9.9041      1.00000
    201      -9.8515      1.00000
    202      -9.8011      1.00000
    203      -9.7932      1.00000
    204      -9.7449      1.00000
    205      -9.2445      1.00000
    206      -9.0650      1.00000
    207      -8.9947      1.00000
    208      -8.9584      1.00000
    209      -8.9197      1.00000
    210      -8.8830      1.00000
    211      -8.8383      1.00000
    212      -8.8201      1.00000
    213      -8.7949      1.00000
    214      -8.7702      1.00000
    215      -8.7610      1.00000
    216      -8.6542      1.00000
    217      -8.5993      1.00000
    218      -8.4687      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.306  -0.004  -0.014 -13.334  -0.003  -0.012  -0.001   0.002
 -0.004 -14.320  -0.004  -0.003 -13.347  -0.003  -0.002   0.003
 -0.014  -0.004 -14.326  -0.012  -0.003 -13.352   0.001  -0.001
-13.334  -0.003  -0.012 -12.426  -0.003  -0.011  -0.001   0.002
 -0.003 -13.347  -0.003  -0.003 -12.438  -0.003  -0.002   0.003
 -0.012  -0.003 -13.352  -0.011  -0.003 -12.442   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.710
 -0.002   0.000   0.002  -0.002   0.000   0.002   0.003  -0.007
  0.005   0.000   0.000   0.004   0.000   0.000   0.001  -0.002
 -0.001   0.005   0.002  -0.001   0.005   0.002   0.001  -0.001
  0.000  -0.001   0.006   0.000  -0.001   0.006   0.001  -0.002
 -0.001   0.001  -0.002  -0.001   0.001  -0.002   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.306  -0.004  -0.014 -13.334  -0.003  -0.012  -0.001   0.001
 -0.004 -14.320  -0.004  -0.003 -13.347  -0.003  -0.002   0.003
 -0.014  -0.004 -14.325  -0.012  -0.003 -13.352   0.001  -0.001
-13.334  -0.003  -0.012 -12.426  -0.003  -0.011  -0.001   0.001
 -0.003 -13.347  -0.003  -0.003 -12.438  -0.003  -0.002   0.003
 -0.012  -0.003 -13.352  -0.011  -0.003 -12.442   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.710
 -0.002   0.000   0.002  -0.002   0.000   0.002   0.003  -0.007
  0.005   0.000   0.000   0.004   0.000   0.000   0.001  -0.002
 -0.001   0.005   0.002  -0.001   0.005   0.002   0.001  -0.001
  0.000  -0.001   0.006   0.000  -0.001   0.006   0.001  -0.002
 -0.001   0.001  -0.002  -0.001   0.001  -0.002   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.763   0.061  -0.141  -0.774  -0.067   0.129   0.028   0.003   0.010  -0.001   0.018  -0.004  -0.007
  0.061   2.598  -0.018  -0.067  -0.621   0.014  -0.060   0.002  -0.005   0.027  -0.016  -0.001  -0.011
 -0.141  -0.018   2.494   0.129   0.014  -0.521   0.034  -0.000  -0.014  -0.004  -0.011  -0.027   0.007
 -0.774  -0.067   0.129   0.795   0.073  -0.116  -0.027  -0.002  -0.008  -0.002  -0.016   0.004   0.007
 -0.067  -0.621   0.014   0.073   0.656  -0.009   0.068   0.003   0.004  -0.026   0.013   0.001   0.009
  0.129   0.014  -0.521  -0.116  -0.009   0.561  -0.037  -0.002   0.011   0.003   0.009   0.021  -0.005
  0.028  -0.060   0.034  -0.027   0.068  -0.037   0.231   0.012  -0.009   0.006  -0.001  -0.001  -0.010
  0.003   0.002  -0.000  -0.002   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.014  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
 -0.001   0.027  -0.004  -0.002  -0.026   0.003   0.006   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.018  -0.016  -0.011  -0.016   0.013   0.009  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.001  -0.027   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.007  -0.011   0.007   0.007   0.009  -0.005  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.005   0.000  -0.004  -0.005  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.004  -0.005  -0.000   0.005   0.005   0.000  -0.004  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.003   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.034   6.035   0.032   6.101
    4        0.034   6.036   0.032   6.102
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.101
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.098
   13        0.033   6.032   0.031   6.095
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.424   0.470   0.000   0.893
   22        0.423   0.468   0.000   0.892
   23        0.423   0.467   0.000   0.889
   24        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.423   0.468   0.000   0.891
   27        0.424   0.469   0.000   0.893
   28        0.423   0.468   0.000   0.891
   29        0.423   0.467   0.000   0.890
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.691
   33        0.664   1.026   0.000   1.690
   34        0.664   1.024   0.000   1.688
   35        0.663   1.022   0.000   1.684
   36        0.663   1.025   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.025   0.000   1.689
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.694
   41        0.663   1.024   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.690
   44        0.666   1.030   0.000   1.696
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.026   0.000   1.690
   48        0.667   1.030   0.000   1.696
   49        0.668   1.029   0.000   1.697
   50        0.665   1.026   0.000   1.691
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.691
   53        0.666   1.029   0.000   1.695
   54        0.666   1.027   0.000   1.692
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.665   1.027   0.000   1.692
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.692
   62        0.665   1.025   0.000   1.690
   63        0.665   1.025   0.000   1.691
   64        0.669   1.032   0.000   1.702
   65        0.668   1.027   0.000   1.695
   66        0.667   1.027   0.000   1.694
   67        0.667   1.025   0.000   1.692
   68        0.667   1.025   0.000   1.692
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.025   0.000   1.692
   72        0.667   1.027   0.000   1.694
   73        0.667   1.026   0.000   1.693
   74        0.669   1.032   0.000   1.701
   75        0.667   1.025   0.000   1.692
   76        0.667   1.024   0.000   1.691
   77        0.666   1.022   0.000   1.687
   78        0.667   1.027   0.000   1.694
   79        0.667   1.031   0.000   1.698
   80        1.558   3.700   0.000   5.258
   81        1.556   3.696   0.000   5.253
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.637   0.000   5.199
   85        1.557   3.696   0.000   5.253
   86        1.556   3.695   0.000   5.252
   87        1.556   3.695   0.000   5.252
   88        1.557   3.697   0.000   5.253
   89        1.557   3.699   0.000   5.255
   90        1.556   3.695   0.000   5.252
   91        1.556   3.694   0.000   5.250
   92        1.556   3.695   0.000   5.252
   93        1.557   3.695   0.000   5.252
   94        1.557   3.699   0.000   5.255
   95        1.557   3.697   0.000   5.254
   96        1.558   3.731   0.000   5.290
   97        1.558   3.731   0.000   5.289
   98        1.557   3.729   0.000   5.286
   99        1.557   3.727   0.000   5.284
  100        1.557   3.727   0.000   5.284
  101        1.557   3.729   0.000   5.286
  102        1.557   3.727   0.000   5.283
  103        1.557   3.729   0.000   5.286
  104        1.557   3.729   0.000   5.286
  105        1.557   3.728   0.000   5.285
  106        1.559   3.723   0.000   5.282
  107        1.557   3.729   0.000   5.287
  108        1.557   3.726   0.000   5.283
  109        1.557   3.728   0.000   5.285
  110        1.557   3.728   0.000   5.285
  111        1.557   3.727   0.000   5.285
  112        1.558   3.704   0.000   5.262
  113        1.563   3.629   0.000   5.191
  114        1.557   3.701   0.000   5.258
  115        1.557   3.697   0.000   5.255
  116        1.558   3.695   0.000   5.253
  117        1.557   3.701   0.000   5.259
  118        1.557   3.704   0.000   5.261
  119        1.557   3.701   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.698   0.000   5.255
  122        1.558   3.703   0.000   5.260
  123        1.558   3.705   0.000   5.263
  124        1.557   3.701   0.000   5.258
  125        1.557   3.702   0.000   5.259
  126        1.557   3.696   0.000   5.253
  127        1.557   3.701   0.000   5.258
  128        1.556   3.745   0.000   5.301
  129        1.555   3.742   0.000   5.298
  130        1.556   3.747   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.555   3.745   0.000   5.301
  133        1.556   3.747   0.000   5.303
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.747   0.000   5.303
  138        1.556   3.752   0.000   5.307
  139        1.555   3.746   0.000   5.301
  140        1.556   3.745   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.747   0.000   5.303
  144        1.570   3.592   0.000   5.162
  145        1.561   3.694   0.000   5.254
  146        1.560   3.679   0.000   5.239
  147        1.559   3.688   0.000   5.248
  148        1.559   3.688   0.000   5.247
  149        1.563   3.666   0.000   5.229
  150        1.559   3.687   0.000   5.246
  151        1.559   3.689   0.000   5.248
  152        1.560   3.679   0.000   5.239
  153        1.559   3.687   0.000   5.247
  154        1.560   3.689   0.000   5.250
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.246
  157        1.559   3.685   0.000   5.244
  158        1.559   3.687   0.000   5.246
  159        1.563   3.663   0.000   5.226
  160        1.562   3.726   0.000   5.287
  161        1.562   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.724   0.000   5.285
  164        1.561   3.724   0.000   5.285
  165        1.561   3.726   0.000   5.288
  166        1.561   3.724   0.000   5.285
  167        1.561   3.725   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.286
  171        1.562   3.726   0.000   5.287
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.726   0.000   5.287
  176        1.560   3.687   0.000   5.247
  177        1.560   3.696   0.000   5.255
  178        1.571   3.580   0.000   5.151
  179        1.560   3.695   0.000   5.255
  180        1.560   3.696   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.694   0.000   5.254
  183        1.564   3.665   0.000   5.229
  184        1.560   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.256
  186        1.560   3.685   0.000   5.246
  187        1.560   3.697   0.000   5.256
  188        1.560   3.694   0.000   5.254
  189        1.562   3.670   0.000   5.232
  190        1.560   3.695   0.000   5.255
  191        1.560   3.697   0.000   5.257
  192        1.559   3.733   0.000   5.292
  193        1.560   3.734   0.000   5.293
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.735   0.000   5.294
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.294
  201        1.560   3.738   0.000   5.298
  202        1.560   3.733   0.000   5.292
  203        1.560   3.735   0.000   5.295
  204        1.560   3.734   0.000   5.294
  205        1.561   3.738   0.000   5.298
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.293
  208        0.458   0.700   5.765   6.924
--------------------------------------------------
tot        238.809 628.467   6.265 873.542



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.001   0.000  -0.001
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.001  -0.002   0.000  -0.003
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000  -0.001   0.000  -0.001
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.002   0.000  -0.003
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.001
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.003   0.000  -0.004
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.001   0.000  -0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.001  -0.004   0.000  -0.005
   80       -0.000  -0.002   0.000  -0.002
   81        0.000   0.005   0.000   0.005
   82        0.000   0.001   0.000   0.001
   83        0.000   0.000   0.000   0.000
   84        0.009   0.110   0.000   0.119
   85        0.000   0.001   0.000   0.001
   86        0.000   0.002   0.000   0.002
   87        0.000   0.000   0.000   0.000
   88        0.000   0.001   0.000   0.001
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.003   0.000   0.003
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.001   0.000   0.001
   96       -0.000  -0.008   0.000  -0.009
   97        0.000   0.002   0.000   0.002
   98        0.000   0.002   0.000   0.002
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.005   0.000   0.005
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.002   0.000   0.002
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.015   0.000  -0.015
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.007   0.000   0.007
  112       -0.000  -0.001   0.000  -0.001
  113        0.009   0.086   0.000   0.095
  114        0.000   0.000   0.000   0.000
  115        0.000   0.008   0.000   0.008
  116        0.000   0.018   0.000   0.019
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.008   0.000   0.008
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.014   0.000   0.015
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129        0.000   0.000   0.000   0.000
  130        0.000   0.002   0.000   0.002
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.004   0.000   0.004
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.002   0.000   0.002
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.007   0.000  -0.007
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.005   0.000   0.005
  144        0.006  -0.005   0.000   0.001
  145        0.000   0.001   0.000   0.001
  146        0.000   0.022   0.000   0.022
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.062   0.000   0.063
  150        0.000   0.001   0.000   0.001
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.020   0.000   0.021
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155        0.000   0.000   0.000   0.000
  156        0.000   0.001   0.000   0.001
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.002   0.070   0.000   0.072
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.003   0.000  -0.003
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.001   0.000   0.001
  164        0.000   0.003   0.000   0.003
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.001   0.000   0.001
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.002   0.000   0.002
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.021   0.000   0.021
  177        0.000   0.000   0.000   0.000
  178        0.006  -0.041   0.000  -0.035
  179        0.000   0.000   0.000   0.001
  180        0.000   0.000   0.000   0.001
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.001   0.000   0.001
  183        0.002   0.082   0.000   0.084
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.001   0.023   0.000   0.024
  187        0.000   0.000   0.000   0.000
  188        0.000   0.001   0.000   0.001
  189        0.001   0.062   0.000   0.063
  190        0.000   0.001   0.000   0.001
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.001   0.000   0.001
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.002   0.000   0.002
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.001   0.000  -0.001
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.001   0.000   0.001
  204        0.000   0.003   0.000   0.003
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.013   0.067   4.091   4.171
--------------------------------------------------
tot          0.060   0.668   4.090   4.818

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    154.4644: real time    155.3968
    FORNL :  cpu time      0.6881: real time      0.6923
    STRESS:  cpu time      2.1159: real time      2.1258
    FORCOR:  cpu time      0.2121: real time      0.2132
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14540.08769-13323.49578-14533.23523   333.07385  -207.22154   913.23137
  Hartree  8688.40445  9754.95134  8660.95788   203.32219  -163.93762   712.54709
  E(xc)   -3260.91587 -3256.89969 -3259.84619    -1.03094    -0.08381     0.20370
  Local   -9994.15515-12251.21457 -9947.88708  -529.98661   376.83491 -1619.60359
  n-local  -531.23022  -581.94155  -550.04081    13.84265     0.61059    -1.58409
  augment   651.82243   657.53771   653.64390    -4.06966     0.03509    -1.08536
  Kinetic 19620.47577 19628.33494 19621.55213   -12.75332     5.53105    -3.50222
  Fock    -3082.49283 -3078.24582 -3081.98900     0.46414    -1.23752     0.98285
  -------------------------------------------------------------------------------------
  Total     -50.95874   -53.75305   -39.62403     2.86230    10.53114     1.18975
  in kB     -26.93887   -28.41605   -20.94687     1.51313     5.56719     0.62895
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.391E+01 -.232E+02 0.293E+02   -.417E+01 0.234E+02 -.287E+02   0.202E+00 -.397E-01 -.452E+00
   0.189E+01 -.688E+01 0.190E+02   -.217E+01 0.667E+01 -.185E+02   0.218E+00 0.174E+00 -.375E+00
   -.902E+01 0.179E+02 0.333E+02   0.905E+01 -.185E+02 -.328E+02   0.403E-01 0.368E+00 -.364E+00
   0.371E+01 -.785E+01 0.286E+02   -.405E+01 0.745E+01 -.280E+02   0.240E+00 0.281E+00 -.393E+00
   0.546E+01 -.656E+01 0.299E+02   -.575E+01 0.634E+01 -.293E+02   0.208E+00 0.166E+00 -.423E+00
   0.590E+01 -.379E+01 0.238E+02   -.621E+01 0.385E+01 -.232E+02   0.222E+00 0.208E-01 -.425E+00
   0.734E+01 -.285E+01 0.272E+02   -.786E+01 0.247E+01 -.268E+02   0.349E+00 0.260E+00 -.338E+00
   0.593E+01 -.612E+01 0.268E+02   -.602E+01 0.560E+01 -.264E+02   0.110E+00 0.338E+00 -.328E+00
   -.204E+00 0.215E+01 -.236E+02   0.355E+00 -.184E+01 0.232E+02   -.132E+00 -.224E+00 0.345E+00
   -.795E+00 0.706E+01 -.282E+02   0.106E+01 -.676E+01 0.277E+02   -.194E+00 -.214E+00 0.353E+00
   -.510E+01 0.105E+02 -.236E+02   0.528E+01 -.104E+02 0.229E+02   -.145E+00 -.787E-01 0.512E+00
   -.278E+01 0.614E+01 -.272E+02   0.304E+01 -.590E+01 0.267E+02   -.204E+00 -.187E+00 0.398E+00
   -.853E+01 0.116E+01 -.225E+02   0.895E+01 -.803E+00 0.220E+02   -.295E+00 -.249E+00 0.357E+00
   -.157E+02 0.118E+02 -.542E+02   0.159E+02 -.114E+02 0.539E+02   -.116E+00 -.315E+00 0.310E+00
   -.340E+01 0.842E+01 -.269E+02   0.377E+01 -.815E+01 0.263E+02   -.263E+00 -.210E+00 0.431E+00
   -.610E+01 0.160E+01 -.274E+02   0.639E+01 -.163E+01 0.268E+02   -.211E+00 -.322E-01 0.413E+00
   -.146E+02 -.393E+01 -.617E+01   0.136E+02 0.361E+01 0.534E+01   0.107E+01 0.368E+00 0.949E+00
   -.122E+02 -.716E+01 -.583E+01   0.115E+02 0.644E+01 0.511E+01   0.635E+00 0.798E+00 0.700E+00
   -.121E+02 -.779E+01 -.659E+01   0.115E+02 0.700E+01 0.580E+01   0.771E+00 0.858E+00 0.908E+00
   -.111E+02 -.823E+01 -.529E+01   0.106E+02 0.756E+01 0.449E+01   0.666E+00 0.715E+00 0.895E+00
   -.111E+02 -.655E+01 -.632E+01   0.108E+02 0.607E+01 0.609E+01   0.472E+00 0.591E+00 0.363E+00
   -.121E+02 -.604E+01 -.533E+01   0.112E+02 0.540E+01 0.454E+01   0.930E+00 0.723E+00 0.832E+00
   -.125E+02 -.684E+01 -.595E+01   0.116E+02 0.619E+01 0.516E+01   0.856E+00 0.637E+00 0.874E+00
   0.124E+02 0.780E+01 0.609E+01   -.118E+02 -.710E+01 -.541E+01   -.636E+00 -.741E+00 -.661E+00
   0.131E+02 0.547E+01 0.600E+01   -.124E+02 -.484E+01 -.517E+01   -.772E+00 -.713E+00 -.964E+00
   0.140E+02 0.642E+01 0.824E+01   -.136E+02 -.577E+01 -.823E+01   -.497E+00 -.760E+00 0.477E-01
   0.133E+02 0.872E+01 0.557E+01   -.125E+02 -.810E+01 -.464E+01   -.817E+00 -.669E+00 -.106E+01
   0.123E+02 0.749E+01 0.494E+01   -.114E+02 -.676E+01 -.422E+01   -.982E+00 -.810E+00 -.783E+00
   0.105E+02 0.152E+01 0.319E+01   -.969E+01 -.887E+00 -.223E+01   -.947E+00 -.798E+00 -.104E+01
   0.127E+02 0.729E+01 0.733E+01   -.118E+02 -.656E+01 -.658E+01   -.104E+01 -.828E+00 -.809E+00
   0.112E+02 0.932E+01 0.201E+01   -.106E+02 -.872E+01 -.193E+01   -.693E+00 -.632E+00 -.230E+00
   -.188E+02 -.133E+02 -.187E+02   0.212E+02 0.136E+02 0.182E+02   -.231E+01 -.155E+00 0.630E+00
   -.155E+02 -.176E+02 -.215E+02   0.179E+02 0.184E+02 0.210E+02   -.236E+01 -.817E+00 0.540E+00
   -.222E+02 -.130E+02 -.122E+02   0.247E+02 0.126E+02 0.113E+02   -.232E+01 0.372E+00 0.102E+01
   -.195E+02 -.577E+01 -.221E+02   0.214E+02 0.579E+01 0.218E+02   -.177E+01 0.505E-01 0.223E+00
   -.194E+02 -.106E+02 -.185E+02   0.213E+02 0.110E+02 0.179E+02   -.172E+01 -.361E+00 0.711E+00
   -.192E+02 -.132E+02 -.172E+02   0.214E+02 0.139E+02 0.168E+02   -.203E+01 -.631E+00 0.355E+00
   -.176E+02 -.130E+02 -.155E+02   0.196E+02 0.131E+02 0.151E+02   -.196E+01 -.887E-02 0.487E+00
   -.179E+02 -.114E+02 -.186E+02   0.204E+02 0.112E+02 0.179E+02   -.235E+01 0.260E+00 0.709E+00
   0.271E+02 0.117E+02 0.196E+02   -.301E+02 -.115E+02 -.188E+02   0.298E+01 -.295E+00 -.790E+00
   0.211E+02 0.125E+02 0.181E+02   -.228E+02 -.126E+02 -.176E+02   0.160E+01 0.128E+00 -.476E+00
   0.188E+02 0.139E+02 0.189E+02   -.212E+02 -.143E+02 -.182E+02   0.235E+01 0.333E+00 -.748E+00
   0.184E+02 0.119E+02 0.182E+02   -.207E+02 -.124E+02 -.178E+02   0.229E+01 0.372E+00 -.386E+00
   0.167E+01 0.106E+02 0.185E+02   -.287E+01 -.108E+02 -.179E+02   0.102E+01 0.140E+00 -.662E+00
   0.184E+02 0.128E+02 0.174E+02   -.208E+02 -.126E+02 -.167E+02   0.232E+01 -.219E+00 -.747E+00
   0.193E+02 0.111E+02 0.187E+02   -.211E+02 -.115E+02 -.181E+02   0.170E+01 0.324E+00 -.688E+00
   0.191E+02 0.103E+02 0.170E+02   -.212E+02 -.109E+02 -.164E+02   0.191E+01 0.600E+00 -.531E+00
   -.759E+01 0.690E+01 -.233E+02   0.101E+02 -.632E+01 0.204E+02   -.234E+01 -.574E+00 0.290E+01
   0.305E+01 0.552E+01 -.368E+02   -.137E+01 -.555E+01 0.354E+02   -.141E+01 -.507E-01 0.119E+01
   -.101E+02 0.114E+02 -.232E+02   0.124E+02 -.114E+02 0.204E+02   -.220E+01 -.655E-01 0.293E+01
   -.932E+01 0.828E+01 -.266E+02   0.114E+02 -.851E+01 0.241E+02   -.198E+01 0.229E+00 0.237E+01
   -.920E+01 0.835E+01 -.247E+02   0.110E+02 -.818E+01 0.227E+02   -.171E+01 -.205E+00 0.207E+01
   -.127E+02 0.836E+01 -.289E+02   0.148E+02 -.781E+01 0.259E+02   -.207E+01 -.614E+00 0.290E+01
   -.614E+01 0.977E+01 -.251E+02   0.855E+01 -.980E+01 0.223E+02   -.242E+01 -.184E-01 0.288E+01
   -.742E+01 0.935E+01 -.243E+02   0.985E+01 -.948E+01 0.218E+02   -.232E+01 0.139E+00 0.233E+01
   0.131E+02 -.134E+02 0.271E+02   -.155E+02 0.135E+02 -.243E+02   0.239E+01 -.207E-01 -.285E+01
   0.934E+01 -.853E+01 0.227E+02   -.115E+02 0.869E+01 -.204E+02   0.202E+01 -.116E+00 -.216E+01
   0.937E+01 -.401E+01 0.257E+02   -.119E+02 0.310E+01 -.225E+02   0.247E+01 0.941E+00 -.315E+01
   0.691E+01 -.101E+02 0.272E+02   -.935E+01 0.976E+01 -.250E+02   0.244E+01 0.426E+00 -.222E+01
   0.137E+01 -.161E+02 0.255E+02   -.373E+01 0.162E+02 -.228E+02   0.228E+01 -.162E+00 -.279E+01
   0.707E+01 -.753E+01 0.227E+02   -.952E+01 0.777E+01 -.202E+02   0.233E+01 -.291E+00 -.237E+01
   0.827E+01 -.670E+01 0.251E+02   -.101E+02 0.649E+01 -.229E+02   0.167E+01 0.250E+00 -.213E+01
   0.830E+01 -.109E+02 0.266E+02   -.105E+02 0.102E+02 -.236E+02   0.209E+01 0.800E+00 -.293E+01
   0.241E+01 -.241E+02 0.400E+01   -.566E+01 0.226E+02 -.427E+01   0.325E+01 0.146E+01 0.122E+00
   0.221E+00 -.105E+02 -.152E+02   -.364E+01 0.851E+01 0.177E+02   0.349E+01 0.214E+01 -.258E+01
   0.242E+00 -.144E+02 -.120E+02   -.325E+01 0.125E+02 0.137E+02   0.292E+01 0.184E+01 -.163E+01
   0.133E+01 -.191E+02 -.131E+02   -.467E+01 0.168E+02 0.151E+02   0.345E+01 0.232E+01 -.217E+01
   0.835E+00 -.197E+02 -.112E+02   -.399E+01 0.175E+02 0.132E+02   0.319E+01 0.217E+01 -.198E+01
   0.257E+01 -.157E+02 -.146E+02   -.490E+01 0.141E+02 0.160E+02   0.238E+01 0.167E+01 -.149E+01
   0.101E+01 -.151E+02 -.111E+02   -.440E+01 0.132E+02 0.131E+02   0.344E+01 0.197E+01 -.202E+01
   -.440E+00 -.188E+02 -.114E+02   -.293E+01 0.168E+02 0.136E+02   0.347E+01 0.215E+01 -.224E+01
   0.178E+00 0.155E+02 0.140E+02   0.283E+01 -.135E+02 -.158E+02   -.292E+01 -.190E+01 0.171E+01
   -.263E+00 0.167E+02 0.108E+02   0.350E+01 -.145E+02 -.128E+02   -.330E+01 -.230E+01 0.198E+01
   0.932E+01 0.261E+02 0.198E+02   -.839E+01 -.249E+02 -.229E+02   -.884E+00 -.117E+01 0.315E+01
   -.743E+00 0.170E+02 0.112E+02   0.406E+01 -.153E+02 -.133E+02   -.334E+01 -.174E+01 0.209E+01
   -.131E+01 0.156E+02 0.126E+02   0.473E+01 -.135E+02 -.147E+02   -.348E+01 -.215E+01 0.209E+01
   -.489E+00 0.170E+02 0.761E+01   0.400E+01 -.149E+02 -.967E+01   -.360E+01 -.223E+01 0.202E+01
   -.401E+01 0.214E+02 0.149E+02   0.725E+01 -.193E+02 -.169E+02   -.330E+01 -.210E+01 0.204E+01
   -.183E+01 0.171E+02 0.134E+02   0.408E+01 -.155E+02 -.147E+02   -.236E+01 -.168E+01 0.135E+01
   0.691E+02 0.659E+02 -.186E+02   -.824E+02 -.795E+02 0.252E+02   0.107E+02 0.110E+02 -.540E+01
   0.641E+02 0.651E+02 -.211E+02   -.758E+02 -.780E+02 0.277E+02   0.953E+01 0.105E+02 -.535E+01
   0.657E+02 0.672E+02 -.191E+02   -.787E+02 -.802E+02 0.257E+02   0.105E+02 0.106E+02 -.531E+01
   0.656E+02 0.657E+02 -.194E+02   -.784E+02 -.786E+02 0.260E+02   0.103E+02 0.105E+02 -.534E+01
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 -----------------------------------------------------------------------------------------------
   -.604E+00 -.134E+01 -.340E+00   0.895E-12 0.817E-13 0.104E-11   0.806E+00 0.108E+01 0.548E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59876      2.65960      4.96903         0.011599      0.111341      0.039935
      1.61310     -1.00569     11.87448         0.012766      0.020970      0.026098
      1.81411     10.15625      4.97059         0.076211     -0.074820     -0.029272
     -0.18041      6.50682     11.86893        -0.021079     -0.019646      0.008425
     10.92921      2.64463      4.97958        -0.008663      0.007720      0.008657
      8.94893     -1.00152     11.85554        -0.009505      0.074425      0.022255
      9.13074     10.14696      4.98641        -0.037552     -0.029181     -0.008760
      7.14258      6.51251     11.84237         0.046481     -0.055964     -0.019390
     -0.06208      1.22815      1.89173        -0.025748      0.005896      0.021682
     -2.03918     -2.44003      8.79294         0.005894      0.011672      0.005793
     -1.87482      8.72623      1.88968        -0.013377     -0.044457     -0.043742
     -3.84907      5.09124      8.78441        -0.012199     -0.012307     -0.003300
      7.26195      1.22191      1.91164         0.026409      0.015330     -0.000759
      5.29337     -2.42218      8.78389        -0.017365      0.040860      0.073049
      5.46774      8.74018      1.89692         0.010630     -0.008261     -0.021385
      3.46975      5.08285      8.78503         0.009424     -0.069671     -0.016431
      1.86251     -5.25216     12.33553         0.075388      0.012087      0.082686
      2.03627      5.94449      5.47253        -0.005623      0.018349     -0.041894
      0.05473      2.29404     12.33663         0.066023      0.008721      0.081951
     11.19050     -1.59375      5.45545         0.069879     -0.016769      0.062452
      9.18221     -5.23427     12.34356         0.093541      0.060961      0.114782
      9.36035      5.93388      5.46026         0.047588      0.019922      0.012126
      7.38224      2.28438     12.34165        -0.006085     -0.069782      0.048716
     -0.30193      5.45039      1.41651         0.012629      0.012412      0.042746
     -2.27991      1.81368      8.29947        -0.045010     -0.029413     -0.089584
     -2.11942     12.96314      1.39624        -0.016453     -0.043051      0.043555
     -4.09243      9.29616      8.30479        -0.052231      0.006888     -0.093789
      7.02137      5.44573      1.42753        -0.036131     -0.013214     -0.031909
      5.04239      1.79008      8.30649        -0.052961     -0.102763     -0.028583
      5.23021     12.96398      1.41792        -0.070440     -0.035902     -0.031471
      3.22786      9.33151      8.28022        -0.087943      0.025892     -0.143073
      3.83105      5.40422      1.16351         0.000027      0.123563      0.102196
      1.83642      1.76488      8.06651        -0.041558     -0.057513     -0.009838
      2.02708     12.90571      1.17280         0.134547      0.055164      0.081105
      0.02664      9.28826      8.03086         0.068663      0.078144     -0.055697
     11.15303      5.39188      1.17331         0.132078      0.081960      0.085358
      9.18439      1.74526      8.06260         0.143503      0.017108     -0.046595
      9.34777     12.91347      1.16242        -0.009904      0.112054      0.102691
      7.36768      9.24359      8.06210         0.067598      0.121574     -0.007582
     -0.28166     -1.51424      5.71716         0.020620     -0.093166     -0.006656
     -2.27501     -5.16640     12.56308        -0.048393     -0.041432     -0.003319
     -2.09851      5.98432      5.70871         0.006988     -0.071285     -0.096462
     -4.07463      2.34141     12.58220         0.081895     -0.078069      0.010145
      7.11917     -1.53454      5.71589        -0.157394     -0.109418     -0.064486
      5.04923     -5.18071     12.59219        -0.074839     -0.053700     -0.016918
      5.23038      5.98761      5.71541        -0.153493     -0.081037     -0.056087
      3.24991      2.34403     12.58364        -0.164344     -0.025774      0.035046
      3.77489      2.43744      1.04309         0.096672     -0.007860      0.038084
      1.74169     -1.21593      8.03570         0.247491     -0.081361     -0.215105
      1.97404      9.93098      1.07115         0.063491     -0.024538      0.116068
     -0.02445      6.30048      7.95796         0.114540     -0.004196     -0.083604
     11.10033      2.40692      1.08115         0.079946     -0.029312      0.041321
      9.17320     -1.23214      7.96822         0.034357     -0.078949     -0.078227
      9.29959      9.92890      1.07204        -0.038067     -0.047726      0.152520
      7.31487      6.26882      7.95643         0.070728      0.011698     -0.085547
     -0.23165      1.46102      5.80957        -0.017413      0.034659     -0.060054
     -2.21970     -2.18607     12.67517        -0.136933      0.044031      0.079811
     -2.06119      8.95682      5.80093         0.004292      0.044303     -0.006717
     -4.02614      5.31543     12.68319         0.033336      0.076913     -0.017881
      7.09260      1.45020      5.81915        -0.047559     -0.009422     -0.131929
      5.10155     -2.20009     12.69134        -0.084219     -0.051883      0.094619
      5.29481      8.97187      5.80178        -0.120190      0.033744      0.017267
      3.29772      5.32226     12.67663        -0.118557      0.047543      0.044288
      3.62631     -0.17967      2.68248         0.052408     -0.070979     -0.136930
      1.62940     -3.85533      9.63371         0.119639      0.146416     -0.152844
      1.83634      7.32230      2.73901        -0.034272      0.006924      0.030967
     -0.15726      3.69256      9.62530         0.159103      0.133603     -0.129726
     10.95539     -0.20611      2.74542         0.091617      0.092959     -0.092989
      8.98473     -3.84784      9.61705         0.087624      0.048456     -0.092638
      9.15437      7.31561      2.74313         0.100529      0.057941     -0.027584
      7.17253      3.65505      9.62570         0.147183      0.156692     -0.112912
     -0.09634      4.06814      4.14263         0.039351     -0.004070     -0.016407
     -2.07434      0.42831     11.01038        -0.111448     -0.161381      0.078127
     -1.95003     11.54904      4.10995         0.032281      0.073256      0.139587
     -3.87814      7.92833     11.01626        -0.078638     -0.071176      0.057831
      7.22650      4.06441      4.14616        -0.110089     -0.091071      0.033205
      5.24854      0.41406     11.02694        -0.142863     -0.135227     -0.004402
      5.49246     11.57494      4.12253        -0.114948     -0.061283      0.078013
      3.43513      7.93248     11.01305        -0.153369     -0.072388      0.104208
     -1.79338     -1.98069      5.84284        -0.076844     -0.006278     -0.035405
     -3.80347     -5.61722     12.70333         0.068917      0.019582     -0.024039
     -3.62145      5.54008      5.84192        -0.062524      0.009206      0.001065
     -5.59751      1.89673     12.72081        -0.141152      0.013304      0.001585
      5.59943     -2.04670      5.87203         0.129670      0.147758     -0.046661
      3.52947     -5.64179     12.72652        -0.020227     -0.008048     -0.024582
      3.69837      5.54924      5.85453         0.110621      0.028774      0.007267
      1.72207      1.89922     12.71791         0.034177      0.053652     -0.010561
      5.35582      5.84697      1.03454         0.040539     -0.023817      0.004547
      3.36833      2.16860      7.93023         0.178557      0.028408     -0.028365
      3.55462     13.34591      1.04756        -0.026460      0.004256      0.024381
      1.56336      9.71579      7.89578        -0.042362     -0.031076      0.028788
     12.68344      5.83684      1.04088        -0.111371     -0.040156     -0.009384
     10.70464      2.20893      7.91171        -0.034745     -0.043011      0.012247
     10.87350     13.36462      1.02031        -0.048717      0.012658     -0.004642
      8.89083      9.69351      7.92828         0.000499      0.000491      0.015342
      3.90055      1.37175      2.27027        -0.017915      0.057612      0.048953
      1.83127     -2.25897      9.26387         0.002668     -0.171056      0.049311
      2.09686      8.88615      2.31389        -0.014150      0.064099     -0.035513
      0.09799      5.26977      9.20414        -0.030429     -0.163620      0.105416
     11.22477      1.36416      2.31841        -0.018726     -0.084025      0.014030
      9.27735     -2.29152      9.20237        -0.038969      0.026512     -0.035560
      9.41858      8.88390      2.31308        -0.015875     -0.011351     -0.003872
      7.44263      5.22407      9.18772        -0.026880     -0.238999      0.141304
     -0.34547      2.50070      4.56507         0.011441     -0.032474      0.018559
     -2.34574     -1.14264     11.44159         0.030362      0.162227     -0.099716
     -2.21712     10.00058      4.55002         0.160980     -0.004932      0.096778
     -4.16148      6.36803     11.45461         0.014941      0.059897      0.000304
      6.96485      2.49415      4.58040         0.021569      0.066249     -0.031376
      4.97571     -1.15800     11.45819         0.030816      0.286160     -0.178193
      5.19176     10.01620      4.56322         0.007940      0.070995     -0.014462
      3.18112      6.37177     11.43032         0.044102     -0.038574      0.047174
      5.03958      2.35587      0.09413        -0.051282     -0.039774      0.042652
      3.06004     -1.32184      7.11780        -0.175893     -0.038236      0.003565
      3.23459      9.85801      0.11312         0.018134      0.019511     -0.042284
      1.24048      6.21710      6.99636        -0.064670      0.035910      0.079515
     12.36186      2.31860      0.11111        -0.084873     -0.031373      0.007866
     10.42413     -1.33075      6.99815        -0.066170     -0.015310      0.031900
     10.55836      9.84198      0.11541         0.135425      0.017788     -0.115213
      8.57104      6.19869      6.98867        -0.064029      0.027245      0.045653
     -1.49125      1.54458      6.76609        -0.027106     -0.012269      0.049756
     -3.47677     -2.11030     13.64787         0.074438     -0.036734     -0.085697
     -3.31166      9.03304      6.76748        -0.035134      0.024619      0.043948
     -5.28719      5.38011     13.64466         0.033559      0.012739     -0.012797
      5.82598      1.51536      6.77067        -0.106243     -0.014330      0.091163
      3.84613     -2.12284     13.65946         0.061232     -0.043420     -0.036124
      4.02393      9.06892      6.75985         0.112144      0.013583     -0.046326
      2.03517      5.41421     13.63475         0.076089      0.013534     -0.072698
      4.85581     -1.07530      2.12689         0.062483     -0.088633     -0.006265
      2.87738     -4.67071      8.96150        -0.065777      0.043082      0.051936
      3.05661      6.44993      2.11408         0.063849     -0.078064     -0.061231
      1.08376      2.84496      8.98526        -0.078862      0.041443      0.042324
     12.18309     -1.07313      2.11471         0.037633     -0.056053     -0.059301
     10.19309     -4.74422      9.01368         0.043305     -0.082808     -0.043661
     10.38409      6.44264      2.11692        -0.041322      0.016778      0.027954
      8.40456      2.77783      9.01116        -0.128943      0.095301      0.094639
     -1.32370      4.93344      4.76396        -0.060436      0.071087      0.054330
     -3.30692      1.29129     11.63550         0.016339      0.029800      0.007078
     -3.08792     12.47296      4.77969        -0.080008      0.168938      0.099876
     -5.10344      8.82088     11.62316         0.029617     -0.020841     -0.010966
      5.99349      4.93337      4.77129         0.051627     -0.033956     -0.026884
      4.02016      1.29583     11.64289         0.156360     -0.147163     -0.131765
      4.29562     12.48536      4.75303        -0.015118     -0.045648      0.006321
      2.22570      8.80961     11.63914        -0.033024      0.070106      0.042800
      3.69220     -0.17865      4.30800        -0.002431     -0.148561     -0.073390
      1.74132     -3.92504     11.22077        -0.007079     -0.005587      0.075074
      1.91708      7.27204      4.33993        -0.010321      0.000447      0.010773
     -0.06348      3.63097     11.21875        -0.012694      0.018177      0.081389
     11.04771     -0.26090      4.34119        -0.016591      0.024324      0.037623
      9.03740     -3.90232     11.22045        -0.097910     -0.088831     -0.051224
      9.24506      7.26850      4.34068         0.002209      0.011883      0.023602
      7.25038      3.61473     11.22070         0.029023      0.031031      0.103989
     -0.17274      4.11909      2.54254         0.013330      0.003218     -0.013554
     -2.15785      0.47680      9.41410         0.011186     -0.018124     -0.039484
     -2.01973     11.62599      2.52754         0.046326      0.106722     -0.227440
     -3.95868      7.96421      9.41899         0.012450     -0.019677     -0.001135
      7.13384      4.11113      2.54941        -0.010550     -0.013917     -0.042262
      5.16981      0.45536      9.42690        -0.027085     -0.012204     -0.010057
      5.38795     11.62341      2.52858        -0.000143      0.015681     -0.053563
      3.35801      8.00162      9.41155         0.118880      0.061142      0.052057
      3.66893      3.89598      1.74731        -0.016510     -0.036091      0.022275
      1.64166      0.26478      8.67921         0.010071      0.117859     -0.014864
      1.86180     11.40349      1.76477        -0.034921     -0.067799      0.010116
     -0.13733      7.78552      8.61966        -0.004408     -0.053179      0.012009
     11.00310      3.88070      1.75689         0.005994      0.012485     -0.017309
      9.06617      0.23277      8.65238        -0.019838      0.061658      0.024632
      9.20058     11.40819      1.74956        -0.004855     -0.076905     -0.015164
      7.20753      7.74096      8.64869        -0.040772     -0.091624      0.014390
     -0.11931     -0.01553      5.12676         0.024266      0.104536     -0.035461
     -2.12679     -3.65712     11.98221         0.003568      0.001115      0.000706
     -1.93717      7.49185      5.11620         0.010704     -0.025802     -0.009728
     -3.91047      3.84872     11.99689         0.014789     -0.025228     -0.006518
      7.19852     -0.02728      5.13101        -0.014585      0.139840      0.004347
      5.20279     -3.67701     12.00580         0.037578      0.091449     -0.000636
      5.38535      7.49643      5.12943         0.000915     -0.011021      0.008855
      3.40406      3.85417     11.99579         0.013563     -0.054236     -0.031304
      1.31169      4.54022      4.73084        -0.007277     -0.017240      0.003570
     -0.67046      0.89013     11.60402         0.037779     -0.017847     -0.005885
     -0.48343     11.97124      4.68752        -0.164057      0.082955     -0.019887
     -2.46966      8.37928     11.61299        -0.001057     -0.028197     -0.018339
      8.63352      4.52995      4.72837         0.047389     -0.017827      0.019659
      6.65745      0.87366     11.60970         0.088179      0.029210      0.056809
      6.90384     12.01946      4.71533         0.009234     -0.006836      0.001627
      4.85487      8.39869     11.58884        -0.014773      0.019458     -0.066685
      2.22103     -0.66515      2.12905        -0.119643     -0.091178      0.021401
      0.23449     -4.33484      9.03433        -0.019007      0.006800      0.003796
      0.42272      6.85524      2.16049        -0.005924     -0.005604     -0.007365
     -1.55555      3.21853      9.03071        -0.047791      0.028611     -0.003960
      9.54741     -0.66535      2.15454        -0.001404      0.041211      0.026686
      7.56633     -4.30061      9.02489         0.027884     -0.026807      0.068193
      7.74665      6.84974      2.16039        -0.032129      0.018361      0.002824
      5.76753      3.19280      9.03482        -0.049108      0.048271     -0.032533
      1.16733      1.76267      6.57981         0.041171     -0.010784      0.021773
     -0.82173     -1.87791     13.44418         0.005731     -0.033946     -0.027316
     -0.66011      9.30749      6.54939         0.036981      0.026946      0.012625
     -2.62856      5.63315     13.45883        -0.102974      0.012253     -0.078261
      8.48699      1.75395      6.58912         0.071620     -0.030096      0.038881
      6.50560     -1.89209     13.45377        -0.023737     -0.041852     -0.074713
      6.68317      9.27322      6.58592         0.016621      0.015699      0.029640
      4.69330      5.63931     13.44328         0.029207      0.040789     -0.020671
      2.37467      2.12286      0.28526        -0.036895     -0.039299     -0.002022
      0.39427     -1.53425      7.19679         0.000239     -0.016762     -0.000364
      0.57727      9.61881      0.30637        -0.076769      0.015421     -0.068176
     -1.41386      5.97218      7.18445        -0.016363      0.030081      0.015105
      9.70609      2.09698      0.30882         0.002944     -0.033208     -0.025540
      7.77741     -1.54083      7.19607         0.044222     -0.028119      0.101018
      7.90066      9.62387      0.30408        -0.020755      0.043529      0.012625
      5.91144      5.96355      7.19149         0.034254      0.037232      0.081564
      3.85638     -1.57625      5.48267        -0.059868     -0.048012      0.183505
 -----------------------------------------------------------------------------------
    total drift:                               -0.033370      0.006491      0.024296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.08202845 eV

  energy  without entropy=    -2095.05379227  energy(sigma->0) =    -2095.06791036

 d Force = 0.1589653E-01[-0.303E-01, 0.620E-01]  d Energy = 0.3246413E-01-0.166E-01
 d Force =-0.2808576E+01[-0.300E+01,-0.262E+01]  d Ewald  =-0.2809107E+01 0.531E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9365: real time      2.9485


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.135E+00   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3004
 eigenvalue spectrum of G is  0.3004  0.3004


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0792
    FEWALD:  cpu time      0.0124: real time      0.0124
    ORTHCH:  cpu time      0.7361: real time      0.7396
    POTLOK:  cpu time      2.9367: real time      2.9488
    EDDIAG:  cpu time     83.5321: real time     83.9952
    CHARGE:  cpu time      0.2582: real time      0.2595
 writing wavefunctions
     LOOP+:  cpu time   6187.0235: real time   6235.2411


--------------------------------------- Ionic step        5  -------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2439
    SETDIJ:  cpu time      2.6926: real time      2.7056
    TRIAL :  cpu time     85.6225: real time     86.1855
    CORREC:  cpu time     87.2563: real time     87.7068
    CHARGE:  cpu time      0.2643: real time      0.2655
    --------------------------------------------
      LOOP:  cpu time    176.0925: real time    177.1220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3282054E+00  (-0.2846827E+00)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9789134 magnetization       3.5844307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.33296830
  -exchange      EXHF   =      4799.62578758
  -V(xc)+E(xc)   XCENC  =      1966.92778354
  PAW double counting   =    318827.74127575  -317950.09891324
  entropy T*S    EENTRO =        -0.02827258
  eigenvalues    EBANDS =    -10852.94563531
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75382239 eV

  energy without entropy =    -2094.72554981  energy(sigma->0) =    -2094.73968610
  exchange ACFDT corr.  =        -0.40474201  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2446
    SETDIJ:  cpu time      2.6973: real time      2.7082
    TRIAL :  cpu time     85.6346: real time     86.1255
    CORREC:  cpu time     86.9235: real time     87.4134
    CHARGE:  cpu time      0.2584: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.7584: real time    176.7557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2841741E+00  (-0.4919581E-01)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9801706 magnetization       3.5830018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27103.38044013
  -exchange      EXHF   =      4799.53879116
  -V(xc)+E(xc)   XCENC  =      1966.89908296
  PAW double counting   =    318789.77368808  -317912.19965464
  entropy T*S    EENTRO =        -0.02822598
  eigenvalues    EBANDS =    -10853.99826689
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.03799647 eV

  energy without entropy =    -2095.00977049  energy(sigma->0) =    -2095.02388348
  exchange ACFDT corr.  =        -0.38862258  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2459
    SETDIJ:  cpu time      2.6971: real time      2.7083
    TRIAL :  cpu time     85.7641: real time     86.2300
    CORREC:  cpu time     87.0253: real time     87.4887
    CHARGE:  cpu time      0.2616: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    176.0040: real time    176.9490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4688110E-01  (-0.1398149E-01)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9807281 magnetization       3.5827429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.15378849
  -exchange      EXHF   =      4799.62498374
  -V(xc)+E(xc)   XCENC  =      1966.92776744
  PAW double counting   =    318796.09274801  -317918.48451042
  entropy T*S    EENTRO =        -0.02826604
  eigenvalues    EBANDS =    -10853.42092745
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08487757 eV

  energy without entropy =    -2095.05661153  energy(sigma->0) =    -2095.07074455
  exchange ACFDT corr.  =        -0.60737417  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2461
    SETDIJ:  cpu time      2.9481: real time      2.9606
    TRIAL :  cpu time     99.3594: real time     99.9304
    CORREC:  cpu time    132.7054: real time    133.5296
    CHARGE:  cpu time      3.4022: real time      3.4201
    --------------------------------------------
      LOOP:  cpu time    238.6708: real time    240.1000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413598E-01  (-0.2885547E-02)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9814040 magnetization       3.5828572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.20068858
  -exchange      EXHF   =      4799.61712687
  -V(xc)+E(xc)   XCENC  =      1966.92769876
  PAW double counting   =    318796.51378652  -317918.90387045
  entropy T*S    EENTRO =        -0.02830342
  eigenvalues    EBANDS =    -10853.38187620
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.09901355 eV

  energy without entropy =    -2095.07071013  energy(sigma->0) =    -2095.08486184
  exchange ACFDT corr.  =        -0.40358784  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4157: real time      0.4176
    SETDIJ:  cpu time      2.6941: real time      2.7057
    TRIAL :  cpu time     85.8548: real time     86.2766
    CORREC:  cpu time     86.9719: real time     87.4685
    CHARGE:  cpu time      0.2577: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    176.2402: real time    177.1753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2884700E-02  (-0.7479981E-03)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9813441 magnetization       3.5825999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.21350379
  -exchange      EXHF   =      4799.61683735
  -V(xc)+E(xc)   XCENC  =      1966.92634070
  PAW double counting   =    318798.56812518  -317920.97132196
  entropy T*S    EENTRO =        -0.02837195
  eigenvalues    EBANDS =    -10853.35714790
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10189825 eV

  energy without entropy =    -2095.07352630  energy(sigma->0) =    -2095.08771228
  exchange ACFDT corr.  =        -0.40643795  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2461
    SETDIJ:  cpu time      2.6978: real time      2.7088
    TRIAL :  cpu time     86.6880: real time     87.3751
    CORREC:  cpu time     86.7837: real time     87.2327
    CHARGE:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    176.6741: real time    177.8326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7485929E-03  (-0.2879615E-03)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9816047 magnetization       3.5825696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.22959597
  -exchange      EXHF   =      4799.62094260
  -V(xc)+E(xc)   XCENC  =      1966.92734518
  PAW double counting   =    318800.35188130  -317922.74637473
  entropy T*S    EENTRO =        -0.02846853
  eigenvalues    EBANDS =    -10853.35554886
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10264684 eV

  energy without entropy =    -2095.07417831  energy(sigma->0) =    -2095.08841258
  exchange ACFDT corr.  =        -0.40749744  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2451
    SETDIJ:  cpu time      2.6959: real time      2.7075
    TRIAL :  cpu time     91.8747: real time     92.3600
    CORREC:  cpu time     86.6647: real time     87.1554
    CHARGE:  cpu time      0.2566: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    181.7441: real time    182.7369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2889293E-03  (-0.1571974E-03)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9817936 magnetization       3.5825676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.22900387
  -exchange      EXHF   =      4799.62175032
  -V(xc)+E(xc)   XCENC  =      1966.92726176
  PAW double counting   =    318798.42354031  -317920.82021657
  entropy T*S    EENTRO =        -0.02857802
  eigenvalues    EBANDS =    -10853.35487478
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10293577 eV

  energy without entropy =    -2095.07435775  energy(sigma->0) =    -2095.08864676
  exchange ACFDT corr.  =        -0.40892555  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2438
    SETDIJ:  cpu time      2.6896: real time      2.7006
    TRIAL :  cpu time     92.6591: real time     93.1476
    CORREC:  cpu time     86.5807: real time     87.0473
    CHARGE:  cpu time      0.2538: real time      0.2550
    --------------------------------------------
      LOOP:  cpu time    182.4376: real time    183.4086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574471E-03  (-0.9541041E-04)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9817863 magnetization       3.5825059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.22478580
  -exchange      EXHF   =      4799.62247374
  -V(xc)+E(xc)   XCENC  =      1966.92701735
  PAW double counting   =    318794.58592979  -317916.98452133
  entropy T*S    EENTRO =        -0.02867240
  eigenvalues    EBANDS =    -10853.35770453
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10309322 eV

  energy without entropy =    -2095.07442082  energy(sigma->0) =    -2095.08875702
  exchange ACFDT corr.  =        -0.41113519  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2437
    SETDIJ:  cpu time      2.6908: real time      2.7020
    TRIAL :  cpu time     86.4452: real time     86.9078
    CORREC:  cpu time    134.3297: real time    135.0742
    CHARGE:  cpu time      3.4449: real time      3.4611
    --------------------------------------------
      LOOP:  cpu time    227.1541: real time    228.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9523215E-04  (-0.6099945E-04)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818602 magnetization       3.5825133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.21977840
  -exchange      EXHF   =      4799.62358013
  -V(xc)+E(xc)   XCENC  =      1966.92700717
  PAW double counting   =    318792.31566438  -317914.71303713
  entropy T*S    EENTRO =        -0.02870903
  eigenvalues    EBANDS =    -10853.36502780
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10318845 eV

  energy without entropy =    -2095.07447942  energy(sigma->0) =    -2095.08883394
  exchange ACFDT corr.  =        -0.41315122  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3299: real time      0.3315
    SETDIJ:  cpu time      2.6968: real time      2.7082
    TRIAL :  cpu time     86.4645: real time     86.9414
    CORREC:  cpu time     86.7548: real time     87.2164
    CHARGE:  cpu time      0.2624: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time    176.5589: real time    177.5143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6108861E-04  (-0.4379400E-04)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819438 magnetization       3.5825589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.22440986
  -exchange      EXHF   =      4799.62571208
  -V(xc)+E(xc)   XCENC  =      1966.92738416
  PAW double counting   =    318792.01166059  -317914.40964128
  entropy T*S    EENTRO =        -0.02869539
  eigenvalues    EBANDS =    -10853.36232178
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10324954 eV

  energy without entropy =    -2095.07455415  energy(sigma->0) =    -2095.08890185
  exchange ACFDT corr.  =        -0.41506066  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2467
    SETDIJ:  cpu time      2.6908: real time      2.7034
    TRIAL :  cpu time     85.7985: real time     86.2675
    CORREC:  cpu time     86.7584: real time     87.2276
    CHARGE:  cpu time      0.2657: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    175.7597: real time    176.7242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4423378E-04  (-0.3100955E-04)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819068 magnetization       3.5825790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.22916385
  -exchange      EXHF   =      4799.62797912
  -V(xc)+E(xc)   XCENC  =      1966.92777636
  PAW double counting   =    318791.68230615  -317914.08163176
  entropy T*S    EENTRO =        -0.02866214
  eigenvalues    EBANDS =    -10853.35893998
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10329377 eV

  energy without entropy =    -2095.07463164  energy(sigma->0) =    -2095.08896271
  exchange ACFDT corr.  =        -0.41660249  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.6889: real time      2.7003
    TRIAL :  cpu time     85.7871: real time     86.2497
    CORREC:  cpu time    109.5223: real time    110.2177
    CHARGE:  cpu time      0.2596: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    198.5125: real time    199.6876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3121329E-04  (-0.2008103E-04)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818807 magnetization       3.5826093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.22427250
  -exchange      EXHF   =      4799.62941928
  -V(xc)+E(xc)   XCENC  =      1966.92782676
  PAW double counting   =    318790.51534227  -317912.91436840
  entropy T*S    EENTRO =        -0.02862510
  eigenvalues    EBANDS =    -10853.36568585
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10332499 eV

  energy without entropy =    -2095.07469989  energy(sigma->0) =    -2095.08901244
  exchange ACFDT corr.  =        -0.41763794  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6933: real time      2.7043
    TRIAL :  cpu time     95.5644: real time     96.1210
    CORREC:  cpu time     86.8477: real time     87.3151
    CHARGE:  cpu time      0.2578: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    185.6176: real time    186.6574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010621E-04  (-0.1195209E-04)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818750 magnetization       3.5826317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.23180397
  -exchange      EXHF   =      4799.63146182
  -V(xc)+E(xc)   XCENC  =      1966.92824185
  PAW double counting   =    318789.66450111  -317912.06338745
  entropy T*S    EENTRO =        -0.02859987
  eigenvalues    EBANDS =    -10853.36080894
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10334509 eV

  energy without entropy =    -2095.07474522  energy(sigma->0) =    -2095.08904516
  exchange ACFDT corr.  =        -0.41845241  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2449
    SETDIJ:  cpu time      2.6916: real time      2.7018
    TRIAL :  cpu time     85.6264: real time     86.0352
    CORREC:  cpu time     86.7450: real time     87.2086
    CHARGE:  cpu time      0.2581: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.5660: real time    176.4569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194579E-04  (-0.7110659E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818629 magnetization       3.5826312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.23506056
  -exchange      EXHF   =      4799.63253235
  -V(xc)+E(xc)   XCENC  =      1966.92840447
  PAW double counting   =    318789.38026273  -317911.77960377
  entropy T*S    EENTRO =        -0.02858772
  eigenvalues    EBANDS =    -10853.35836797
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10335704 eV

  energy without entropy =    -2095.07476932  energy(sigma->0) =    -2095.08906318
  exchange ACFDT corr.  =        -0.41898828  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2461
    SETDIJ:  cpu time      2.6980: real time      2.7091
    TRIAL :  cpu time    100.8315: real time    101.4107
    CORREC:  cpu time     86.8700: real time     87.3250
    CHARGE:  cpu time      0.2582: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time    190.9038: real time    191.9536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7110515E-05  (-0.5440448E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818591 magnetization       3.5826300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.23357485
  -exchange      EXHF   =      4799.63286985
  -V(xc)+E(xc)   XCENC  =      1966.92837349
  PAW double counting   =    318789.43085122  -317911.83012549
  entropy T*S    EENTRO =        -0.02858162
  eigenvalues    EBANDS =    -10853.36024623
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10336415 eV

  energy without entropy =    -2095.07478253  energy(sigma->0) =    -2095.08907334
  exchange ACFDT corr.  =        -0.41931458  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2446
    SETDIJ:  cpu time      2.6955: real time      2.7078
    TRIAL :  cpu time     85.6052: real time     86.0552
    CORREC:  cpu time     86.8905: real time     87.3449
    CHARGE:  cpu time      0.2595: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.6957: real time    176.6265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5444543E-05  (-0.4370755E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818729 magnetization       3.5826381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.23890760
  -exchange      EXHF   =      4799.63362820
  -V(xc)+E(xc)   XCENC  =      1966.92858940
  PAW double counting   =    318789.74686547  -317912.14583463
  entropy T*S    EENTRO =        -0.02857953
  eigenvalues    EBANDS =    -10853.35620440
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10336960 eV

  energy without entropy =    -2095.07479007  energy(sigma->0) =    -2095.08907983
  exchange ACFDT corr.  =        -0.41960350  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      2.6966: real time      2.7076
    TRIAL :  cpu time     85.7913: real time     86.2501
    CORREC:  cpu time     86.8359: real time     87.3015
    CHARGE:  cpu time      0.2623: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    175.8421: real time    176.7866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4393707E-05  (-0.3658984E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818819 magnetization       3.5826469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.24107504
  -exchange      EXHF   =      4799.63393076
  -V(xc)+E(xc)   XCENC  =      1966.92865252
  PAW double counting   =    318790.17524895  -317912.57433823
  entropy T*S    EENTRO =        -0.02857964
  eigenvalues    EBANDS =    -10853.35428901
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10337399 eV

  energy without entropy =    -2095.07479435  energy(sigma->0) =    -2095.08908417
  exchange ACFDT corr.  =        -0.41981782  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2459
    SETDIJ:  cpu time      2.6906: real time      2.7018
    TRIAL :  cpu time     85.7983: real time     86.2540
    CORREC:  cpu time     86.8232: real time     87.2890
    CHARGE:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    175.8275: real time    176.7652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3670238E-05  (-0.3099346E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9818947 magnetization       3.5826654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.23891950
  -exchange      EXHF   =      4799.63380070
  -V(xc)+E(xc)   XCENC  =      1966.92855787
  PAW double counting   =    318790.58540800  -317912.98463053
  entropy T*S    EENTRO =        -0.02857933
  eigenvalues    EBANDS =    -10853.35609014
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10337766 eV

  energy without entropy =    -2095.07479833  energy(sigma->0) =    -2095.08908799
  exchange ACFDT corr.  =        -0.41994124  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2456
    SETDIJ:  cpu time      2.6823: real time      2.6929
    TRIAL :  cpu time     89.3847: real time     89.8775
    CORREC:  cpu time     87.1195: real time     87.5806
    CHARGE:  cpu time      0.2629: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time    179.6955: real time    180.6651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3096681E-05  (-0.2547311E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819182 magnetization       3.5826908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.23986041
  -exchange      EXHF   =      4799.63398614
  -V(xc)+E(xc)   XCENC  =      1966.92861412
  PAW double counting   =    318790.97690284  -317913.37609515
  entropy T*S    EENTRO =        -0.02857821
  eigenvalues    EBANDS =    -10853.35542455
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10338076 eV

  energy without entropy =    -2095.07480254  energy(sigma->0) =    -2095.08909165
  exchange ACFDT corr.  =        -0.42003115  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2445
    SETDIJ:  cpu time      2.6913: real time      2.7033
    TRIAL :  cpu time     86.3506: real time     86.8457
    CORREC:  cpu time     86.7654: real time     87.2231
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    176.3097: real time    177.2900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548557E-05  (-0.2065579E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819345 magnetization       3.5827166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.24170385
  -exchange      EXHF   =      4799.63426830
  -V(xc)+E(xc)   XCENC  =      1966.92872682
  PAW double counting   =    318791.28565773  -317913.68497971
  entropy T*S    EENTRO =        -0.02857697
  eigenvalues    EBANDS =    -10853.35384995
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10338330 eV

  energy without entropy =    -2095.07480633  energy(sigma->0) =    -2095.08909482
  exchange ACFDT corr.  =        -0.42007533  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2460
    SETDIJ:  cpu time      2.6961: real time      2.7069
    TRIAL :  cpu time     85.8282: real time     86.2806
    CORREC:  cpu time     86.8671: real time     87.3252
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.8944: real time    176.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063190E-05  (-0.1526099E-05)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819368 magnetization       3.5827369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.24162415
  -exchange      EXHF   =      4799.63437812
  -V(xc)+E(xc)   XCENC  =      1966.92877339
  PAW double counting   =    318791.43123868  -317913.83076669
  entropy T*S    EENTRO =        -0.02857607
  eigenvalues    EBANDS =    -10853.35388333
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10338537 eV

  energy without entropy =    -2095.07480929  energy(sigma->0) =    -2095.08909733
  exchange ACFDT corr.  =        -0.42006408  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2447
    SETDIJ:  cpu time      2.6996: real time      2.7111
    TRIAL :  cpu time     86.0197: real time     86.4806
    CORREC:  cpu time    131.2046: real time    135.3104
    CHARGE:  cpu time      3.2242: real time      3.2661
    --------------------------------------------
      LOOP:  cpu time    223.3925: real time    228.0263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518302E-05  (-0.9799581E-06)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819384 magnetization       3.5827513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.24073235
  -exchange      EXHF   =      4799.63441908
  -V(xc)+E(xc)   XCENC  =      1966.92878666
  PAW double counting   =    318791.43212281  -317913.83170892
  entropy T*S    EENTRO =        -0.02857636
  eigenvalues    EBANDS =    -10853.35477367
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10338689 eV

  energy without entropy =    -2095.07481052  energy(sigma->0) =    -2095.08909870
  exchange ACFDT corr.  =        -0.42004009  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2483
    SETDIJ:  cpu time      2.6905: real time      2.7020
    TRIAL :  cpu time     87.6737: real time     88.3042
    CORREC:  cpu time     94.9923: real time     95.6761
    EDDIAG:  cpu time     83.3725: real time     83.9102
    CHARGE:  cpu time      0.3131: real time      0.3146
    --------------------------------------------
      LOOP:  cpu time    269.3263: real time    271.2116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9696178E-06  (-0.6173222E-06)
 number of electron    1123.9999986 magnetization       4.9999985
 augmentation part      141.9819424 magnetization       3.5827622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42396.42064351
  -Hartree energ DENC   =    -27104.24047041
  -exchange      EXHF   =      4799.63452832
  -V(xc)+E(xc)   XCENC  =      1966.92881131
  PAW double counting   =    318791.38007576  -317913.77968710
  entropy T*S    EENTRO =        -0.02857813
  eigenvalues    EBANDS =    -10853.35509178
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10338786 eV

  energy without entropy =    -2095.07480973  energy(sigma->0) =    -2095.08909879
  exchange ACFDT corr.  =        -0.42002800  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8339


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2948       2  -5.0764       3  -5.3252       4  -5.1593       5  -5.1219
       6  -5.1833       7  -5.1556       8  -5.2276       9  -5.2606      10  -5.1837
      11  -5.1692      12  -5.0730      13  -5.2134      14  -5.2649      15  -5.0977
      16  -5.2311      17 -70.7239      18 -70.7903      19 -70.6706      20 -70.7664
      21 -71.1360      22 -70.6759      23 -70.6148      24 -70.7718      25 -70.6775
      26 -70.8985      27 -70.7589      28 -70.6837      29 -70.6817      30 -70.7911
      31 -71.1603      32 -81.9694      33 -82.0173      34 -82.0958      35 -82.1513
      36 -81.9781      37 -81.9478      38 -82.0038      39 -82.0601      40 -82.1333
      41 -82.0783      42 -81.9777      43 -81.9004      44 -82.1338      45 -82.1018
      46 -81.9873      47 -81.9255      48 -82.0667      49 -82.1907      50 -81.9616
      51 -82.0118      52 -82.0974      53 -82.0551      54 -81.9121      55 -81.9422
      56 -81.9980      57 -81.9862      58 -82.1388      59 -81.9685      60 -82.0037
      61 -81.9474      62 -82.0791      63 -82.0599      64 -82.0849      65 -81.6765
      66 -81.6589      67 -81.5978      68 -81.6641      69 -82.0126      70 -81.5830
      71 -81.5423      72 -81.6684      73 -81.5557      74 -82.1482      75 -81.6467
      76 -81.6073      77 -81.5469      78 -81.6867      79 -82.0965      80 -63.4918
      81 -63.6294      82 -63.3766      83 -63.3175      84 -63.9167      85 -63.5003
      86 -63.4511      87 -63.3438      88 -63.3814      89 -63.4049      90 -63.4842
      91 -63.6698      92 -63.4310      93 -63.3609      94 -63.4802      95 -63.4625
      96 -64.5584      97 -64.3589      98 -64.2565      99 -64.2361     100 -64.2965
     101 -64.4900     102 -64.1871     103 -64.1814     104 -64.2760     105 -64.2036
     106 -64.6495     107 -64.2343     108 -64.2423     109 -64.1794     110 -64.3111
     111 -64.5343     112 -63.3965     113 -63.9628     114 -63.2842     115 -63.3991
     116 -63.6297     117 -63.3940     118 -63.2275     119 -63.2863     120 -63.3119
     121 -63.3766     122 -63.4207     123 -63.3654     124 -63.3302     125 -63.2828
     126 -63.5766     127 -63.3814     128 -64.4268     129 -64.2383     130 -64.1410
     131 -64.1343     132 -64.1501     133 -64.3587     134 -64.0956     135 -64.0583
     136 -64.1493     137 -64.0490     138 -64.5099     139 -64.1792     140 -64.1138
     141 -64.0442     142 -64.2440     143 -64.4307     144 -64.3916     145 -63.1096
     146 -63.1769     147 -63.0516     148 -63.1265     149 -63.7406     150 -63.0463
     151 -62.9956     152 -63.1776     153 -63.0304     154 -63.4458     155 -63.1090
     156 -63.0613     157 -63.0268     158 -63.1408     159 -63.8806     160 -64.1674
     161 -64.2810     162 -64.1783     163 -64.2182     164 -64.1839     165 -64.1510
     166 -64.1071     167 -64.1592     168 -64.2267     169 -64.1816     170 -64.1930
     171 -64.0771     172 -64.2471     173 -64.1774     174 -64.1698     175 -64.1290
     176 -63.1694     177 -63.0123     178 -64.4722     179 -63.1195     180 -63.0437
     181 -62.9777     182 -63.1367     183 -63.9505     184 -63.4414     185 -63.1371
     186 -63.1433     187 -63.0409     188 -63.1221     189 -63.7349     190 -63.0282
     191 -63.0190     192 -64.2491     193 -64.2123     194 -64.3634     195 -64.2582
     196 -64.2120     197 -64.1845     198 -64.2957     199 -64.2625     200 -64.3046
     201 -64.4129     202 -64.1652     203 -64.2160     204 -64.3279     205 -64.3330
     206 -64.1485     207 -64.1969     208 -42.8606



 E-fermi :  -1.6253     XC(G=0):  -6.3553     alpha+bet : -9.1563

 Fermi energy:        -1.4224478027

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7953      1.00000
      2     -23.7417      1.00000
      3     -23.7200      1.00000
      4     -23.7125      1.00000
      5     -23.6224      1.00000
      6     -23.5717      1.00000
      7     -23.5488      1.00000
      8     -23.5337      1.00000
      9     -23.4177      1.00000
     10     -23.3734      1.00000
     11     -23.3590      1.00000
     12     -23.3324      1.00000
     13     -23.3018      1.00000
     14     -23.2541      1.00000
     15     -23.2313      1.00000
     16     -23.2064      1.00000
     17     -23.0534      1.00000
     18     -23.0246      1.00000
     19     -23.0085      1.00000
     20     -22.9965      1.00000
     21     -22.9945      1.00000
     22     -22.9724      1.00000
     23     -22.9686      1.00000
     24     -22.9582      1.00000
     25     -22.9472      1.00000
     26     -22.9409      1.00000
     27     -22.9271      1.00000
     28     -22.8970      1.00000
     29     -22.6567      1.00000
     30     -22.6155      1.00000
     31     -22.5880      1.00000
     32     -22.5646      1.00000
     33     -22.4443      1.00000
     34     -22.3932      1.00000
     35     -22.3714      1.00000
     36     -22.3450      1.00000
     37     -22.3394      1.00000
     38     -22.3328      1.00000
     39     -22.3140      1.00000
     40     -22.3049      1.00000
     41     -22.2874      1.00000
     42     -22.2801      1.00000
     43     -22.2737      1.00000
     44     -22.2474      1.00000
     45     -21.9892      1.00000
     46     -21.9271      1.00000
     47     -21.9161      1.00000
     48     -21.9074      1.00000
     49     -21.8944      1.00000
     50     -21.8816      1.00000
     51     -21.8524      1.00000
     52     -21.8455      1.00000
     53     -21.8342      1.00000
     54     -21.8195      1.00000
     55     -21.8092      1.00000
     56     -21.8076      1.00000
     57     -21.8013      1.00000
     58     -21.7961      1.00000
     59     -21.7857      1.00000
     60     -21.7728      1.00000
     61     -21.7698      1.00000
     62     -21.7540      1.00000
     63     -21.7502      1.00000
     64     -21.7275      1.00000
     65     -21.7214      1.00000
     66     -21.7205      1.00000
     67     -21.6950      1.00000
     68     -21.6300      1.00000
     69     -21.5970      1.00000
     70     -21.5776      1.00000
     71     -21.5402      1.00000
     72     -21.5186      1.00000
     73     -21.4689      1.00000
     74     -21.4443      1.00000
     75     -21.4122      1.00000
     76     -21.4092      1.00000
     77     -21.3960      1.00000
     78     -21.3886      1.00000
     79     -21.3646      1.00000
     80     -21.3597      1.00000
     81     -21.3342      1.00000
     82     -21.3046      1.00000
     83     -21.2816      1.00000
     84     -21.2774      1.00000
     85     -21.2675      1.00000
     86     -21.2383      1.00000
     87     -21.2301      1.00000
     88     -21.2169      1.00000
     89     -21.1543      1.00000
     90     -21.1301      1.00000
     91     -21.1038      1.00000
     92     -21.0824      1.00000
     93     -21.0627      1.00000
     94     -21.0525      1.00000
     95     -21.0470      1.00000
     96     -21.0356      1.00000
     97     -21.0331      1.00000
     98     -21.0122      1.00000
     99     -21.0057      1.00000
    100     -20.9959      1.00000
    101     -20.9898      1.00000
    102     -20.9802      1.00000
    103     -20.9722      1.00000
    104     -20.9653      1.00000
    105     -20.9339      1.00000
    106     -20.9290      1.00000
    107     -20.9099      1.00000
    108     -20.9054      1.00000
    109     -20.9013      1.00000
    110     -20.8898      1.00000
    111     -20.8796      1.00000
    112     -20.8635      1.00000
    113     -20.8473      1.00000
    114     -20.8351      1.00000
    115     -20.7948      1.00000
    116     -20.7871      1.00000
    117     -20.7461      1.00000
    118     -20.7426      1.00000
    119     -20.7392      1.00000
    120     -20.6396      1.00000
    121     -20.6320      1.00000
    122     -20.5985      1.00000
    123     -20.5736      1.00000
    124     -20.5547      1.00000
    125     -20.5515      1.00000
    126     -20.4636      1.00000
    127     -20.4530      1.00000
    128     -20.4185      1.00000
    129     -13.6033      1.00000
    130     -13.5758      1.00000
    131     -13.5700      1.00000
    132     -13.5478      1.00000
    133     -13.5425      1.00000
    134     -13.5415      1.00000
    135     -13.5381      1.00000
    136     -13.5180      1.00000
    137     -13.5139      1.00000
    138     -13.5109      1.00000
    139     -13.5054      1.00000
    140     -13.5015      1.00000
    141     -13.4946      1.00000
    142     -13.4789      1.00000
    143     -13.4748      1.00000
    144     -13.4735      1.00000
    145     -13.4681      1.00000
    146     -13.4676      1.00000
    147     -13.4661      1.00000
    148     -13.4606      1.00000
    149     -13.4508      1.00000
    150     -13.4435      1.00000
    151     -13.4427      1.00000
    152     -13.4397      1.00000
    153     -13.4377      1.00000
    154     -13.4354      1.00000
    155     -13.4340      1.00000
    156     -13.4199      1.00000
    157     -13.4163      1.00000
    158     -13.4126      1.00000
    159     -13.4097      1.00000
    160     -13.4009      1.00000
    161     -13.3923      1.00000
    162     -13.3853      1.00000
    163     -13.3773      1.00000
    164     -13.3749      1.00000
    165     -13.3742      1.00000
    166     -13.3645      1.00000
    167     -13.3583      1.00000
    168     -13.3564      1.00000
    169     -13.3529      1.00000
    170     -13.3523      1.00000
    171     -13.3327      1.00000
    172     -13.3273      1.00000
    173     -13.3254      1.00000
    174     -13.3033      1.00000
    175     -13.2829      1.00000
    176     -13.2779      1.00000
    177     -11.5736      1.00000
    178     -11.4686      1.00000
    179     -11.4201      1.00000
    180     -11.3516      1.00000
    181     -10.9887      1.00000
    182     -10.9255      1.00000
    183     -10.8917      1.00000
    184     -10.8470      1.00000
    185     -10.8008      1.00000
    186     -10.7888      1.00000
    187     -10.7635      1.00000
    188     -10.7171      1.00000
    189     -10.6853      1.00000
    190     -10.6052      1.00000
    191     -10.5845      1.00000
    192     -10.5020      1.00000
    193     -10.2374      1.00000
    194     -10.1681      1.00000
    195     -10.1166      1.00000
    196     -10.0841      1.00000
    197     -10.0521      1.00000
    198     -10.0057      1.00000
    199      -9.9813      1.00000
    200      -9.9718      1.00000
    201      -9.9112      1.00000
    202      -9.8401      1.00000
    203      -9.8008      1.00000
    204      -9.7458      1.00000
    205      -9.6307      1.00000
    206      -9.5388      1.00000
    207      -9.3867      1.00000
    208      -9.2650      1.00000
    209      -9.1563      1.00000
    210      -9.1415      1.00000
    211      -9.0243      1.00000
    212      -8.9607      1.00000
    213      -8.8958      1.00000
    214      -8.8775      1.00000
    215      -8.8411      1.00000
    216      -8.8030      1.00000
    217      -8.7972      1.00000
    218      -8.7695      1.00000
    219      -8.7616      1.00000
    220      -8.7543      1.00000
    221      -8.6413      1.00000
    222      -8.5871      1.00000
    223      -8.4538      1.00000
    224      -8.3960      1.00000
    225      -8.3709      1.00000
    226      -8.1928      1.00000
    227      -8.1885      1.00000
    228      -8.1309      1.00000
    229      -8.0473      1.00000
    230      -8.0298      1.00000
    231      -8.0204      1.00000
    232      -7.9928      1.00000
    233      -7.9685      1.00000
    234      -7.9559      1.00000
    235      -7.9078      1.00000
    236      -7.8904      1.00000
    237      -7.8858      1.00000
    238      -7.8557      1.00000
    239      -7.8418      1.00000
    240      -7.8144      1.00000
    241      -7.8083      1.00000
    242      -7.7726      1.00000
    243      -7.7668      1.00000
    244      -7.7244      1.00000
    245      -7.7046      1.00000
    246      -7.6847      1.00000
    247      -7.6659      1.00000
    248      -7.6423      1.00000
    249      -7.5770      1.00000
    250      -7.5553      1.00000
    251      -7.5457      1.00000
    252      -7.5173      1.00000
    253      -7.5062      1.00000
    254      -7.4589      1.00000
    255      -7.4482      1.00000
    256      -7.4230      1.00000
    257      -7.4158      1.00000
    258      -7.3694      1.00000
    259      -7.3408      1.00000
    260      -7.3355      1.00000
    261      -7.2625      1.00000
    262      -7.0677      1.00000
    263      -6.9581      1.00000
    264      -6.8665      1.00000
    265      -6.8132      1.00000
    266      -6.7907      1.00000
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 Fermi energy:        -1.6252567072

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7956      1.00000
      2     -23.7338      1.00000
      3     -23.7164      1.00000
      4     -23.7024      1.00000
      5     -23.6204      1.00000
      6     -23.5646      1.00000
      7     -23.5477      1.00000
      8     -23.5307      1.00000
      9     -23.4269      1.00000
     10     -23.3618      1.00000
     11     -23.3503      1.00000
     12     -23.3159      1.00000
     13     -23.2923      1.00000
     14     -23.2458      1.00000
     15     -23.2290      1.00000
     16     -23.2037      1.00000
     17     -23.0540      1.00000
     18     -23.0293      1.00000
     19     -23.0019      1.00000
     20     -22.9932      1.00000
     21     -22.9852      1.00000
     22     -22.9663      1.00000
     23     -22.9629      1.00000
     24     -22.9570      1.00000
     25     -22.9420      1.00000
     26     -22.9320      1.00000
     27     -22.9258      1.00000
     28     -22.8949      1.00000
     29     -22.6562      1.00000
     30     -22.5959      1.00000
     31     -22.5826      1.00000
     32     -22.5471      1.00000
     33     -22.4390      1.00000
     34     -22.3869      1.00000
     35     -22.3668      1.00000
     36     -22.3419      1.00000
     37     -22.3346      1.00000
     38     -22.3255      1.00000
     39     -22.3094      1.00000
     40     -22.3044      1.00000
     41     -22.2816      1.00000
     42     -22.2718      1.00000
     43     -22.2695      1.00000
     44     -22.2436      1.00000
     45     -21.9957      1.00000
     46     -21.9208      1.00000
     47     -21.9105      1.00000
     48     -21.8992      1.00000
     49     -21.8838      1.00000
     50     -21.8544      1.00000
     51     -21.8437      1.00000
     52     -21.8367      1.00000
     53     -21.8281      1.00000
     54     -21.8137      1.00000
     55     -21.8050      1.00000
     56     -21.8045      1.00000
     57     -21.7948      1.00000
     58     -21.7852      1.00000
     59     -21.7721      1.00000
     60     -21.7697      1.00000
     61     -21.7621      1.00000
     62     -21.7493      1.00000
     63     -21.7449      1.00000
     64     -21.7267      1.00000
     65     -21.7202      1.00000
     66     -21.6946      1.00000
     67     -21.6449      1.00000
     68     -21.5966      1.00000
     69     -21.5579      1.00000
     70     -21.5002      1.00000
     71     -21.4829      1.00000
     72     -21.4517      1.00000
     73     -21.4332      1.00000
     74     -21.3935      1.00000
     75     -21.3894      1.00000
     76     -21.3686      1.00000
     77     -21.3596      1.00000
     78     -21.3407      1.00000
     79     -21.3014      1.00000
     80     -21.2929      1.00000
     81     -21.2777      1.00000
     82     -21.2658      1.00000
     83     -21.2297      1.00000
     84     -21.2235      1.00000
     85     -21.2175      1.00000
     86     -21.1974      1.00000
     87     -21.1519      1.00000
     88     -21.1281      1.00000
     89     -21.0997      1.00000
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    683      10.7571      0.00000
    684      10.7685      0.00000
    685      10.8192      0.00000
    686      10.8666      0.00000
    687      10.8903      0.00000
    688      10.8999      0.00000
    689      10.9208      0.00000
    690      10.9453      0.00000
    691      10.9571      0.00000
    692      10.9606      0.00000
    693      10.9682      0.00000
    694      11.0131      0.00000
    695      11.0151      0.00000
    696      11.0318      0.00000
    697      11.0411      0.00000
    698      11.0650      0.00000
    699      11.1233      0.00000
    700      11.1735      0.00000
    701      11.1765      0.00000
    702      11.1989      0.00000
    703      11.2147      0.00000
    704      11.2274      0.00000
    705      11.2475      0.00000
    706      11.2702      0.00000
    707      11.2777      0.00000
    708      11.3165      0.00000
    709      11.3472      0.00000
    710      11.3777      0.00000
    711      11.4031      0.00000
    712      11.4192      0.00000
    713      11.4229      0.00000
    714      11.4373      0.00000
    715      11.4745      0.00000
    716      11.4917      0.00000
    717      11.5135      0.00000
    718      11.5227      0.00000
    719      11.5353      0.00000
    720      11.5415      0.00000
    721      11.5433      0.00000
    722      11.6060      0.00000
    723      11.6112      0.00000
    724      11.6418      0.00000
    725      11.6527      0.00000
    726      11.6653      0.00000
    727      11.6762      0.00000
    728      11.7005      0.00000
    729      11.7540      0.00000
    730      11.7660      0.00000
    731      11.8184      0.00000
    732      11.8249      0.00000
    733      11.8457      0.00000
    734      11.8590      0.00000
    735      11.8731      0.00000
    736      11.8776      0.00000
    737      11.8854      0.00000
    738      11.9002      0.00000
    739      11.9187      0.00000
    740      11.9423      0.00000
    741      11.9564      0.00000
    742      11.9701      0.00000
    743      11.9841      0.00000
    744      11.9878      0.00000
    745      12.0264      0.00000
    746      12.0337      0.00000
    747      12.0457      0.00000
    748      12.0591      0.00000
    749      12.0846      0.00000
    750      12.0990      0.00000
    751      12.1143      0.00000
    752      12.1262      0.00000
    753      12.1450      0.00000
    754      12.1543      0.00000
    755      12.1699      0.00000
    756      12.1855      0.00000
    757      12.2134      0.00000
    758      12.2285      0.00000
    759      12.2576      0.00000
    760      12.2800      0.00000
    761      12.2908      0.00000
    762      12.3070      0.00000
    763      12.3204      0.00000
    764      12.3757      0.00000
    765      12.4052      0.00000
    766      12.4375      0.00000
    767      12.4777      0.00000
    768      12.5019      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.307  -0.004  -0.014 -13.335  -0.004  -0.012  -0.001   0.002
 -0.004 -14.320  -0.003  -0.004 -13.347  -0.003  -0.002   0.003
 -0.014  -0.003 -14.326  -0.012  -0.003 -13.352   0.001  -0.001
-13.335  -0.004  -0.012 -12.427  -0.003  -0.011  -0.001   0.002
 -0.004 -13.347  -0.003  -0.003 -12.438  -0.003  -0.002   0.003
 -0.012  -0.003 -13.352  -0.011  -0.003 -12.443   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.710
 -0.002   0.000   0.003  -0.002   0.000   0.002   0.003  -0.007
  0.005   0.001   0.000   0.005   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.007   0.000  -0.001   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.307  -0.004  -0.014 -13.335  -0.004  -0.012  -0.001   0.002
 -0.004 -14.320  -0.003  -0.004 -13.347  -0.003  -0.002   0.003
 -0.014  -0.003 -14.326  -0.012  -0.003 -13.352   0.001  -0.001
-13.335  -0.004  -0.012 -12.427  -0.003  -0.011  -0.001   0.002
 -0.004 -13.347  -0.003  -0.003 -12.438  -0.003  -0.002   0.003
 -0.012  -0.003 -13.352  -0.011  -0.003 -12.443   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.710
 -0.002   0.000   0.003  -0.002   0.000   0.002   0.003  -0.007
  0.005   0.001   0.000   0.005   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.001   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.058  -0.142  -0.768  -0.064   0.131   0.026   0.003   0.010  -0.002   0.019  -0.004  -0.006
  0.058   2.601  -0.017  -0.064  -0.624   0.013  -0.061   0.002  -0.005   0.027  -0.017  -0.001  -0.010
 -0.142  -0.017   2.497   0.131   0.013  -0.524   0.034  -0.000  -0.014  -0.004  -0.011  -0.027   0.008
 -0.768  -0.064   0.131   0.790   0.071  -0.117  -0.024  -0.001  -0.008  -0.001  -0.017   0.004   0.006
 -0.064  -0.624   0.013   0.071   0.657  -0.009   0.069   0.003   0.004  -0.026   0.013   0.001   0.009
  0.131   0.013  -0.524  -0.117  -0.009   0.563  -0.038  -0.002   0.011   0.003   0.009   0.021  -0.005
  0.026  -0.061   0.034  -0.024   0.069  -0.038   0.231   0.012  -0.010   0.006  -0.001  -0.001  -0.009
  0.003   0.002  -0.000  -0.001   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.010  -0.005  -0.014  -0.008   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
 -0.002   0.027  -0.004  -0.001  -0.026   0.003   0.006   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.019  -0.017  -0.011  -0.017   0.013   0.009  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.001  -0.027   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.006  -0.010   0.008   0.006   0.009  -0.005  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.005   0.000  -0.004  -0.005  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.004  -0.005  -0.000   0.005   0.005   0.000  -0.004  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.003   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.101
    4        0.034   6.036   0.032   6.102
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.098
   13        0.033   6.032   0.031   6.095
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.889
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.892
   22        0.423   0.468   0.000   0.891
   23        0.424   0.469   0.000   0.892
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.424   0.469   0.000   0.893
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.421   0.466   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.687
   35        0.662   1.021   0.000   1.684
   36        0.664   1.025   0.000   1.689
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   0.000   1.691
   40        0.665   1.030   0.000   1.695
   41        0.664   1.025   0.000   1.689
   42        0.664   1.027   0.000   1.691
   43        0.664   1.026   0.000   1.690
   44        0.666   1.029   0.000   1.695
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.667   1.028   0.000   1.696
   50        0.665   1.026   0.000   1.691
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.026   0.000   1.691
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.692
   64        0.669   1.030   0.000   1.699
   65        0.668   1.028   0.000   1.696
   66        0.666   1.025   0.000   1.692
   67        0.667   1.026   0.000   1.693
   68        0.667   1.025   0.000   1.691
   69        0.667   1.028   0.000   1.694
   70        0.666   1.024   0.000   1.691
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.668   1.029   0.000   1.697
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.030   0.000   1.697
   80        1.558   3.701   0.000   5.259
   81        1.557   3.698   0.000   5.255
   82        1.557   3.698   0.000   5.254
   83        1.557   3.697   0.000   5.253
   84        1.562   3.641   0.000   5.203
   85        1.557   3.698   0.000   5.255
   86        1.557   3.698   0.000   5.254
   87        1.557   3.698   0.000   5.255
   88        1.557   3.697   0.000   5.254
   89        1.556   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.696   0.000   5.252
   92        1.557   3.698   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.731   0.000   5.289
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.729   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.559   3.724   0.000   5.282
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.558   3.728   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.636   0.000   5.199
  114        1.557   3.701   0.000   5.258
  115        1.557   3.700   0.000   5.257
  116        1.558   3.696   0.000   5.254
  117        1.558   3.703   0.000   5.260
  118        1.557   3.702   0.000   5.259
  119        1.558   3.703   0.000   5.261
  120        1.557   3.702   0.000   5.259
  121        1.557   3.701   0.000   5.258
  122        1.558   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.262
  124        1.557   3.700   0.000   5.257
  125        1.558   3.703   0.000   5.261
  126        1.558   3.699   0.000   5.256
  127        1.558   3.703   0.000   5.260
  128        1.556   3.747   0.000   5.302
  129        1.555   3.743   0.000   5.298
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.748   0.000   5.304
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.555   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.307
  143        1.556   3.748   0.000   5.304
  144        1.570   3.589   0.000   5.159
  145        1.560   3.691   0.000   5.252
  146        1.559   3.682   0.000   5.241
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.245
  149        1.563   3.664   0.000   5.227
  150        1.559   3.686   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.682   0.000   5.241
  153        1.559   3.686   0.000   5.245
  154        1.560   3.686   0.000   5.247
  155        1.560   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.686   0.000   5.245
  158        1.559   3.686   0.000   5.245
  159        1.563   3.658   0.000   5.222
  160        1.562   3.725   0.000   5.286
  161        1.562   3.721   0.000   5.283
  162        1.561   3.723   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.284
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.723   0.000   5.285
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.560   3.689   0.000   5.249
  177        1.559   3.694   0.000   5.254
  178        1.571   3.584   0.000   5.154
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.559   3.692   0.000   5.252
  182        1.560   3.693   0.000   5.253
  183        1.565   3.658   0.000   5.223
  184        1.560   3.693   0.000   5.253
  185        1.560   3.695   0.000   5.255
  186        1.560   3.689   0.000   5.248
  187        1.559   3.695   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.562   3.668   0.000   5.231
  190        1.560   3.694   0.000   5.254
  191        1.559   3.695   0.000   5.254
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.730   0.000   5.289
  195        1.559   3.732   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.291
  198        1.560   3.734   0.000   5.293
  199        1.559   3.733   0.000   5.292
  200        1.559   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.297
  202        1.559   3.732   0.000   5.292
  203        1.560   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.292
  205        1.560   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.293
  207        1.559   3.732   0.000   5.292
  208        0.458   0.699   5.764   6.920
--------------------------------------------------
tot        238.803 628.475   6.264 873.542



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.001
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.001
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.001  -0.002   0.000  -0.003
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.001
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.002   0.000  -0.003
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.003   0.000  -0.004
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.001   0.000  -0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.002  -0.004   0.000  -0.006
   80       -0.000  -0.001   0.000  -0.001
   81        0.000   0.004   0.000   0.005
   82        0.000   0.000   0.000   0.001
   83        0.000   0.000   0.000   0.000
   84        0.009   0.109   0.000   0.119
   85        0.000   0.002   0.000   0.002
   86        0.000   0.001   0.000   0.002
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.001
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.002   0.000   0.002
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.001   0.000   0.001
   96       -0.000  -0.009   0.000  -0.010
   97        0.000   0.002   0.000   0.002
   98        0.000   0.001   0.000   0.001
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.006   0.000   0.006
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.001   0.000   0.001
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.015   0.000  -0.015
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.008   0.000   0.008
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.091   0.000   0.100
  114        0.000   0.000   0.000   0.000
  115        0.000   0.006   0.000   0.006
  116        0.000   0.020   0.000   0.021
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.005   0.000   0.005
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.013   0.000   0.013
  127        0.000   0.001   0.000   0.001
  128        0.000  -0.002   0.000  -0.002
  129        0.000   0.000   0.000   0.000
  130        0.000   0.001   0.000   0.001
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.003   0.000   0.003
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.001   0.000   0.001
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.006   0.000  -0.006
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.002
  143        0.000   0.006   0.000   0.006
  144        0.005  -0.015   0.000  -0.010
  145        0.000   0.001   0.000   0.001
  146        0.000   0.012   0.000   0.012
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.001
  149        0.001   0.067   0.000   0.068
  150        0.000   0.001   0.000   0.001
  151        0.000   0.000   0.000   0.000
  152        0.000   0.013   0.000   0.013
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155        0.000   0.001   0.000   0.001
  156        0.000   0.001   0.000   0.001
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.002   0.083   0.000   0.085
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.003   0.000  -0.003
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.001   0.000   0.001
  164        0.000   0.003   0.000   0.003
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.001   0.000   0.001
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.002   0.000   0.002
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.013   0.000   0.013
  177        0.000   0.000   0.000   0.000
  178        0.006  -0.036   0.000  -0.030
  179        0.000   0.001   0.000   0.001
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.001   0.000   0.001
  183        0.002   0.100   0.000   0.102
  184        0.000  -0.003   0.000  -0.003
  185        0.000   0.001   0.000   0.001
  186        0.000   0.013   0.000   0.013
  187        0.000   0.000   0.000   0.000
  188        0.000   0.001   0.000   0.001
  189        0.001   0.065   0.000   0.066
  190        0.000   0.001   0.000   0.001
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.001   0.000   0.001
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.002   0.000   0.002
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.001   0.000  -0.001
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.001   0.000   0.001
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.013   0.067   4.095   4.175
--------------------------------------------------
tot          0.060   0.663   4.094   4.817

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    159.6080: real time    160.5850
    FORNL :  cpu time      0.6542: real time      0.6588
    STRESS:  cpu time      2.1200: real time      2.1293
    FORCOR:  cpu time      0.2143: real time      0.2152
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14526.86488-13321.86935-14548.34752   328.09682  -207.17059   892.17488
  Hartree  8690.63794  9755.18866  8658.41424   202.98759  -163.71472   709.50008
  E(xc)   -3260.98226 -3256.92428 -3259.78769    -1.01724    -0.08471     0.28151
  Local  -10008.50053-12252.92469 -9931.28053  -525.32725   376.26763 -1597.88434
  n-local  -530.19843  -581.69578  -551.43196    13.60025     0.67153    -3.23434
  augment   651.83110   657.55191   653.75753    -4.02205     0.07912    -0.92976
  Kinetic 19620.04799 19628.15053 19622.19835   -12.34231     5.99415    -1.89872
  Fock    -3082.68657 -3078.34975 -3082.09315     0.45905    -1.31817     1.01281
  -------------------------------------------------------------------------------------
  Total     -49.49526   -53.65239   -41.35036     2.43486    10.72424    -0.97787
  in kB     -26.16521   -28.36284   -21.85948     1.28716     5.66927    -0.51694
  external pressure =      -25.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.397E+01 -.227E+02 0.295E+02   -.427E+01 0.230E+02 -.289E+02   0.222E+00 -.681E-01 -.467E+00
   0.200E+01 -.681E+01 0.191E+02   -.232E+01 0.660E+01 -.186E+02   0.240E+00 0.176E+00 -.369E+00
   -.868E+01 0.175E+02 0.330E+02   0.869E+01 -.182E+02 -.326E+02   0.472E-01 0.406E+00 -.325E+00
   0.359E+01 -.803E+01 0.286E+02   -.401E+01 0.758E+01 -.281E+02   0.281E+00 0.308E+00 -.371E+00
   0.537E+01 -.657E+01 0.300E+02   -.567E+01 0.637E+01 -.294E+02   0.214E+00 0.159E+00 -.437E+00
   0.566E+01 -.323E+01 0.238E+02   -.601E+01 0.338E+01 -.232E+02   0.247E+00 -.377E-01 -.428E+00
   0.708E+01 -.288E+01 0.273E+02   -.762E+01 0.248E+01 -.269E+02   0.362E+00 0.265E+00 -.336E+00
   0.621E+01 -.660E+01 0.267E+02   -.625E+01 0.596E+01 -.263E+02   0.758E-01 0.406E+00 -.325E+00
   -.243E+00 0.200E+01 -.235E+02   0.441E+00 -.167E+01 0.231E+02   -.158E+00 -.236E+00 0.319E+00
   -.803E+00 0.711E+01 -.282E+02   0.112E+01 -.678E+01 0.278E+02   -.218E+00 -.231E+00 0.341E+00
   -.510E+01 0.103E+02 -.241E+02   0.531E+01 -.103E+02 0.233E+02   -.164E+00 -.814E-01 0.542E+00
   -.287E+01 0.606E+01 -.271E+02   0.316E+01 -.583E+01 0.265E+02   -.219E+00 -.180E+00 0.387E+00
   -.847E+01 0.123E+01 -.225E+02   0.891E+01 -.854E+00 0.220E+02   -.302E+00 -.263E+00 0.349E+00
   -.159E+02 0.123E+02 -.538E+02   0.160E+02 -.117E+02 0.535E+02   -.125E+00 -.355E+00 0.271E+00
   -.334E+01 0.844E+01 -.270E+02   0.371E+01 -.818E+01 0.264E+02   -.268E+00 -.200E+00 0.431E+00
   -.582E+01 0.110E+01 -.274E+02   0.618E+01 -.124E+01 0.268E+02   -.245E+00 0.335E-01 0.425E+00
   -.144E+02 -.384E+01 -.622E+01   0.134E+02 0.355E+01 0.532E+01   0.100E+01 0.325E+00 0.967E+00
   -.123E+02 -.707E+01 -.624E+01   0.116E+02 0.636E+01 0.538E+01   0.680E+00 0.766E+00 0.839E+00
   -.121E+02 -.757E+01 -.647E+01   0.114E+02 0.681E+01 0.564E+01   0.774E+00 0.816E+00 0.873E+00
   -.108E+02 -.831E+01 -.521E+01   0.103E+02 0.763E+01 0.440E+01   0.561E+00 0.745E+00 0.882E+00
   -.111E+02 -.641E+01 -.634E+01   0.108E+02 0.603E+01 0.615E+01   0.410E+00 0.522E+00 0.324E+00
   -.118E+02 -.612E+01 -.542E+01   0.110E+02 0.544E+01 0.460E+01   0.834E+00 0.741E+00 0.875E+00
   -.123E+02 -.694E+01 -.561E+01   0.115E+02 0.627E+01 0.483E+01   0.848E+00 0.696E+00 0.783E+00
   0.126E+02 0.777E+01 0.654E+01   -.119E+02 -.706E+01 -.572E+01   -.693E+00 -.742E+00 -.812E+00
   0.130E+02 0.537E+01 0.581E+01   -.123E+02 -.474E+01 -.496E+01   -.788E+00 -.682E+00 -.899E+00
   0.142E+02 0.616E+01 0.870E+01   -.137E+02 -.558E+01 -.863E+01   -.554E+00 -.665E+00 -.130E+00
   0.132E+02 0.877E+01 0.533E+01   -.125E+02 -.815E+01 -.440E+01   -.811E+00 -.685E+00 -.976E+00
   0.120E+02 0.745E+01 0.504E+01   -.112E+02 -.670E+01 -.427E+01   -.904E+00 -.808E+00 -.818E+00
   0.101E+02 0.152E+01 0.286E+01   -.932E+01 -.853E+00 -.191E+01   -.844E+00 -.757E+00 -.938E+00
   0.125E+02 0.712E+01 0.750E+01   -.116E+02 -.642E+01 -.668E+01   -.981E+00 -.770E+00 -.879E+00
   0.112E+02 0.944E+01 0.198E+01   -.106E+02 -.876E+01 -.196E+01   -.634E+00 -.680E+00 -.167E+00
   -.190E+02 -.127E+02 -.182E+02   0.213E+02 0.131E+02 0.178E+02   -.221E+01 -.427E+00 0.447E+00
   -.161E+02 -.185E+02 -.216E+02   0.184E+02 0.191E+02 0.210E+02   -.214E+01 -.533E+00 0.573E+00
   -.219E+02 -.124E+02 -.116E+02   0.244E+02 0.121E+02 0.107E+02   -.253E+01 0.178E+00 0.824E+00
   -.192E+02 -.556E+01 -.224E+02   0.210E+02 0.556E+01 0.221E+02   -.191E+01 -.306E-01 0.358E+00
   -.185E+02 -.104E+02 -.183E+02   0.205E+02 0.109E+02 0.177E+02   -.208E+01 -.460E+00 0.599E+00
   -.185E+02 -.137E+02 -.177E+02   0.208E+02 0.143E+02 0.172E+02   -.231E+01 -.503E+00 0.537E+00
   -.175E+02 -.121E+02 -.153E+02   0.195E+02 0.123E+02 0.149E+02   -.197E+01 -.297E+00 0.373E+00
   -.180E+02 -.106E+02 -.186E+02   0.204E+02 0.105E+02 0.178E+02   -.239E+01 -.321E-01 0.731E+00
   0.279E+02 0.108E+02 0.192E+02   -.307E+02 -.107E+02 -.185E+02   0.277E+01 0.102E-02 -.702E+00
   0.208E+02 0.122E+02 0.182E+02   -.224E+02 -.124E+02 -.177E+02   0.170E+01 0.167E+00 -.499E+00
   0.191E+02 0.135E+02 0.184E+02   -.214E+02 -.140E+02 -.178E+02   0.222E+01 0.469E+00 -.563E+00
   0.191E+02 0.120E+02 0.183E+02   -.212E+02 -.124E+02 -.179E+02   0.201E+01 0.420E+00 -.436E+00
   0.502E+00 0.980E+01 0.184E+02   -.186E+01 -.102E+02 -.178E+02   0.143E+01 0.436E+00 -.592E+00
   0.184E+02 0.122E+02 0.174E+02   -.209E+02 -.121E+02 -.166E+02   0.236E+01 -.453E-01 -.747E+00
   0.183E+02 0.110E+02 0.186E+02   -.204E+02 -.114E+02 -.179E+02   0.208E+01 0.410E+00 -.627E+00
   0.182E+02 0.109E+02 0.173E+02   -.204E+02 -.114E+02 -.167E+02   0.228E+01 0.451E+00 -.679E+00
   -.710E+01 0.698E+01 -.232E+02   0.962E+01 -.632E+01 0.203E+02   -.255E+01 -.609E+00 0.288E+01
   0.395E+01 0.517E+01 -.383E+02   -.216E+01 -.520E+01 0.367E+02   -.180E+01 0.496E-01 0.169E+01
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   -.731E+02 -.446E+02 0.732E+02   0.870E+02 0.512E+02 -.866E+02   -.112E+02 -.532E+01 0.108E+02
   -.737E+02 -.491E+02 0.763E+02   0.877E+02 0.558E+02 -.897E+02   -.114E+02 -.537E+01 0.108E+02
   0.765E+02 0.461E+02 -.735E+02   -.906E+02 -.526E+02 0.871E+02   0.114E+02 0.519E+01 -.110E+02
   0.880E+02 0.480E+02 -.769E+02   -.102E+03 -.549E+02 0.891E+02   0.111E+02 0.556E+01 -.990E+01
   0.734E+02 0.512E+02 -.724E+02   -.874E+02 -.580E+02 0.859E+02   0.114E+02 0.550E+01 -.109E+02
   0.732E+02 0.497E+02 -.748E+02   -.870E+02 -.567E+02 0.883E+02   0.112E+02 0.565E+01 -.109E+02
   0.730E+02 0.468E+02 -.752E+02   -.868E+02 -.535E+02 0.887E+02   0.112E+02 0.537E+01 -.110E+02
   0.619E+02 0.447E+02 -.811E+02   -.762E+02 -.509E+02 0.951E+02   0.115E+02 0.499E+01 -.113E+02
   0.739E+02 0.482E+02 -.742E+02   -.877E+02 -.548E+02 0.876E+02   0.112E+02 0.538E+01 -.109E+02
   0.744E+02 0.472E+02 -.756E+02   -.883E+02 -.538E+02 0.893E+02   0.112E+02 0.542E+01 -.110E+02
   -.278E+02 -.217E+02 -.109E+02   0.281E+02 0.210E+02 0.117E+02   -.185E+00 0.593E+00 -.467E+00
 -----------------------------------------------------------------------------------------------
   -.164E-01 -.177E+01 -.161E+00   0.611E-12 -.306E-12 0.604E-12   0.184E+00 0.139E+01 0.337E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59895      2.66153      4.96972         0.003370      0.117715      0.044548
      1.61332     -1.00533     11.87493         0.004399      0.020301      0.022574
      1.81542     10.15496      4.97009         0.069937     -0.084984     -0.044073
     -0.18077      6.50649     11.86908        -0.038916     -0.030041     -0.000106
     10.92907      2.64476      4.97973        -0.009411      0.011457      0.014562
      8.94877     -1.00025     11.85593        -0.019127      0.095197      0.022696
      9.13009     10.14645      4.98627        -0.041721     -0.030284     -0.008884
      7.14338      6.51155     11.84204         0.059664     -0.082146     -0.019219
     -0.06253      1.22826      1.89210        -0.014315      0.011552      0.032083
     -2.03907     -2.43984      8.79303         0.016399      0.019010      0.011094
     -1.87505      8.72545      1.88894        -0.004992     -0.040134     -0.053094
     -3.84927      5.09103      8.78434        -0.006419     -0.014939      0.001921
      7.26241      1.22217      1.91162         0.029365      0.021579      0.003208
      5.29307     -2.42149      8.78514        -0.013155      0.056401      0.085149
      5.46792      8.74004      1.89656         0.012160     -0.012189     -0.019691
      3.46991      5.08166      8.78474         0.022793     -0.094326     -0.020198
      1.86382     -5.25195     12.33690        -0.011651      0.002672      0.024368
      2.03614      5.94482      5.47173        -0.031487     -0.001212     -0.055937
      0.05586      2.29420     12.33799         0.005456     -0.002341      0.007809
     11.19170     -1.59404      5.45648         0.014722      0.000576      0.031799
      9.18379     -5.23321     12.34548         0.120189      0.092106      0.124241
      9.36117      5.93424      5.46041         0.008272      0.007294      0.017165
      7.38216      2.28320     12.34249        -0.012836     -0.023847     -0.030218
     -0.30168      5.45060      1.41732         0.043026      0.030226      0.044065
     -2.28066      1.81316      8.29797        -0.010518     -0.001523     -0.011502
     -2.11969     12.96237      1.39707        -0.034343     -0.031892     -0.068026
     -4.09331      9.29629      8.30322        -0.011877     -0.002495     -0.008100
      7.02075      5.44550      1.42702        -0.011239      0.001619     -0.014790
      5.04143      1.78832      8.30596         0.015644     -0.032767      0.055909
      5.22901     12.96337      1.41743        -0.014633     -0.011267     -0.020457
      3.22635      9.33195      8.27780        -0.035959      0.060279     -0.152338
      3.83110      5.40650      1.16533         0.004832     -0.036922     -0.023150
      1.83571      1.76392      8.06642         0.083865      0.063910     -0.003381
      2.02955     12.90674      1.17424        -0.044533     -0.105641     -0.075305
      0.02790      9.28973      8.02996        -0.099662     -0.030707      0.024933
     11.15537      5.39340      1.17487        -0.056821      0.026996     -0.031377
      9.18696      1.74566      8.06182        -0.067771      0.056973      0.067810
      9.34751     12.91554      1.16427         0.019567     -0.074729     -0.013043
      7.36890      9.24585      8.06204         0.031186     -0.101872     -0.026660
     -0.28131     -1.51599      5.71705        -0.067674      0.103030      0.047671
     -2.27592     -5.16721     12.56292         0.108061      0.026730      0.002179
     -2.09843      5.98298      5.70699        -0.025855      0.001733      0.025087
     -4.07321      2.33989     12.58229        -0.098966      0.001188     -0.001704
      7.11628     -1.53657      5.71474         0.085563      0.079264      0.018607
      5.04790     -5.18178     12.59183        -0.064564      0.105699      0.043922
      5.22765      5.98610      5.71437         0.076576     -0.001509      0.008190
      3.24697      2.34348     12.58420         0.089972     -0.079284     -0.057612
      3.77676      2.43731      1.04363        -0.067727      0.047549      0.013350
      1.74617     -1.21741      8.03190        -0.033289      0.022729      0.068632
      1.97532      9.93046      1.07311        -0.031328     -0.032088     -0.034724
     -0.02233      6.30036      7.95646        -0.062577     -0.066718      0.040952
     11.10186      2.40634      1.08181        -0.069313      0.024183      0.077210
      9.17389     -1.23362      7.96685        -0.025967      0.092394      0.004047
      9.29902      9.92797      1.07466         0.100235     -0.021954     -0.088557
      7.31624      6.26899      7.95485        -0.020983     -0.080153      0.088832
     -0.23209      1.46170      5.80860        -0.009011      0.032632      0.016988
     -2.22222     -2.18521     12.67660         0.053789      0.031193     -0.059618
     -2.06124      8.95765      5.80091         0.005328     -0.055900      0.038347
     -4.02556      5.31684     12.68280        -0.033156     -0.045700     -0.037582
      7.09164      1.45008      5.81686        -0.031764      0.059841      0.080987
      5.09995     -2.20097     12.69306         0.029974      0.117892     -0.099801
      5.29255      8.97250      5.80218         0.076761     -0.027105     -0.066002
      3.29550      5.32318     12.67742         0.086869     -0.110905      0.015766
      3.62723     -0.18090      2.68035        -0.031658     -0.049361     -0.177783
      1.63132     -3.85286      9.63114        -0.028724      0.003859      0.039144
      1.83555      7.32231      2.73968        -0.053409     -0.033229      0.017103
     -0.15465      3.69479      9.62312        -0.032406     -0.021305      0.042664
     10.95678     -0.20456      2.74389         0.045496     -0.024668      0.027122
      8.98604     -3.84711      9.61557         0.107050      0.042213     -0.107750
      9.15593      7.31650      2.74276        -0.003728      0.006897      0.001235
      7.17496      3.65774      9.62377        -0.049969     -0.031823      0.076344
     -0.09545      4.06820      4.14224         0.021043      0.023782     -0.027835
     -2.07608      0.42558     11.01163         0.004226      0.017019     -0.010743
     -1.94922     11.55037      4.11246        -0.089243      0.061003     -0.121775
     -3.87929      7.92721     11.01712        -0.016313     -0.023366      0.001300
      7.22475      4.06293      4.14663         0.017750      0.008871     -0.003251
      5.24610      0.41171     11.02683         0.122549      0.046839     -0.022003
      5.49060     11.57395      4.12379        -0.007598     -0.002565     -0.002009
      3.43266      7.93133     11.01473        -0.196643     -0.083756      0.115785
     -1.79461     -1.98078      5.84224        -0.003614     -0.010695     -0.019077
     -3.80213     -5.61688     12.70292        -0.066085     -0.009702     -0.024757
     -3.62241      5.54025      5.84195        -0.026866      0.013381      0.002752
     -5.59988      1.89698     12.72082         0.029732      0.007072      0.008405
      5.60189     -2.04412      5.87123        -0.075474      0.080736     -0.032934
      3.52924     -5.64192     12.72609        -0.009257     -0.027561     -0.011692
      3.70042      5.54975      5.85466        -0.063741     -0.007465      0.019504
      1.72282      1.90017     12.71773        -0.054846      0.008821      0.011608
      5.35639      5.84654      1.03461         0.044027     -0.013907     -0.001087
      3.37137      2.16908      7.92975        -0.028381      0.007862     -0.037021
      3.55400     13.34596      1.04798         0.067127      0.033358      0.015712
      1.56250      9.71524      7.89628         0.063592     -0.003501      0.022345
     12.68138      5.83614      1.04071         0.046775     -0.009493     -0.015094
     10.70388      2.20817      7.91193         0.062733     -0.003257     -0.008042
     10.87265     13.36483      1.02022        -0.015263      0.027672      0.003540
      8.89070      9.69350      7.92854         0.033230      0.025199      0.004521
      3.90024      1.37276      2.27110        -0.010274     -0.046121      0.090582
      1.83132     -2.26182      9.26468         0.036877      0.051336     -0.094057
      2.09663      8.88742      2.31318         0.008659     -0.013438      0.037068
      0.09747      5.26707      9.20589         0.007495      0.056668     -0.019315
     11.22446      1.36285      2.31858         0.010106     -0.008760     -0.023248
      9.27670     -2.29087      9.20165        -0.027648     -0.042866      0.009848
      9.41831      8.88387      2.31291        -0.001890     -0.032111      0.044794
      7.44217      5.22001      9.19013         0.001449      0.090364     -0.049227
     -0.34529      2.49998      4.56548        -0.003643      0.020098     -0.022361
     -2.34523     -1.13999     11.43995        -0.007135     -0.039978      0.011241
     -2.21436     10.00041      4.55172         0.135368      0.087308      0.039619
     -4.16124      6.36884     11.45475        -0.003579      0.032750     -0.004329
      6.96522      2.49513      4.57996        -0.001076      0.008184     -0.027758
      4.97625     -1.15311     11.45515        -0.003210     -0.070974      0.034797
      5.19190     10.01733      4.56301        -0.019698      0.005696      0.018999
      3.18187      6.37093     11.43124         0.033558      0.063155     -0.017202
      5.03849      2.35521      0.09506         0.044380     -0.056945     -0.010783
      3.05684     -1.32247      7.11803         0.021098     -0.058280     -0.108922
      3.23474      9.85837      0.11254         0.009137      0.026161      0.003764
      1.23924      6.21774      6.99788         0.088174      0.024978     -0.023823
     12.36025      2.31808      0.11138         0.004583     -0.062369     -0.066105
     10.42288     -1.33099      6.99881         0.022302     -0.035941     -0.036130
     10.56059      9.84230      0.11351        -0.052698      0.029397      0.086326
      8.56978      6.19917      6.98961         0.050936      0.018608     -0.045932
     -1.49157      1.54435      6.76681         0.003663     -0.016367     -0.003304
     -3.47535     -2.11095     13.64625        -0.086452     -0.021757      0.029739
     -3.31212      9.03344      6.76809         0.002503      0.025353     -0.010348
     -5.28660      5.38032     13.64442         0.011605      0.037400      0.008595
      5.82427      1.51511      6.77216         0.002440     -0.030860     -0.048089
      3.84734     -2.12360     13.65869        -0.048640     -0.033040      0.045772
      4.02604      9.06914      6.75889        -0.044206      0.033978      0.078006
      2.03662      5.41442     13.63337        -0.063510      0.041714      0.039017
      4.85693     -1.07687      2.12673         0.033579     -0.029222      0.035317
      2.87637     -4.67008      8.96229         0.042080     -0.021462     -0.021999
      3.05786      6.44846      2.11290        -0.037598      0.058031      0.049196
      1.08251      2.84558      8.98591         0.025540     -0.029337     -0.028997
     12.18392     -1.07427      2.11354        -0.046293      0.052340      0.029462
     10.19400     -4.74579      9.01281        -0.034330      0.011750      0.037712
     10.38351      6.44281      2.11729        -0.011264      0.006682      0.018221
      8.40243      2.77937      9.01272         0.052377     -0.046875     -0.048262
     -1.32489      4.93479      4.76500         0.033333     -0.045695     -0.035191
     -3.30683      1.29199     11.63578         0.042284     -0.029951     -0.032686
     -3.08943     12.47598      4.78148         0.041938      0.010248     -0.024119
     -5.10308      8.82066     11.62310        -0.010043     -0.005890      0.005232
      5.99427      4.93290      4.77093         0.003182     -0.007172     -0.002874
      4.02278      1.29339     11.64068        -0.059512      0.044938      0.036902
      4.29530     12.48464      4.75320        -0.052408     -0.028939      0.015346
      2.22497      8.81096     11.64001         0.038962     -0.009746     -0.026168
      3.69214     -0.18114      4.30655         0.004875     -0.154479     -0.043602
      1.74119     -3.92513     11.22202         0.005696      0.001902     -0.026172
      1.91691      7.27207      4.34006         0.021998      0.020559      0.020237
     -0.06370      3.63129     11.22012         0.002815      0.029125     -0.003082
     11.04743     -0.26047      4.34182        -0.005161      0.014253     -0.033035
      9.03572     -3.90384     11.21951        -0.092739     -0.114605     -0.049162
      9.24510      7.26872      4.34103         0.007152      0.026842      0.000440
      7.25086      3.61525     11.22248         0.019410      0.045040      0.002959
     -0.17253      4.11912      2.54235        -0.015181     -0.014169     -0.013662
     -2.15765      0.47648      9.41346        -0.000813     -0.021154      0.000812
     -2.01895     11.62786      2.52349         0.044339      0.024573      0.099588
     -3.95847      7.96384      9.41905        -0.000412     -0.001010     -0.004688
      7.13367      4.11088      2.54874        -0.008631     -0.028060     -0.013191
      5.16937      0.45514      9.42678        -0.028230     -0.035830     -0.038970
      5.38795     11.62366      2.52771        -0.008194      0.008219      0.008672
      3.36006      8.00266      9.41250         0.122598      0.078448      0.069767
      3.66863      3.89531      1.74770         0.002255      0.010228      0.014157
      1.64182      0.26688      8.67898         0.024334     -0.092084     -0.036861
      1.86119     11.40233      1.76495        -0.011943      0.034385      0.014923
     -0.13742      7.78458      8.61988         0.026429      0.036585     -0.003837
     11.00319      3.88092      1.75661         0.016137     -0.017362     -0.022455
      9.06581      0.23385      8.65283         0.000281     -0.029457     -0.009222
      9.20050     11.40688      1.74930        -0.006583      0.026467      0.000164
      7.20682      7.73936      8.64896        -0.022517      0.029854      0.003966
     -0.11889     -0.01370      5.12612         0.012076     -0.024222     -0.014796
     -2.12672     -3.65713     11.98220        -0.019234      0.008169      0.006092
     -1.93698      7.49140      5.11601         0.000834      0.028070      0.005662
     -3.91021      3.84834     11.99677         0.013094      0.002052      0.007865
      7.19828     -0.02481      5.13108        -0.023081     -0.047406     -0.008990
      5.20344     -3.67541     12.00578         0.018843     -0.030023     -0.006434
      5.38538      7.49625      5.12956        -0.013916      0.006069      0.022250
      3.40432      3.85323     11.99523        -0.011291      0.015944     -0.001202
      1.31148      4.53987      4.73087         0.015418     -0.001393      0.036994
     -0.66988      0.88978     11.60388        -0.003497     -0.024071     -0.005024
     -0.48641     11.97259      4.68710        -0.055095      0.121174      0.034791
     -2.46977      8.37874     11.61263         0.010677     -0.004818      0.008953
      8.63426      4.52959      4.72868        -0.019610     -0.036611     -0.004224
      6.65893      0.87414     11.61064        -0.049506     -0.060973     -0.015440
      6.90394     12.01931      4.71533        -0.036420     -0.012562     -0.004865
      4.85456      8.39898     11.58767        -0.021354      0.031110     -0.063007
      2.21892     -0.66675      2.12937        -0.007944     -0.022023      0.066517
      0.23423     -4.33469      9.03443         0.013065      0.012945     -0.002438
      0.42268      6.85518      2.16037         0.004191      0.000150     -0.022659
     -1.55631      3.21906      9.03068         0.008599      0.035368      0.000943
      9.54746     -0.66460      2.15503         0.000610      0.015874     -0.004233
      7.56689     -4.30102      9.02610        -0.002097     -0.067909      0.042888
      7.74618      6.85011      2.16047         0.014566      0.026282      0.008882
      5.76675      3.19367      9.03431        -0.006920      0.044762     -0.027575
      1.16802      1.76248      6.58015         0.009643     -0.010015     -0.011118
     -0.82161     -1.87850     13.44370         0.000480     -0.027111      0.001223
     -0.65948      9.30794      6.54960         0.035867      0.036005      0.006779
     -2.63037      5.63335     13.45745         0.043609      0.043295      0.084328
      8.48824      1.75343      6.58981        -0.016935     -0.031688     -0.044276
      6.50520     -1.89280     13.45247         0.013798     -0.037236      0.019595
      6.68347      9.27349      6.58642        -0.033176      0.020566     -0.002657
      4.69386      5.64001     13.44296        -0.018099      0.053781     -0.016432
      2.37402      2.12218      0.28524         0.010949     -0.039216      0.024474
      0.39419     -1.53454      7.19673         0.043815     -0.015657      0.022806
      0.57592      9.61908      0.30518         0.042799      0.023344      0.041985
     -1.41416      5.97270      7.18471         0.003588      0.030839      0.000846
      9.70613      2.09641      0.30839         0.034176     -0.037549     -0.020739
      7.77819     -1.54129      7.19785        -0.054680     -0.054156     -0.046044
      7.90033      9.62463      0.30432        -0.033007      0.027275      0.007070
      5.91204      5.96418      7.19293        -0.026998      0.023757     -0.019923
      3.85532     -1.57711      5.48582        -0.034778     -0.046786      0.111283
 -----------------------------------------------------------------------------------
    total drift:                               -0.083495     -0.080202     -0.045156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.10338786 eV

  energy  without entropy=    -2095.07480973  energy(sigma->0) =    -2095.08909879

 d Force = 0.2126315E-01[-0.613E-02, 0.487E-01]  d Energy = 0.2135940E-01-0.963E-04
 d Force = 0.2629604E+00[ 0.116E+00, 0.410E+00]  d Ewald  = 0.2630333E+00-0.729E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9446: real time      2.9556


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.603E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3060
 eigenvalue spectrum of G is  0.2835  0.2835  6.3511


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0801
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7347: real time      0.7384
    POTLOK:  cpu time      2.9405: real time      2.9530
    EDDIAG:  cpu time     83.6087: real time     84.0554
    CHARGE:  cpu time      0.2544: real time      0.2561
 writing wavefunctions
     LOOP+:  cpu time   4680.4359: real time   4718.0541


--------------------------------------- Ionic step        6  -------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2479
    SETDIJ:  cpu time      2.6920: real time      2.7056
    TRIAL :  cpu time     86.0834: real time     86.5907
    CORREC:  cpu time     87.0360: real time     87.4891
    CHARGE:  cpu time      0.2584: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    176.3303: real time    177.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4935120E-01  (-0.4746613E-01)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9823363 magnetization       3.5817949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27104.72613783
  -exchange      EXHF   =      4799.64959193
  -V(xc)+E(xc)   XCENC  =      1966.93137825
  PAW double counting   =    318792.17502722  -317914.59524749
  entropy T*S    EENTRO =        -0.02842574
  eigenvalues    EBANDS =    -10853.71847415
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.05403569 eV

  energy without entropy =    -2095.02560995  energy(sigma->0) =    -2095.03982282
  exchange ACFDT corr.  =        -0.43018153  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      4.4670: real time      4.4872
    SETDIJ:  cpu time      3.1174: real time      3.1317
    TRIAL :  cpu time     99.8407: real time    100.4242
    CORREC:  cpu time     88.6052: real time     89.6096
    CHARGE:  cpu time      0.2584: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    196.3009: real time    197.9266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4741230E-01  (-0.1065915E-01)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9831224 magnetization       3.5814921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.21493991
  -exchange      EXHF   =      4799.63931651
  -V(xc)+E(xc)   XCENC  =      1966.93167862
  PAW double counting   =    318794.62054028  -317917.03001573
  entropy T*S    EENTRO =        -0.02826370
  eigenvalues    EBANDS =    -10853.27774854
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.10144798 eV

  energy without entropy =    -2095.07318428  energy(sigma->0) =    -2095.08731613
  exchange ACFDT corr.  =        -0.42199684  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2479
    SETDIJ:  cpu time      2.6872: real time      2.6989
    TRIAL :  cpu time     85.8850: real time     86.3502
    CORREC:  cpu time     86.9487: real time     87.4181
    CHARGE:  cpu time      0.2604: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    176.0292: real time    176.9803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049923E-01  (-0.2314663E-02)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828772 magnetization       3.5815330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.44870317
  -exchange      EXHF   =      4799.66811805
  -V(xc)+E(xc)   XCENC  =      1966.93884110
  PAW double counting   =    318798.71232343  -317921.12717473
  entropy T*S    EENTRO =        -0.02824724
  eigenvalues    EBANDS =    -10853.08523472
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11194721 eV

  energy without entropy =    -2095.08369997  energy(sigma->0) =    -2095.09782359
  exchange ACFDT corr.  =        -0.43358635  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2447
    SETDIJ:  cpu time      2.6934: real time      2.7047
    TRIAL :  cpu time     86.5703: real time     87.0425
    CORREC:  cpu time     87.0063: real time     87.4954
    CHARGE:  cpu time      0.2572: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    176.7819: real time    177.7601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314833E-02  (-0.4861820E-03)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828609 magnetization       3.5818715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.25751454
  -exchange      EXHF   =      4799.66223347
  -V(xc)+E(xc)   XCENC  =      1966.93502864
  PAW double counting   =    318798.94957676  -317921.36047785
  entropy T*S    EENTRO =        -0.02823266
  eigenvalues    EBANDS =    -10853.27300781
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11426204 eV

  energy without entropy =    -2095.08602938  energy(sigma->0) =    -2095.10014571
  exchange ACFDT corr.  =        -0.43362498  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2438
    SETDIJ:  cpu time      2.6934: real time      2.7047
    TRIAL :  cpu time     88.0564: real time     88.6324
    CORREC:  cpu time     87.0225: real time     87.5153
    CHARGE:  cpu time      0.2572: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    178.2738: real time    179.3585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4861908E-03  (-0.1631392E-03)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828321 magnetization       3.5820278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.31939650
  -exchange      EXHF   =      4799.67372657
  -V(xc)+E(xc)   XCENC  =      1966.93884439
  PAW double counting   =    318801.50267833  -317923.91282689
  entropy T*S    EENTRO =        -0.02822518
  eigenvalues    EBANDS =    -10853.22768801
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11474823 eV

  energy without entropy =    -2095.08652305  energy(sigma->0) =    -2095.10063564
  exchange ACFDT corr.  =        -0.43604219  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2476
    SETDIJ:  cpu time      2.6955: real time      2.7066
    TRIAL :  cpu time     92.0581: real time     93.4141
    CORREC:  cpu time     86.9977: real time     87.4769
    CHARGE:  cpu time      0.2578: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    182.2568: real time    184.1075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1631297E-03  (-0.9309890E-04)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9827103 magnetization       3.5819671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.28954946
  -exchange      EXHF   =      4799.67491600
  -V(xc)+E(xc)   XCENC  =      1966.93822799
  PAW double counting   =    318802.42969030  -317924.84154932
  entropy T*S    EENTRO =        -0.02822059
  eigenvalues    EBANDS =    -10853.25656821
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11491136 eV

  energy without entropy =    -2095.08669077  energy(sigma->0) =    -2095.10080107
  exchange ACFDT corr.  =        -0.43800562  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2474
    SETDIJ:  cpu time      2.6960: real time      2.7073
    TRIAL :  cpu time     85.8203: real time     86.2836
    CORREC:  cpu time     87.1157: real time     87.6142
    CHARGE:  cpu time      0.2635: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time    176.1429: real time    177.1208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9309054E-04  (-0.7092804E-04)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9826793 magnetization       3.5818765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.27731339
  -exchange      EXHF   =      4799.67736620
  -V(xc)+E(xc)   XCENC  =      1966.93828166
  PAW double counting   =    318803.31544489  -317925.72692691
  entropy T*S    EENTRO =        -0.02821723
  eigenvalues    EBANDS =    -10853.27178284
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11500445 eV

  energy without entropy =    -2095.08678722  energy(sigma->0) =    -2095.10089584
  exchange ACFDT corr.  =        -0.43988922  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2444
    SETDIJ:  cpu time      2.6982: real time      2.7095
    TRIAL :  cpu time     85.8299: real time     86.2958
    CORREC:  cpu time     87.1113: real time     87.5948
    CHARGE:  cpu time      0.2588: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    176.1424: real time    177.1183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7094391E-04  (-0.4919023E-04)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9827229 magnetization       3.5818617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.28023046
  -exchange      EXHF   =      4799.68102396
  -V(xc)+E(xc)   XCENC  =      1966.93880545
  PAW double counting   =    318803.28049399  -317925.69169348
  entropy T*S    EENTRO =        -0.02821547
  eigenvalues    EBANDS =    -10853.27340415
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11507540 eV

  energy without entropy =    -2095.08685993  energy(sigma->0) =    -2095.10096766
  exchange ACFDT corr.  =        -0.44229954  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      5.0321: real time      5.0562
    SETDIJ:  cpu time      3.1351: real time      3.1506
    TRIAL :  cpu time     99.6473: real time    100.2340
    CORREC:  cpu time     86.9811: real time     87.5244
    CHARGE:  cpu time      0.2614: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    195.0684: real time    196.2421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4920111E-04  (-0.3136405E-04)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9827479 magnetization       3.5818377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.27727034
  -exchange      EXHF   =      4799.68307146
  -V(xc)+E(xc)   XCENC  =      1966.93880041
  PAW double counting   =    318801.94755555  -317924.35965332
  entropy T*S    EENTRO =        -0.02821488
  eigenvalues    EBANDS =    -10853.27755941
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11512460 eV

  energy without entropy =    -2095.08690972  energy(sigma->0) =    -2095.10101716
  exchange ACFDT corr.  =        -0.44450236  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2455
    SETDIJ:  cpu time      2.6930: real time      2.7041
    TRIAL :  cpu time     85.7150: real time     86.1871
    CORREC:  cpu time     86.9228: real time     87.4081
    CHARGE:  cpu time      0.2553: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    175.8420: real time    176.8155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3136392E-04  (-0.1988677E-04)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9827749 magnetization       3.5817768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.27650162
  -exchange      EXHF   =      4799.68432805
  -V(xc)+E(xc)   XCENC  =      1966.93872895
  PAW double counting   =    318800.74113946  -317923.15355337
  entropy T*S    EENTRO =        -0.02821487
  eigenvalues    EBANDS =    -10853.27922906
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11515596 eV

  energy without entropy =    -2095.08694109  energy(sigma->0) =    -2095.10104853
  exchange ACFDT corr.  =        -0.44606562  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      4.7540: real time      4.7764
    SETDIJ:  cpu time      3.1524: real time      3.1676
    TRIAL :  cpu time     99.2766: real time     99.8675
    CORREC:  cpu time     86.9763: real time     87.4537
    CHARGE:  cpu time      0.2563: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    194.4174: real time    195.5371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988644E-04  (-0.1216666E-04)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828109 magnetization       3.5817310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.28381359
  -exchange      EXHF   =      4799.68570786
  -V(xc)+E(xc)   XCENC  =      1966.93891006
  PAW double counting   =    318800.43416679  -317922.84616121
  entropy T*S    EENTRO =        -0.02821511
  eigenvalues    EBANDS =    -10853.27391742
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11517585 eV

  energy without entropy =    -2095.08696074  energy(sigma->0) =    -2095.10106829
  exchange ACFDT corr.  =        -0.44718488  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2449
    SETDIJ:  cpu time      2.6959: real time      2.7072
    TRIAL :  cpu time     85.8364: real time     86.2984
    CORREC:  cpu time    102.9312: real time    103.5396
    CHARGE:  cpu time      0.2596: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    191.9676: real time    193.0648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216413E-04  (-0.7997073E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828202 magnetization       3.5817174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.28972625
  -exchange      EXHF   =      4799.68657678
  -V(xc)+E(xc)   XCENC  =      1966.93902543
  PAW double counting   =    318800.52528912  -317922.93727563
  entropy T*S    EENTRO =        -0.02821548
  eigenvalues    EBANDS =    -10853.26900887
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11518801 eV

  energy without entropy =    -2095.08697254  energy(sigma->0) =    -2095.10108027
  exchange ACFDT corr.  =        -0.44793231  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2469
    SETDIJ:  cpu time      2.6875: real time      2.6991
    TRIAL :  cpu time     85.9357: real time     86.3950
    CORREC:  cpu time     87.0705: real time     87.5467
    CHARGE:  cpu time      0.2637: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    176.2040: real time    177.1559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7997317E-05  (-0.5367275E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828080 magnetization       3.5817249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29149969
  -exchange      EXHF   =      4799.68691398
  -V(xc)+E(xc)   XCENC  =      1966.93901208
  PAW double counting   =    318800.54291432  -317922.95506910
  entropy T*S    EENTRO =        -0.02821585
  eigenvalues    EBANDS =    -10853.26739864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11519601 eV

  energy without entropy =    -2095.08698016  energy(sigma->0) =    -2095.10108808
  exchange ACFDT corr.  =        -0.44839365  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2474
    SETDIJ:  cpu time      2.6934: real time      2.7048
    TRIAL :  cpu time     87.7867: real time     88.2665
    CORREC:  cpu time     86.8652: real time     87.3431
    CHARGE:  cpu time      0.2639: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time    177.8562: real time    178.8375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5366107E-05  (-0.3875903E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828046 magnetization       3.5817470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29267235
  -exchange      EXHF   =      4799.68719064
  -V(xc)+E(xc)   XCENC  =      1966.93903439
  PAW double counting   =    318800.56129337  -317922.97330583
  entropy T*S    EENTRO =        -0.02821613
  eigenvalues    EBANDS =    -10853.26667227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11520138 eV

  energy without entropy =    -2095.08698525  energy(sigma->0) =    -2095.10109331
  exchange ACFDT corr.  =        -0.44864973  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2461
    SETDIJ:  cpu time      2.6947: real time      2.7064
    TRIAL :  cpu time     88.0540: real time     88.5394
    CORREC:  cpu time     86.8774: real time     87.3557
    CHARGE:  cpu time      0.2580: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    178.1399: real time    179.1203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3874550E-05  (-0.3145539E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828112 magnetization       3.5817736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29627687
  -exchange      EXHF   =      4799.68769147
  -V(xc)+E(xc)   XCENC  =      1966.93920029
  PAW double counting   =    318800.62140002  -317923.03333001
  entropy T*S    EENTRO =        -0.02821628
  eigenvalues    EBANDS =    -10853.26382055
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11520525 eV

  energy without entropy =    -2095.08698897  energy(sigma->0) =    -2095.10109711
  exchange ACFDT corr.  =        -0.44880235  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.6942: real time      2.7055
    TRIAL :  cpu time     96.3598: real time     98.2550
    CORREC:  cpu time     87.1637: real time     87.6537
    CHARGE:  cpu time      0.2637: real time      0.2650
    --------------------------------------------
      LOOP:  cpu time    186.7358: real time    189.1367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3145902E-05  (-0.2523879E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828122 magnetization       3.5817945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29697668
  -exchange      EXHF   =      4799.68797901
  -V(xc)+E(xc)   XCENC  =      1966.93930000
  PAW double counting   =    318800.67651012  -317923.08858670
  entropy T*S    EENTRO =        -0.02821631
  eigenvalues    EBANDS =    -10853.26336440
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11520840 eV

  energy without entropy =    -2095.08699209  energy(sigma->0) =    -2095.10110024
  exchange ACFDT corr.  =        -0.44888023  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2452
    SETDIJ:  cpu time      2.6919: real time      2.7033
    TRIAL :  cpu time     86.2768: real time     86.8178
    CORREC:  cpu time     89.1175: real time     89.6347
    CHARGE:  cpu time      0.2557: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    178.5962: real time    179.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2524447E-05  (-0.1802509E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828113 magnetization       3.5818095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29556158
  -exchange      EXHF   =      4799.68807875
  -V(xc)+E(xc)   XCENC  =      1966.93933314
  PAW double counting   =    318800.79011786  -317923.20227548
  entropy T*S    EENTRO =        -0.02821627
  eigenvalues    EBANDS =    -10853.26483384
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11521092 eV

  energy without entropy =    -2095.08699466  energy(sigma->0) =    -2095.10110279
  exchange ACFDT corr.  =        -0.44889498  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2445
    SETDIJ:  cpu time      2.6968: real time      2.7085
    TRIAL :  cpu time     86.2734: real time     86.7521
    CORREC:  cpu time     87.0725: real time     87.5563
    CHARGE:  cpu time      0.2508: real time      0.2521
    --------------------------------------------
      LOOP:  cpu time    176.5365: real time    177.5264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802867E-05  (-0.1395539E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828135 magnetization       3.5818205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29483377
  -exchange      EXHF   =      4799.68814652
  -V(xc)+E(xc)   XCENC  =      1966.93936384
  PAW double counting   =    318800.97505030  -317923.38722777
  entropy T*S    EENTRO =        -0.02821619
  eigenvalues    EBANDS =    -10853.26564210
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11521272 eV

  energy without entropy =    -2095.08699653  energy(sigma->0) =    -2095.10110463
  exchange ACFDT corr.  =        -0.44888666  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2465: real time      0.2479
    SETDIJ:  cpu time      2.6948: real time      2.7059
    TRIAL :  cpu time     85.8469: real time     86.3557
    CORREC:  cpu time     87.0388: real time     87.5279
    CHARGE:  cpu time      0.2551: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    176.0830: real time    177.1076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395812E-05  (-0.1017550E-05)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828188 magnetization       3.5818289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29498855
  -exchange      EXHF   =      4799.68819660
  -V(xc)+E(xc)   XCENC  =      1966.93939552
  PAW double counting   =    318801.19842481  -317923.61063534
  entropy T*S    EENTRO =        -0.02821612
  eigenvalues    EBANDS =    -10853.26553749
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11521412 eV

  energy without entropy =    -2095.08699800  energy(sigma->0) =    -2095.10110606
  exchange ACFDT corr.  =        -0.44887228  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6846: real time      2.6966
    TRIAL :  cpu time     87.0219: real time     87.5370
    CORREC:  cpu time     87.0375: real time     87.5229
    CHARGE:  cpu time      0.2567: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    177.2464: real time    178.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016106E-05  (-0.6108621E-06)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828236 magnetization       3.5818304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29474935
  -exchange      EXHF   =      4799.68814414
  -V(xc)+E(xc)   XCENC  =      1966.93938609
  PAW double counting   =    318801.39169286  -317923.80397645
  entropy T*S    EENTRO =        -0.02821609
  eigenvalues    EBANDS =    -10853.26564283
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11521514 eV

  energy without entropy =    -2095.08699905  energy(sigma->0) =    -2095.10110709
  exchange ACFDT corr.  =        -0.44885426  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2471
    SETDIJ:  cpu time      2.6924: real time      2.7035
    TRIAL :  cpu time     85.8518: real time     86.3671
    CORREC:  cpu time     86.9253: real time     87.4022
    EDDIAG:  cpu time     83.4601: real time     83.9164
    CHARGE:  cpu time      0.2806: real time      0.2821
    --------------------------------------------
      LOOP:  cpu time    259.4675: real time    260.9320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6094542E-06  (-0.3681410E-06)
 number of electron    1123.9999987 magnetization       4.9999986
 augmentation part      141.9828262 magnetization       3.5818280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.51957257
  -Hartree energ DENC   =    -27105.29469394
  -exchange      EXHF   =      4799.68805105
  -V(xc)+E(xc)   XCENC  =      1966.93937339
  PAW double counting   =    318801.48227446  -317923.89458536
  entropy T*S    EENTRO =        -0.02821608
  eigenvalues    EBANDS =    -10853.26559967
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11521575 eV

  energy without entropy =    -2095.08699967  energy(sigma->0) =    -2095.10110771
  exchange ACFDT corr.  =        -0.44883798  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8677


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2812       2  -5.0797       3  -5.3061       4  -5.1677       5  -5.1182
       6  -5.1923       7  -5.1521       8  -5.2529       9  -5.2549      10  -5.1845
      11  -5.1647      12  -5.0800      13  -5.2084      14  -5.2676      15  -5.0911
      16  -5.2454      17 -70.7313      18 -70.7527      19 -70.6730      20 -70.7663
      21 -71.1669      22 -70.6746      23 -70.6510      24 -70.7378      25 -70.6799
      26 -70.9020      27 -70.7625      28 -70.6803      29 -70.6986      30 -70.7859
      31 -71.1720      32 -81.9611      33 -82.0125      34 -82.0830      35 -82.1432
      36 -81.9765      37 -81.9579      38 -82.0138      39 -82.0646      40 -82.1196
      41 -82.0855      42 -81.9691      43 -81.9111      44 -82.1170      45 -82.1203
      46 -81.9784      47 -81.9369      48 -82.0669      49 -82.1736      50 -81.9467
      51 -82.0034      52 -82.1068      53 -82.0626      54 -81.9201      55 -81.9506
      56 -81.9821      57 -81.9769      58 -82.1266      59 -81.9792      60 -81.9983
      61 -81.9588      62 -82.0733      63 -82.0860      64 -82.0693      65 -81.6798
      66 -81.6191      67 -81.6031      68 -81.6599      69 -82.0151      70 -81.5780
      71 -81.5727      72 -81.6327      73 -81.5561      74 -82.1251      75 -81.6537
      76 -81.6006      77 -81.5738      78 -81.6787      79 -82.1563      80 -63.4900
      81 -63.6401      82 -63.3742      83 -63.3418      84 -63.8949      85 -63.5159
      86 -63.4265      87 -63.3485      88 -63.3763      89 -63.4120      90 -63.4753
      91 -63.6693      92 -63.4143      93 -63.3663      94 -63.4895      95 -63.4676
      96 -64.5478      97 -64.3574      98 -64.2254      99 -64.2402     100 -64.3004
     101 -64.5007     102 -64.1873     103 -64.2054     104 -64.2486     105 -64.2050
     106 -64.6270     107 -64.2474     108 -64.2352     109 -64.2022     110 -64.3054
     111 -64.5849     112 -63.3973     113 -63.9432     114 -63.2787     115 -63.3717
     116 -63.6537     117 -63.3971     118 -63.2542     119 -63.2881     120 -63.3079
     121 -63.3467     122 -63.4186     123 -63.3752     124 -63.3359     125 -63.2850
     126 -63.5655     127 -63.3907     128 -64.4108     129 -64.2363     130 -64.1120
     131 -64.1354     132 -64.1532     133 -64.3600     134 -64.0968     135 -64.0826
     136 -64.1246     137 -64.0533     138 -64.4850     139 -64.1882     140 -64.1099
     141 -64.0669     142 -64.2315     143 -64.4706     144 -64.3753     145 -63.1148
     146 -63.1184     147 -63.0567     148 -63.1236     149 -63.7527     150 -63.0405
     151 -63.0273     152 -63.1260     153 -63.0299     154 -63.4432     155 -63.1130
     156 -63.0544     157 -63.0467     158 -63.1341     159 -63.9780     160 -64.1629
     161 -64.2685     162 -64.1646     163 -64.2103     164 -64.1874     165 -64.1615
     166 -64.1130     167 -64.1671     168 -64.2110     169 -64.1788     170 -64.1814
     171 -64.0882     172 -64.2317     173 -64.1878     174 -64.1611     175 -64.1482
     176 -63.1163     177 -63.0109     178 -64.4433     179 -63.1215     180 -63.0392
     181 -63.0118     182 -63.1308     183 -64.0776     184 -63.4352     185 -63.1373
     186 -63.0879     187 -63.0427     188 -63.1135     189 -63.7311     190 -63.0230
     191 -63.0403     192 -64.2325     193 -64.2028     194 -64.3501     195 -64.2582
     196 -64.2111     197 -64.1902     198 -64.2914     199 -64.2837     200 -64.3075
     201 -64.3958     202 -64.1592     203 -64.2086     204 -64.3388     205 -64.3307
     206 -64.1525     207 -64.1969     208 -42.8304



 E-fermi :  -1.5975     XC(G=0):  -6.3553     alpha+bet : -9.1563

 Fermi energy:        -1.3865869595

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7835      1.00000
      2     -23.7495      1.00000
      3     -23.7275      1.00000
      4     -23.7126      1.00000
      5     -23.6104      1.00000
      6     -23.5698      1.00000
      7     -23.5567      1.00000
      8     -23.5366      1.00000
      9     -23.4048      1.00000
     10     -23.3956      1.00000
     11     -23.3511      1.00000
     12     -23.3374      1.00000
     13     -23.2906      1.00000
     14     -23.2564      1.00000
     15     -23.2285      1.00000
     16     -23.2142      1.00000
     17     -23.0442      1.00000
     18     -23.0148      1.00000
     19     -23.0121      1.00000
     20     -22.9918      1.00000
     21     -22.9864      1.00000
     22     -22.9793      1.00000
     23     -22.9694      1.00000
     24     -22.9664      1.00000
     25     -22.9476      1.00000
     26     -22.9404      1.00000
     27     -22.9270      1.00000
     28     -22.9050      1.00000
     29     -22.6481      1.00000
     30     -22.6268      1.00000
     31     -22.5841      1.00000
     32     -22.5719      1.00000
     33     -22.4401      1.00000
     34     -22.3898      1.00000
     35     -22.3596      1.00000
     36     -22.3474      1.00000
     37     -22.3384      1.00000
     38     -22.3240      1.00000
     39     -22.3151      1.00000
     40     -22.3096      1.00000
     41     -22.2931      1.00000
     42     -22.2848      1.00000
     43     -22.2656      1.00000
     44     -22.2579      1.00000
     45     -21.9747      1.00000
     46     -21.9532      1.00000
     47     -21.9270      1.00000
     48     -21.9133      1.00000
     49     -21.9058      1.00000
     50     -21.8670      1.00000
     51     -21.8401      1.00000
     52     -21.8378      1.00000
     53     -21.8319      1.00000
     54     -21.8175      1.00000
     55     -21.8163      1.00000
     56     -21.8049      1.00000
     57     -21.8003      1.00000
     58     -21.7967      1.00000
     59     -21.7813      1.00000
     60     -21.7795      1.00000
     61     -21.7629      1.00000
     62     -21.7611      1.00000
     63     -21.7561      1.00000
     64     -21.7489      1.00000
     65     -21.7319      1.00000
     66     -21.7192      1.00000
     67     -21.7065      1.00000
     68     -21.6207      1.00000
     69     -21.6066      1.00000
     70     -21.5676      1.00000
     71     -21.5434      1.00000
     72     -21.5132      1.00000
     73     -21.4597      1.00000
     74     -21.4414      1.00000
     75     -21.4164      1.00000
     76     -21.4046      1.00000
     77     -21.3948      1.00000
     78     -21.3873      1.00000
     79     -21.3565      1.00000
     80     -21.3545      1.00000
     81     -21.3403      1.00000
     82     -21.3258      1.00000
     83     -21.3032      1.00000
     84     -21.2770      1.00000
     85     -21.2681      1.00000
     86     -21.2464      1.00000
     87     -21.2417      1.00000
     88     -21.2186      1.00000
     89     -21.1531      1.00000
     90     -21.1331      1.00000
     91     -21.0981      1.00000
     92     -21.0755      1.00000
     93     -21.0627      1.00000
     94     -21.0514      1.00000
     95     -21.0493      1.00000
     96     -21.0349      1.00000
     97     -21.0311      1.00000
     98     -21.0115      1.00000
     99     -20.9978      1.00000
    100     -20.9917      1.00000
    101     -20.9854      1.00000
    102     -20.9799      1.00000
    103     -20.9692      1.00000
    104     -20.9540      1.00000
    105     -20.9344      1.00000
    106     -20.9281      1.00000
    107     -20.9062      1.00000
    108     -20.9045      1.00000
    109     -20.8947      1.00000
    110     -20.8846      1.00000
    111     -20.8739      1.00000
    112     -20.8591      1.00000
    113     -20.8534      1.00000
    114     -20.8456      1.00000
    115     -20.8077      1.00000
    116     -20.7976      1.00000
    117     -20.7448      1.00000
    118     -20.7385      1.00000
    119     -20.6982      1.00000
    120     -20.6369      1.00000
    121     -20.6336      1.00000
    122     -20.6234      1.00000
    123     -20.5542      1.00000
    124     -20.5484      1.00000
    125     -20.5214      1.00000
    126     -20.4584      1.00000
    127     -20.4539      1.00000
    128     -20.4483      1.00000
    129     -13.5844      1.00000
    130     -13.5583      1.00000
    131     -13.5568      1.00000
    132     -13.5480      1.00000
    133     -13.5339      1.00000
    134     -13.5327      1.00000
    135     -13.5291      1.00000
    136     -13.5253      1.00000
    137     -13.5193      1.00000
    138     -13.5192      1.00000
    139     -13.5087      1.00000
    140     -13.4962      1.00000
    141     -13.4936      1.00000
    142     -13.4904      1.00000
    143     -13.4887      1.00000
    144     -13.4774      1.00000
    145     -13.4713      1.00000
    146     -13.4669      1.00000
    147     -13.4662      1.00000
    148     -13.4624      1.00000
    149     -13.4567      1.00000
    150     -13.4538      1.00000
    151     -13.4506      1.00000
    152     -13.4484      1.00000
    153     -13.4414      1.00000
    154     -13.4398      1.00000
    155     -13.4368      1.00000
    156     -13.4241      1.00000
    157     -13.4164      1.00000
    158     -13.4077      1.00000
    159     -13.4068      1.00000
    160     -13.4012      1.00000
    161     -13.3968      1.00000
    162     -13.3860      1.00000
    163     -13.3725      1.00000
    164     -13.3719      1.00000
    165     -13.3709      1.00000
    166     -13.3698      1.00000
    167     -13.3602      1.00000
    168     -13.3596      1.00000
    169     -13.3531      1.00000
    170     -13.3487      1.00000
    171     -13.3343      1.00000
    172     -13.3335      1.00000
    173     -13.3225      1.00000
    174     -13.2979      1.00000
    175     -13.2853      1.00000
    176     -13.2845      1.00000
    177     -11.5715      1.00000
    178     -11.4670      1.00000
    179     -11.4165      1.00000
    180     -11.3579      1.00000
    181     -10.9804      1.00000
    182     -10.9300      1.00000
    183     -10.8865      1.00000
    184     -10.8381      1.00000
    185     -10.8069      1.00000
    186     -10.7898      1.00000
    187     -10.7607      1.00000
    188     -10.7245      1.00000
    189     -10.6893      1.00000
    190     -10.5993      1.00000
    191     -10.5808      1.00000
    192     -10.5060      1.00000
    193     -10.2277      1.00000
    194     -10.1664      1.00000
    195     -10.1152      1.00000
    196     -10.0965      1.00000
    197     -10.0460      1.00000
    198      -9.9981      1.00000
    199      -9.9830      1.00000
    200      -9.9693      1.00000
    201      -9.9159      1.00000
    202      -9.8362      1.00000
    203      -9.8046      1.00000
    204      -9.7500      1.00000
    205      -9.6124      1.00000
    206      -9.5234      1.00000
    207      -9.3695      1.00000
    208      -9.2640      1.00000
    209      -9.1325      1.00000
    210      -9.1227      1.00000
    211      -9.0256      1.00000
    212      -8.9630      1.00000
    213      -8.8955      1.00000
    214      -8.8687      1.00000
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 Fermi energy:        -1.5975075159

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7822      1.00000
      2     -23.7367      1.00000
      3     -23.7157      1.00000
      4     -23.7131      1.00000
      5     -23.6080      1.00000
      6     -23.5633      1.00000
      7     -23.5528      1.00000
      8     -23.5358      1.00000
      9     -23.4130      1.00000
     10     -23.3684      1.00000
     11     -23.3527      1.00000
     12     -23.3237      1.00000
     13     -23.2819      1.00000
     14     -23.2485      1.00000
     15     -23.2269      1.00000
     16     -23.2114      1.00000
     17     -23.0448      1.00000
     18     -23.0170      1.00000
     19     -23.0066      1.00000
     20     -22.9897      1.00000
     21     -22.9775      1.00000
     22     -22.9712      1.00000
     23     -22.9653      1.00000
     24     -22.9629      1.00000
     25     -22.9447      1.00000
     26     -22.9328      1.00000
     27     -22.9256      1.00000
     28     -22.9032      1.00000
     29     -22.6442      1.00000
     30     -22.6030      1.00000
     31     -22.5782      1.00000
     32     -22.5582      1.00000
     33     -22.4334      1.00000
     34     -22.3820      1.00000
     35     -22.3566      1.00000
     36     -22.3381      1.00000
     37     -22.3334      1.00000
     38     -22.3222      1.00000
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    628       9.7247      0.00000
    629       9.7432      0.00000
    630       9.7576      0.00000
    631       9.7766      0.00000
    632       9.7938      0.00000
    633       9.8012      0.00000
    634       9.8084      0.00000
    635       9.8181      0.00000
    636       9.8246      0.00000
    637       9.8305      0.00000
    638       9.8513      0.00000
    639       9.8812      0.00000
    640       9.8981      0.00000
    641       9.9353      0.00000
    642       9.9440      0.00000
    643       9.9528      0.00000
    644       9.9896      0.00000
    645       9.9916      0.00000
    646      10.0578      0.00000
    647      10.0901      0.00000
    648      10.1111      0.00000
    649      10.1301      0.00000
    650      10.1440      0.00000
    651      10.1789      0.00000
    652      10.1999      0.00000
    653      10.2195      0.00000
    654      10.2401      0.00000
    655      10.2596      0.00000
    656      10.2671      0.00000
    657      10.3211      0.00000
    658      10.3271      0.00000
    659      10.3335      0.00000
    660      10.3435      0.00000
    661      10.3643      0.00000
    662      10.3715      0.00000
    663      10.3851      0.00000
    664      10.3963      0.00000
    665      10.4202      0.00000
    666      10.4354      0.00000
    667      10.5112      0.00000
    668      10.5293      0.00000
    669      10.5443      0.00000
    670      10.5638      0.00000
    671      10.5699      0.00000
    672      10.5718      0.00000
    673      10.5795      0.00000
    674      10.5993      0.00000
    675      10.6109      0.00000
    676      10.6242      0.00000
    677      10.6507      0.00000
    678      10.6823      0.00000
    679      10.6928      0.00000
    680      10.7016      0.00000
    681      10.7116      0.00000
    682      10.7203      0.00000
    683      10.7565      0.00000
    684      10.7688      0.00000
    685      10.8195      0.00000
    686      10.8674      0.00000
    687      10.8910      0.00000
    688      10.9004      0.00000
    689      10.9216      0.00000
    690      10.9456      0.00000
    691      10.9554      0.00000
    692      10.9634      0.00000
    693      10.9695      0.00000
    694      11.0135      0.00000
    695      11.0158      0.00000
    696      11.0312      0.00000
    697      11.0397      0.00000
    698      11.0642      0.00000
    699      11.1227      0.00000
    700      11.1729      0.00000
    701      11.1775      0.00000
    702      11.1988      0.00000
    703      11.2144      0.00000
    704      11.2272      0.00000
    705      11.2468      0.00000
    706      11.2708      0.00000
    707      11.2784      0.00000
    708      11.3168      0.00000
    709      11.3480      0.00000
    710      11.3767      0.00000
    711      11.4033      0.00000
    712      11.4185      0.00000
    713      11.4226      0.00000
    714      11.4372      0.00000
    715      11.4739      0.00000
    716      11.4922      0.00000
    717      11.5135      0.00000
    718      11.5235      0.00000
    719      11.5347      0.00000
    720      11.5403      0.00000
    721      11.5436      0.00000
    722      11.6051      0.00000
    723      11.6101      0.00000
    724      11.6418      0.00000
    725      11.6492      0.00000
    726      11.6632      0.00000
    727      11.6758      0.00000
    728      11.6997      0.00000
    729      11.7522      0.00000
    730      11.7616      0.00000
    731      11.8165      0.00000
    732      11.8236      0.00000
    733      11.8434      0.00000
    734      11.8589      0.00000
    735      11.8705      0.00000
    736      11.8743      0.00000
    737      11.8819      0.00000
    738      11.8954      0.00000
    739      11.9150      0.00000
    740      11.9400      0.00000
    741      11.9493      0.00000
    742      11.9677      0.00000
    743      11.9810      0.00000
    744      11.9833      0.00000
    745      12.0205      0.00000
    746      12.0266      0.00000
    747      12.0396      0.00000
    748      12.0501      0.00000
    749      12.0733      0.00000
    750      12.0894      0.00000
    751      12.1067      0.00000
    752      12.1199      0.00000
    753      12.1375      0.00000
    754      12.1476      0.00000
    755      12.1603      0.00000
    756      12.1765      0.00000
    757      12.2015      0.00000
    758      12.2170      0.00000
    759      12.2418      0.00000
    760      12.2651      0.00000
    761      12.2762      0.00000
    762      12.2960      0.00000
    763      12.3099      0.00000
    764      12.3577      0.00000
    765      12.3767      0.00000
    766      12.4135      0.00000
    767      12.4522      0.00000
    768      12.4791      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.299  -0.004  -0.014 -13.327  -0.004  -0.013  -0.001   0.002
 -0.004 -14.312  -0.003  -0.004 -13.340  -0.003  -0.002   0.003
 -0.014  -0.003 -14.317  -0.013  -0.003 -13.344   0.001  -0.001
-13.327  -0.004  -0.013 -12.421  -0.003  -0.011  -0.001   0.002
 -0.004 -13.340  -0.003  -0.003 -12.432  -0.003  -0.002   0.003
 -0.013  -0.003 -13.344  -0.011  -0.003 -12.436   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.708
 -0.003   0.000   0.003  -0.002   0.000   0.002   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.299  -0.004  -0.014 -13.328  -0.004  -0.013  -0.001   0.002
 -0.004 -14.312  -0.003  -0.004 -13.340  -0.003  -0.002   0.003
 -0.014  -0.003 -14.317  -0.013  -0.003 -13.344   0.001  -0.001
-13.328  -0.004  -0.013 -12.421  -0.003  -0.011  -0.001   0.002
 -0.004 -13.340  -0.003  -0.003 -12.432  -0.003  -0.002   0.003
 -0.013  -0.003 -13.344  -0.011  -0.003 -12.436   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.708
 -0.003   0.000   0.003  -0.002   0.000   0.002   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.058  -0.143  -0.767  -0.064   0.131   0.023   0.003   0.011  -0.002   0.020  -0.004  -0.005
  0.058   2.600  -0.017  -0.064  -0.623   0.013  -0.061   0.002  -0.005   0.026  -0.017  -0.001  -0.010
 -0.143  -0.017   2.499   0.131   0.013  -0.526   0.035  -0.001  -0.015  -0.004  -0.011  -0.027   0.008
 -0.767  -0.064   0.131   0.789   0.070  -0.118  -0.021  -0.001  -0.009  -0.001  -0.017   0.004   0.006
 -0.064  -0.623   0.013   0.070   0.657  -0.008   0.069   0.003   0.004  -0.026   0.013   0.001   0.009
  0.131   0.013  -0.526  -0.118  -0.008   0.564  -0.038  -0.002   0.012   0.004   0.009   0.021  -0.006
  0.023  -0.061   0.035  -0.021   0.069  -0.038   0.231   0.012  -0.010   0.006  -0.001  -0.001  -0.009
  0.003   0.002  -0.001  -0.001   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.015  -0.009   0.004   0.012  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
 -0.002   0.026  -0.004  -0.001  -0.026   0.004   0.006   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.020  -0.017  -0.011  -0.017   0.013   0.009  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.001  -0.027   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.005  -0.010   0.008   0.006   0.009  -0.006  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.005   0.000  -0.004  -0.005  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.004  -0.005  -0.000   0.005   0.005   0.000  -0.004  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.101
    4        0.034   6.036   0.032   6.102
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.095
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.468   0.000   0.892
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.424   0.469   0.000   0.893
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.423   0.468   0.000   0.891
   30        0.422   0.466   0.000   0.888
   31        0.422   0.466   0.000   0.888
   32        0.664   1.026   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.688
   35        0.663   1.022   0.000   1.684
   36        0.664   1.025   0.000   1.689
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   0.000   1.691
   40        0.665   1.030   0.000   1.695
   41        0.663   1.025   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.690
   44        0.666   1.030   0.000   1.696
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.663   1.025   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.029   0.000   1.697
   50        0.665   1.026   0.000   1.691
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.691
   53        0.667   1.030   0.000   1.697
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.026   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.031   0.000   1.700
   65        0.668   1.028   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.692
   68        0.667   1.025   0.000   1.692
   69        0.667   1.028   0.000   1.695
   70        0.667   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.668   1.030   0.000   1.698
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.667   1.027   0.000   1.694
   79        0.667   1.031   0.000   1.699
   80        1.558   3.701   0.000   5.259
   81        1.557   3.698   0.000   5.255
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.562   3.641   0.000   5.203
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.254
   91        1.556   3.696   0.000   5.252
   92        1.557   3.697   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.558   3.730   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.729   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.729   0.000   5.287
  101        1.558   3.730   0.000   5.287
  102        1.557   3.729   0.000   5.285
  103        1.557   3.730   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.723   0.000   5.282
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.286
  110        1.557   3.730   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.637   0.000   5.200
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.696   0.000   5.254
  117        1.558   3.703   0.000   5.261
  118        1.557   3.703   0.000   5.260
  119        1.557   3.703   0.000   5.260
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.261
  126        1.557   3.699   0.000   5.257
  127        1.558   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.302
  129        1.555   3.743   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.305
  134        1.556   3.747   0.000   5.302
  135        1.556   3.748   0.000   5.304
  136        1.556   3.748   0.000   5.304
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.555   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.307
  143        1.556   3.749   0.000   5.305
  144        1.570   3.587   0.000   5.158
  145        1.560   3.692   0.000   5.252
  146        1.559   3.684   0.000   5.243
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.246
  149        1.563   3.664   0.000   5.227
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.683   0.000   5.243
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.248
  155        1.560   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.686   0.000   5.245
  158        1.559   3.686   0.000   5.245
  159        1.564   3.654   0.000   5.218
  160        1.562   3.725   0.000   5.286
  161        1.562   3.721   0.000   5.283
  162        1.561   3.722   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.284
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.284
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.285
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.560   3.691   0.000   5.251
  177        1.559   3.694   0.000   5.254
  178        1.571   3.584   0.000   5.155
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.565   3.651   0.000   5.217
  184        1.560   3.693   0.000   5.253
  185        1.560   3.695   0.000   5.255
  186        1.560   3.691   0.000   5.251
  187        1.559   3.694   0.000   5.254
  188        1.559   3.693   0.000   5.252
  189        1.562   3.668   0.000   5.230
  190        1.560   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.732   0.000   5.291
  193        1.559   3.732   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.291
  198        1.559   3.734   0.000   5.294
  199        1.559   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.297
  202        1.559   3.732   0.000   5.291
  203        1.559   3.734   0.000   5.293
  204        1.560   3.733   0.000   5.292
  205        1.561   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.458   0.701   5.765   6.924
--------------------------------------------------
tot        238.804 628.482   6.266 873.552



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.001
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.001  -0.002   0.000  -0.004
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.002   0.000  -0.003
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.003   0.000  -0.004
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.002  -0.005   0.000  -0.007
   80       -0.000  -0.001   0.000  -0.001
   81        0.000   0.004   0.000   0.004
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.109   0.000   0.118
   85        0.000   0.001   0.000   0.002
   86        0.000   0.001   0.000   0.001
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.001   0.000   0.001
   96       -0.000  -0.010   0.000  -0.010
   97        0.000   0.002   0.000   0.002
   98        0.000   0.001   0.000   0.001
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.006   0.000   0.006
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.001   0.000   0.001
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.009   0.000   0.009
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.094   0.000   0.103
  114        0.000   0.000   0.000   0.000
  115        0.000   0.004   0.000   0.004
  116        0.000   0.022   0.000   0.023
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.003   0.000   0.003
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.011   0.000   0.012
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129        0.000   0.000   0.000   0.000
  130        0.000   0.001   0.000   0.001
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.003   0.000   0.003
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.001   0.000   0.001
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.006   0.000  -0.006
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.002
  143        0.000   0.007   0.000   0.007
  144        0.005  -0.019   0.000  -0.014
  145        0.000   0.000   0.000   0.000
  146        0.000   0.007   0.000   0.007
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.068   0.000   0.070
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.008   0.000   0.008
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.002   0.095   0.000   0.098
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.003   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.002   0.000   0.002
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.008   0.000   0.008
  177        0.000   0.000   0.000   0.000
  178        0.006  -0.035   0.000  -0.030
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.001
  183        0.003   0.118   0.000   0.120
  184        0.000  -0.003   0.000  -0.003
  185        0.000   0.000   0.000   0.000
  186        0.000   0.007   0.000   0.008
  187        0.000   0.000   0.000   0.000
  188        0.000   0.001   0.000   0.001
  189        0.001   0.065   0.000   0.066
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.001   0.000   0.001
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.002   0.000   0.002
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.001   0.000   0.001
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.013   0.067   4.094   4.174
--------------------------------------------------
tot          0.060   0.662   4.093   4.816

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.6312: real time    156.6086
    FORNL :  cpu time      0.6680: real time      0.6714
    STRESS:  cpu time      2.1043: real time      2.1146
    FORCOR:  cpu time      0.2130: real time      0.2141
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14525.15245-13324.75537-14546.27301   327.12391  -208.38536   890.80438
  Hartree  8691.70212  9754.22066  8659.37202   202.97772  -163.93844   708.85797
  E(xc)   -3261.00356 -3256.92552 -3259.80987    -1.00915    -0.08230     0.28394
  Local  -10011.40327-12248.97119 -9934.22179  -524.41644   377.40092 -1595.91810
  n-local  -530.17519  -581.82667  -551.31335    13.50853     0.57984    -3.22643
  augment   651.85714   657.52590   653.75848    -4.00945     0.12098    -0.92709
  Kinetic 19620.30732 19628.04175 19622.33091   -12.30738     6.34314    -1.81410
  Fock    -3082.75513 -3078.34034 -3082.14623     0.46079    -1.35140     1.01085
  -------------------------------------------------------------------------------------
  Total     -49.40264   -53.81039   -41.08247     2.32853    10.68738    -0.92859
  in kB     -26.11625   -28.44636   -21.71787     1.23095     5.64979    -0.49089
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.390E+01 -.223E+02 0.297E+02   -.423E+01 0.226E+02 -.290E+02   0.237E+00 -.809E-01 -.461E+00
   0.202E+01 -.676E+01 0.191E+02   -.236E+01 0.655E+01 -.186E+02   0.249E+00 0.177E+00 -.372E+00
   -.844E+01 0.172E+02 0.329E+02   0.845E+01 -.179E+02 -.325E+02   0.495E-01 0.419E+00 -.311E+00
   0.350E+01 -.806E+01 0.286E+02   -.395E+01 0.760E+01 -.281E+02   0.294E+00 0.313E+00 -.377E+00
   0.534E+01 -.658E+01 0.300E+02   -.563E+01 0.638E+01 -.294E+02   0.209E+00 0.157E+00 -.435E+00
   0.555E+01 -.298E+01 0.239E+02   -.588E+01 0.312E+01 -.233E+02   0.236E+00 -.320E-01 -.441E+00
   0.694E+01 -.295E+01 0.273E+02   -.747E+01 0.256E+01 -.269E+02   0.359E+00 0.264E+00 -.334E+00
   0.640E+01 -.682E+01 0.266E+02   -.640E+01 0.617E+01 -.262E+02   0.528E-01 0.414E+00 -.330E+00
   -.300E+00 0.199E+01 -.233E+02   0.510E+00 -.164E+01 0.229E+02   -.165E+00 -.250E+00 0.298E+00
   -.733E+00 0.715E+01 -.282E+02   0.106E+01 -.681E+01 0.278E+02   -.224E+00 -.233E+00 0.342E+00
   -.501E+01 0.102E+02 -.242E+02   0.526E+01 -.102E+02 0.234E+02   -.184E+00 -.686E-01 0.523E+00
   -.287E+01 0.606E+01 -.271E+02   0.318E+01 -.583E+01 0.265E+02   -.228E+00 -.183E+00 0.395E+00
   -.840E+01 0.123E+01 -.225E+02   0.882E+01 -.867E+00 0.220E+02   -.296E+00 -.257E+00 0.337E+00
   -.160E+02 0.124E+02 -.537E+02   0.161E+02 -.119E+02 0.534E+02   -.121E+00 -.353E+00 0.281E+00
   -.333E+01 0.844E+01 -.270E+02   0.369E+01 -.819E+01 0.264E+02   -.260E+00 -.198E+00 0.425E+00
   -.570E+01 0.791E+00 -.276E+02   0.605E+01 -.970E+00 0.269E+02   -.240E+00 0.522E-01 0.457E+00
   -.143E+02 -.391E+01 -.616E+01   0.134E+02 0.361E+01 0.527E+01   0.101E+01 0.328E+00 0.942E+00
   -.123E+02 -.707E+01 -.631E+01   0.116E+02 0.637E+01 0.540E+01   0.699E+00 0.763E+00 0.879E+00
   -.120E+02 -.753E+01 -.637E+01   0.113E+02 0.677E+01 0.556E+01   0.746E+00 0.814E+00 0.850E+00
   -.108E+02 -.833E+01 -.511E+01   0.103E+02 0.764E+01 0.431E+01   0.539E+00 0.749E+00 0.838E+00
   -.110E+02 -.626E+01 -.622E+01   0.108E+02 0.599E+01 0.609E+01   0.318E+00 0.438E+00 0.236E+00
   -.117E+02 -.606E+01 -.530E+01   0.109E+02 0.539E+01 0.448E+01   0.806E+00 0.725E+00 0.841E+00
   -.122E+02 -.689E+01 -.564E+01   0.114E+02 0.624E+01 0.485E+01   0.819E+00 0.695E+00 0.805E+00
   0.126E+02 0.778E+01 0.660E+01   -.119E+02 -.706E+01 -.574E+01   -.727E+00 -.752E+00 -.842E+00
   0.129E+02 0.533E+01 0.572E+01   -.122E+02 -.471E+01 -.488E+01   -.753E+00 -.671E+00 -.875E+00
   0.143E+02 0.621E+01 0.882E+01   -.138E+02 -.562E+01 -.873E+01   -.558E+00 -.658E+00 -.126E+00
   0.132E+02 0.880E+01 0.529E+01   -.124E+02 -.817E+01 -.437E+01   -.789E+00 -.685E+00 -.959E+00
   0.119E+02 0.737E+01 0.493E+01   -.111E+02 -.663E+01 -.417E+01   -.871E+00 -.795E+00 -.787E+00
   0.100E+02 0.143E+01 0.284E+01   -.923E+01 -.789E+00 -.190E+01   -.827E+00 -.721E+00 -.962E+00
   0.124E+02 0.714E+01 0.743E+01   -.115E+02 -.644E+01 -.660E+01   -.946E+00 -.759E+00 -.855E+00
   0.112E+02 0.968E+01 0.169E+01   -.106E+02 -.887E+01 -.181E+01   -.611E+00 -.759E+00 -.224E-01
   -.190E+02 -.128E+02 -.182E+02   0.213E+02 0.132E+02 0.178E+02   -.220E+01 -.425E+00 0.447E+00
   -.160E+02 -.183E+02 -.217E+02   0.183E+02 0.189E+02 0.211E+02   -.220E+01 -.621E+00 0.579E+00
   -.222E+02 -.125E+02 -.116E+02   0.247E+02 0.122E+02 0.107E+02   -.244E+01 0.258E+00 0.863E+00
   -.195E+02 -.549E+01 -.224E+02   0.212E+02 0.548E+01 0.220E+02   -.177E+01 -.269E-01 0.331E+00
   -.185E+02 -.103E+02 -.183E+02   0.206E+02 0.109E+02 0.177E+02   -.208E+01 -.512E+00 0.606E+00
   -.187E+02 -.135E+02 -.175E+02   0.209E+02 0.141E+02 0.170E+02   -.225E+01 -.596E+00 0.455E+00
   -.174E+02 -.121E+02 -.152E+02   0.195E+02 0.123E+02 0.149E+02   -.201E+01 -.255E+00 0.350E+00
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   0.109E+03 -.355E+02 0.380E+01   -.129E+03 0.417E+02 -.743E+01   0.162E+02 -.503E+01 0.293E+01
   0.108E+03 -.399E+02 0.699E+01   -.128E+03 0.463E+02 -.101E+02   0.163E+02 -.524E+01 0.247E+01
   0.108E+03 -.429E+02 0.555E+01   -.128E+03 0.492E+02 -.910E+01   0.162E+02 -.511E+01 0.285E+01
   0.106E+03 -.455E+02 0.903E+01   -.126E+03 0.522E+02 -.124E+02   0.164E+02 -.541E+01 0.270E+01
   0.105E+03 -.391E+02 0.917E+00   -.124E+03 0.459E+02 -.427E+01   0.161E+02 -.555E+01 0.273E+01
   0.107E+03 -.409E+02 0.570E+01   -.128E+03 0.475E+02 -.899E+01   0.163E+02 -.530E+01 0.265E+01
   0.106E+03 -.470E+02 0.515E+01   -.126E+03 0.537E+02 -.855E+01   0.162E+02 -.540E+01 0.273E+01
   -.681E+02 -.578E+02 0.737E+02   0.822E+02 0.639E+02 -.873E+02   -.114E+02 -.492E+01 0.110E+02
   -.729E+02 -.479E+02 0.731E+02   0.868E+02 0.545E+02 -.866E+02   -.112E+02 -.535E+01 0.109E+02
   -.721E+02 -.343E+02 0.716E+02   0.859E+02 0.415E+02 -.853E+02   -.111E+02 -.581E+01 0.111E+02
   -.747E+02 -.488E+02 0.796E+02   0.882E+02 0.557E+02 -.932E+02   -.109E+02 -.551E+01 0.111E+02
   -.764E+02 -.519E+02 0.741E+02   0.902E+02 0.583E+02 -.873E+02   -.112E+02 -.516E+01 0.107E+02
   -.751E+02 -.462E+02 0.743E+02   0.890E+02 0.528E+02 -.880E+02   -.113E+02 -.534E+01 0.111E+02
   -.732E+02 -.446E+02 0.731E+02   0.870E+02 0.513E+02 -.864E+02   -.112E+02 -.536E+01 0.108E+02
   -.738E+02 -.492E+02 0.763E+02   0.878E+02 0.559E+02 -.896E+02   -.114E+02 -.542E+01 0.108E+02
   0.766E+02 0.462E+02 -.735E+02   -.906E+02 -.526E+02 0.871E+02   0.114E+02 0.522E+01 -.110E+02
   0.882E+02 0.480E+02 -.768E+02   -.102E+03 -.549E+02 0.891E+02   0.111E+02 0.558E+01 -.988E+01
   0.735E+02 0.512E+02 -.722E+02   -.876E+02 -.580E+02 0.856E+02   0.114E+02 0.548E+01 -.109E+02
   0.732E+02 0.497E+02 -.748E+02   -.870E+02 -.566E+02 0.882E+02   0.112E+02 0.560E+01 -.109E+02
   0.729E+02 0.469E+02 -.751E+02   -.867E+02 -.536E+02 0.886E+02   0.112E+02 0.541E+01 -.110E+02
   0.617E+02 0.448E+02 -.814E+02   -.760E+02 -.510E+02 0.953E+02   0.115E+02 0.505E+01 -.113E+02
   0.739E+02 0.481E+02 -.743E+02   -.878E+02 -.546E+02 0.878E+02   0.112E+02 0.531E+01 -.109E+02
   0.744E+02 0.471E+02 -.757E+02   -.882E+02 -.537E+02 0.893E+02   0.112E+02 0.536E+01 -.110E+02
   -.282E+02 -.218E+02 -.107E+02   0.285E+02 0.212E+02 0.116E+02   -.166E+00 0.628E+00 -.487E+00
 -----------------------------------------------------------------------------------------------
   -.296E+00 -.173E+01 0.240E+00   0.149E-12 -.114E-12 -.270E-12   0.423E+00 0.134E+01 0.651E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59902      2.66333      4.97040        -0.002353      0.116424      0.039324
      1.61340     -1.00502     11.87529         0.000459      0.019285      0.022083
      1.81651     10.15368      4.96945         0.066059     -0.085903     -0.048184
     -0.18133      6.50606     11.86911        -0.044495     -0.031204      0.002338
     10.92893      2.64493      4.97993        -0.006996      0.011857      0.013087
      8.94852     -0.99886     11.85629        -0.013400      0.088416      0.026930
      9.12946     10.14599      4.98614        -0.039879     -0.028835     -0.009637
      7.14425      6.51037     11.84174         0.067297     -0.081602     -0.015829
     -0.06279      1.22844      1.89257        -0.010854      0.016635      0.040048
     -2.03884     -2.43957      8.79318         0.018982      0.019271      0.009658
     -1.87513      8.72481      1.88815         0.003435     -0.043500     -0.043210
     -3.84938      5.09082      8.78435        -0.002257     -0.013208     -0.001571
      7.26286      1.22249      1.91166         0.026356      0.018121      0.008075
      5.29284     -2.42068      8.78640        -0.013727      0.052169      0.076069
      5.46809      8.73985      1.89625         0.007937     -0.012685     -0.016634
      3.47021      5.08028      8.78443         0.019983     -0.099034     -0.032985
      1.86386     -5.25187     12.33733        -0.025809     -0.000759      0.012398
      2.03566      5.94487      5.47079        -0.034904      0.002761     -0.062659
      0.05607      2.29419     12.33823        -0.015261     -0.005179      0.006221
     11.19206     -1.59407      5.45696         0.002018     -0.002490      0.002618
      9.18552     -5.23186     12.34726         0.118135      0.135255      0.103697
      9.36140      5.93440      5.46058        -0.002743      0.001282     -0.004229
      7.38202      2.28277     12.34222        -0.013788     -0.017095     -0.007284
     -0.30103      5.45102      1.41812         0.050795      0.023365      0.051653
     -2.28086      1.81305      8.29766         0.012249     -0.001151     -0.004691
     -2.12016     12.96182      1.39642        -0.023200     -0.016814     -0.040523
     -4.09355      9.29629      8.30294         0.005293      0.001696     -0.004044
      7.02052      5.44548      1.42683        -0.001659      0.004809      0.006850
      5.04144      1.78765      8.30655         0.011299     -0.016624      0.016811
      5.22868     12.96314      1.41716        -0.010604      0.002266      0.008242
      3.22568      9.33279      8.27557        -0.019693      0.100750     -0.145207
      3.83125      5.40657      1.16537        -0.018064     -0.011396     -0.002183
      1.83671      1.76465      8.06648         0.019385     -0.000875     -0.023258
      2.02954     12.90564      1.17353        -0.009930     -0.053779     -0.021576
      0.02689      9.28973      8.03022        -0.042269     -0.037744     -0.006828
     11.15507      5.39413      1.17480        -0.017207      0.007448     -0.024753
      9.18659      1.74660      8.06262        -0.020733     -0.006397     -0.008281
      9.34761     12.91505      1.16447         0.007695     -0.049622      0.005029
      7.36955      9.24508      8.06178         0.003882     -0.063939     -0.032142
     -0.28213     -1.51510      5.71766        -0.011393      0.076776      0.030593
     -2.27476     -5.16711     12.56279         0.044166      0.046414      0.019218
     -2.09880      5.98265      5.70699         0.007027      0.006454      0.004466
     -4.07425      2.33944     12.58216        -0.001014      0.013242      0.026944
      7.11673     -1.53605      5.71477         0.040828      0.065296     -0.001885
      5.04683     -5.18077     12.59224        -0.037071      0.102610      0.047798
      5.22812      5.98569      5.71422         0.017314      0.009374      0.004897
      3.24756      2.34222     12.58348         0.036819     -0.023633      0.000655
      3.77644      2.43792      1.04371        -0.048416      0.009598      0.049962
      1.74670     -1.21745      8.03211        -0.033258      0.028335      0.010352
      1.97537      9.92984      1.07288        -0.030967     -0.018623      0.016889
     -0.02263      6.29943      7.95669        -0.021997     -0.013886     -0.017477
     11.10139      2.40646      1.08283        -0.054617      0.025481      0.048673
      9.17379     -1.23281      7.96668        -0.036830      0.056524     -0.019655
      9.30035      9.92741      1.07389        -0.003927     -0.004301      0.000423
      7.31637      6.26793      7.95562        -0.021252     -0.010612      0.019773
     -0.23246      1.46234      5.80878         0.030106      0.022042     -0.019542
     -2.22212     -2.18456     12.67611         0.012836      0.005672      0.014403
     -2.06136      8.95714      5.80152         0.045607     -0.018626      0.002841
     -4.02589      5.31658     12.68214         0.014640     -0.032691      0.006089
      7.09089      1.45090      5.81756         0.005167      0.012327      0.010258
      5.09990     -2.19954     12.69213         0.017150      0.042281     -0.037803
      5.29296      8.97231      5.80154         0.037097     -0.022731     -0.033510
      3.29606      5.32203     12.67777         0.042482     -0.104110      0.048134
      3.62696     -0.18173      2.67807        -0.002511     -0.051254     -0.102877
      1.63102     -3.85251      9.63135         0.007220      0.001322      0.006077
      1.83447      7.32172      2.74019        -0.037228     -0.027199      0.028881
     -0.15487      3.69475      9.62344        -0.009122     -0.018729      0.023840
     10.95729     -0.20472      2.74413         0.010732     -0.025040      0.012844
      8.98732     -3.84662      9.61413         0.055040      0.012416     -0.088144
      9.15588      7.31656      2.74288        -0.001503      0.003666      0.010875
      7.17452      3.65771      9.62450        -0.023393     -0.023585      0.033160
     -0.09475      4.06868      4.14167         0.037478      0.017052     -0.031955
     -2.07602      0.42548     11.01155         0.007688      0.007810     -0.013598
     -1.94989     11.55144      4.11140        -0.064936      0.053569     -0.028858
     -3.87937      7.92689     11.01707        -0.007771      0.000204      0.001855
      7.22495      4.06296      4.14652         0.000145      0.001557     -0.013787
      5.24737      0.41196     11.02649         0.030130      0.026700     -0.035973
      5.49040     11.57387      4.12383        -0.028433      0.006443     -0.001094
      3.43002      7.93022     11.01630        -0.196380     -0.059311      0.107019
     -1.79471     -1.98090      5.84191        -0.020217     -0.013308     -0.011060
     -3.80257     -5.61694     12.70255        -0.011900     -0.014112     -0.025272
     -3.62273      5.54046      5.84199        -0.026639      0.006188      0.006961
     -5.59974      1.89713     12.72092        -0.025819     -0.002229      0.002023
      5.60157     -2.04266      5.87069        -0.053092      0.074404     -0.022150
      3.52926     -5.64227     12.72588        -0.016064     -0.030096     -0.013197
      3.70011      5.54974      5.85495        -0.025723     -0.005882      0.023493
      1.72244      1.90045     12.71784        -0.020841      0.010052      0.005982
      5.35685      5.84627      1.03460         0.027719     -0.013603     -0.007312
      3.37137      2.16925      7.92923         0.018988      0.015249     -0.026255
      3.55454     13.34636      1.04824         0.037194      0.025107      0.006457
      1.56301      9.71510      7.89665         0.013422     -0.014403      0.029727
     12.68149      5.83590      1.04047         0.023566     -0.006757     -0.020090
     10.70436      2.20799      7.91187         0.028496     -0.003454     -0.004159
     10.87232     13.36522      1.02024        -0.013303      0.023349     -0.006126
      8.89091      9.69379      7.92864         0.029249      0.021931      0.003772
      3.90005      1.37235      2.27237        -0.013767     -0.006359      0.045666
      1.83181     -2.26143      9.26354         0.039352      0.004812     -0.040538
      2.09672      8.88767      2.31342         0.009378     -0.015916      0.029801
      0.09749      5.26758      9.20581         0.008604      0.019022      0.013763
     11.22455      1.36274      2.31819         0.014981     -0.014095     -0.011960
      9.27627     -2.29107      9.20153        -0.021178     -0.010267     -0.002463
      9.41827      8.88370      2.31332         0.004598     -0.008586      0.019930
      7.44212      5.22067      9.18981         0.003122      0.020145      0.006316
     -0.34533      2.49990      4.56537        -0.007877      0.021466     -0.018631
     -2.34525     -1.14034     11.43997        -0.007532     -0.013965     -0.014846
     -2.21223     10.00139      4.55251         0.115745      0.065518      0.040757
     -4.16127      6.36908     11.45490        -0.009312      0.020852     -0.009541
      6.96525      2.49515      4.57968        -0.005485      0.004561     -0.014052
      4.97631     -1.15338     11.45519        -0.001491     -0.018486     -0.002700
      5.19166     10.01744      4.56328        -0.018771      0.006329      0.010535
      3.18241      6.37137     11.43128         0.036205      0.033351     -0.002178
      5.03863      2.35441      0.09532         0.035384     -0.053221     -0.004336
      3.05643     -1.32328      7.11688        -0.000508     -0.046920     -0.053055
      3.23466      9.85879      0.11272         0.026401      0.024369     -0.018566
      1.24001      6.21817      6.99798         0.055359      0.025932      0.012545
     12.35988      2.31722      0.11077        -0.018708     -0.071510     -0.050554
     10.42283     -1.33145      6.99860         0.011805     -0.030264     -0.019731
     10.56008      9.84274      0.11447         0.028929      0.016445     -0.000631
      8.57003      6.19949      6.98938         0.025065      0.015511     -0.016573
     -1.49136      1.54408      6.76667        -0.023719     -0.012549      0.022027
     -3.47608     -2.11135     13.64620        -0.056570     -0.023401     -0.005400
     -3.31195      9.03379      6.76784        -0.022051      0.024201      0.014057
     -5.28635      5.38082     13.64445         0.006897      0.030679     -0.007126
      5.82422      1.51466      6.77163        -0.040072     -0.017717      0.008422
      3.84709     -2.12416     13.65896        -0.016734     -0.030613      0.011640
      4.02602      9.06958      6.75953        -0.003745      0.021343      0.038208
      2.03619      5.41495     13.63350        -0.024232      0.037885     -0.003130
      4.85759     -1.07754      2.12708         0.033475     -0.033796      0.014028
      2.87694     -4.67043      8.96199         0.001581      0.019512      0.017467
      3.05777      6.44881      2.11320        -0.013236      0.035644      0.024591
      1.08281      2.84515      8.98551         0.001369      0.002266      0.000372
     12.18370     -1.07401      2.11354        -0.021768      0.029530      0.008193
     10.19390     -4.74606      9.01300         0.002614     -0.012993      0.013237
     10.38346      6.44276      2.11742        -0.018334      0.013019      0.020187
      8.40294      2.77884      9.01221        -0.012201      0.016995      0.013344
     -1.32483      4.93456      4.76485         0.011751     -0.030454     -0.018793
     -3.30655      1.29197     11.63562         0.017917     -0.016314     -0.019809
     -3.08929     12.47669      4.78153         0.012833      0.024747     -0.017155
     -5.10337      8.82075     11.62333         0.008727     -0.029849     -0.013595
      5.99425      4.93291      4.77099         0.018547     -0.018849     -0.012682
      4.02230      1.29374     11.64094         0.006219     -0.013391     -0.014961
      4.29449     12.48426      4.75351        -0.032485     -0.040109      0.005943
      2.22515      8.81123     11.63997         0.020084      0.001855     -0.010093
      3.69218     -0.18340      4.30551         0.003444     -0.148626     -0.051945
      1.74125     -3.92510     11.22182         0.008587     -0.000971     -0.008707
      1.91719      7.27236      4.34026         0.027173      0.029714      0.019495
     -0.06370      3.63173     11.22023         0.006791      0.024706      0.003446
     11.04732     -0.26022      4.34145        -0.000368      0.003269     -0.002125
      9.03428     -3.90551     11.21867        -0.088060     -0.125610     -0.048744
      9.24519      7.26913      4.34100         0.008470      0.019086      0.009850
      7.25117      3.61590     11.22276         0.018610      0.032105      0.015517
     -0.17271      4.11891      2.54220        -0.024248     -0.020935     -0.023092
     -2.15763      0.47616      9.41343        -0.004120     -0.015246     -0.004835
     -2.01830     11.62849      2.52402         0.029945      0.024982      0.027597
     -3.95844      7.96375      9.41911        -0.005181      0.001081     -0.007643
      7.13353      4.11045      2.54854        -0.007424     -0.020991     -0.015275
      5.16899      0.45464      9.42633        -0.021506     -0.035900     -0.012265
      5.38785     11.62377      2.52778        -0.006870      0.007057      0.004909
      3.36194      8.00379      9.41362         0.138329      0.079635      0.078883
      3.66860      3.89527      1.74795         0.007786      0.015201      0.009637
      1.64214      0.26609      8.67851         0.032669     -0.030179     -0.030530
      1.86093     11.40264      1.76518        -0.008459     -0.003943      0.003177
     -0.13711      7.78488      8.61989         0.024509      0.006378      0.002638
     11.00339      3.88073      1.75630         0.012396      0.002945     -0.020477
      9.06574      0.23364      8.65281        -0.002056      0.004599     -0.002114
      9.20040     11.40705      1.74928        -0.001887     -0.002858     -0.011022
      7.20641      7.73948      8.64908        -0.019248     -0.001350      0.008228
     -0.11866     -0.01372      5.12580         0.001664     -0.002311     -0.002153
     -2.12694     -3.65707     11.98226        -0.014567      0.002704      0.001036
     -1.93693      7.49170      5.11604        -0.006697      0.004837      0.011739
     -3.91001      3.84838     11.99684         0.003996     -0.015745      0.002254
      7.19798     -0.02498      5.13096        -0.016790     -0.000543      0.001824
      5.20379     -3.67552     12.00568         0.014791     -0.000576     -0.006363
      5.38523      7.49631      5.12985        -0.006506     -0.007348      0.017280
      3.40423      3.85328     11.99511        -0.005720     -0.005326     -0.009344
      1.31153      4.53972      4.73131         0.016339     -0.007925      0.039039
     -0.66995      0.88937     11.60374         0.006619     -0.011258      0.002904
     -0.48774     11.97423      4.68739        -0.050000      0.107475      0.026431
     -2.46977      8.37852     11.61264         0.008787     -0.000617      0.010020
      8.63401      4.52899      4.72863         0.004184     -0.015063      0.009382
      6.65846      0.87338     11.61053         0.000089     -0.028146      0.007648
      6.90339     12.01907      4.71524        -0.016696      0.003771      0.006835
      4.85416      8.39937     11.58666        -0.025454      0.024383     -0.064350
      2.21844     -0.66729      2.13021        -0.039068     -0.041637      0.030100
      0.23444     -4.33445      9.03446        -0.000086      0.000958     -0.006826
      0.42282      6.85524      2.16009        -0.014462      0.004582     -0.032279
     -1.55622      3.21966      9.03074        -0.004504      0.019608     -0.006826
      9.54758     -0.66423      2.15509         0.003807      0.003525     -0.010720
      7.56706     -4.30189      9.02687         0.002032     -0.071821      0.040726
      7.74641      6.85057      2.16065        -0.000696      0.010391     -0.004034
      5.76666      3.19442      9.03394        -0.004086      0.030543     -0.022011
      1.16822      1.76233      6.58001         0.012210     -0.008306      0.006786
     -0.82157     -1.87894     13.44364         0.008361     -0.023413      0.000282
     -0.65895      9.30845      6.54970         0.021033      0.026463      0.005334
     -2.63011      5.63392     13.45830        -0.009468      0.032812      0.013470
      8.48822      1.75295      6.58936        -0.001832     -0.023658     -0.006700
      6.50532     -1.89337     13.45251        -0.002279     -0.029391     -0.000513
      6.68311      9.27378      6.58645        -0.013558      0.018151      0.007110
      4.69378      5.64080     13.44276        -0.009863      0.053777     -0.020942
      2.37406      2.12156      0.28557         0.005760     -0.039737      0.014167
      0.39463     -1.53479      7.19694         0.027801     -0.013888      0.019315
      0.57623      9.61943      0.30552         0.000765      0.019670     -0.006334
     -1.41420      5.97317      7.18476        -0.012648      0.022403     -0.000420
      9.70656      2.09585      0.30807         0.026743     -0.036114     -0.030028
      7.77764     -1.54204      7.19756        -0.016779     -0.041119     -0.005200
      7.89989      9.62511      0.30447        -0.006207      0.027194     -0.000945
      5.91180      5.96458      7.19291        -0.003639      0.019722      0.002600
      3.85468     -1.57788      5.48769        -0.023952     -0.032787      0.048197
 -----------------------------------------------------------------------------------
    total drift:                               -0.092128     -0.090945     -0.003372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.11521575 eV

  energy  without entropy=    -2095.08699967  energy(sigma->0) =    -2095.10110771

 d Force = 0.1174412E-01[ 0.933E-02, 0.142E-01]  d Energy = 0.1182789E-01-0.838E-04
 d Force =-0.9010732E+00[-0.909E+00,-0.893E+00]  d Ewald  =-0.9010709E+00-0.225E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9403: real time      2.9530


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.317E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9022
 eigenvalue spectrum of G is  0.1786  1.6259


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0700
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7273: real time      0.7311
    POTLOK:  cpu time      2.9376: real time      2.9504
    EDDIAG:  cpu time     83.5696: real time     84.0596
    CHARGE:  cpu time      0.2587: real time      0.2600
 writing wavefunctions
     LOOP+:  cpu time   4153.2626: real time   4187.7312


--------------------------------------- Ionic step        7  -------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2456
    SETDIJ:  cpu time      2.6979: real time      2.7113
    TRIAL :  cpu time     85.9605: real time     86.4781
    CORREC:  cpu time     86.9069: real time     87.3703
    CHARGE:  cpu time      0.2576: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    176.0814: real time    177.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3773529E+00  (-0.3196950E+00)
 number of electron    1123.9999993 magnetization       4.9999986
 augmentation part      141.9776925 magnetization       3.5788174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27104.95065223
  -exchange      EXHF   =      4799.64327340
  -V(xc)+E(xc)   XCENC  =      1966.91052897
  PAW double counting   =    318846.66913578  -317969.09987745
  entropy T*S    EENTRO =        -0.02820972
  eigenvalues    EBANDS =    -10853.23626908
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.73786223 eV

  energy without entropy =    -2094.70965251  energy(sigma->0) =    -2094.72375737
  exchange ACFDT corr.  =        -0.47342386  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      3.0142: real time      3.0286
    TRIAL :  cpu time    103.3420: real time    103.9618
    CORREC:  cpu time    100.6924: real time    101.2811
    CHARGE:  cpu time      0.2633: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    207.5682: real time    208.7956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3196735E+00  (-0.6152779E-01)
 number of electron    1123.9999993 magnetization       4.9999986
 augmentation part      141.9841717 magnetization       3.5776156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27104.36997478
  -exchange      EXHF   =      4799.54977669
  -V(xc)+E(xc)   XCENC  =      1966.87215489
  PAW double counting   =    318697.93451423  -317820.32775453
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10854.04225035
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.05753569 eV

  energy without entropy =    -2095.02932621  energy(sigma->0) =    -2095.04343095
  exchange ACFDT corr.  =        -0.46757346  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2475
    SETDIJ:  cpu time      2.6928: real time      2.7047
    TRIAL :  cpu time     85.9512: real time     86.4322
    CORREC:  cpu time     86.9474: real time     87.4062
    CHARGE:  cpu time      0.2656: real time      0.2672
    --------------------------------------------
      LOOP:  cpu time    176.1039: real time    177.0666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6152914E-01  (-0.9276778E-02)
 number of electron    1123.9999993 magnetization       4.9999986
 augmentation part      141.9826429 magnetization       3.5782256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.63484737
  -exchange      EXHF   =      4799.67378037
  -V(xc)+E(xc)   XCENC  =      1966.92619085
  PAW double counting   =    318767.85453288  -317890.28209501
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10852.98262496
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11906482 eV

  energy without entropy =    -2095.09085534  energy(sigma->0) =    -2095.10496008
  exchange ACFDT corr.  =        -0.48263556  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2464: real time      0.2475
    SETDIJ:  cpu time      2.6992: real time      2.7094
    TRIAL :  cpu time    121.3693: real time    121.9645
    CORREC:  cpu time    106.0886: real time    106.6791
    CHARGE:  cpu time      0.2563: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    230.6662: real time    231.8666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9276962E-02  (-0.2071075E-02)
 number of electron    1123.9999993 magnetization       4.9999986
 augmentation part      141.9821612 magnetization       3.5791438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.15464210
  -exchange      EXHF   =      4799.64586485
  -V(xc)+E(xc)   XCENC  =      1966.91162861
  PAW double counting   =    318780.08312488  -317902.50362261
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.43669384
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.12834179 eV

  energy without entropy =    -2095.10013231  energy(sigma->0) =    -2095.11423705
  exchange ACFDT corr.  =        -0.48536820  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2459
    SETDIJ:  cpu time      2.6963: real time      2.7084
    TRIAL :  cpu time     85.7801: real time     86.2495
    CORREC:  cpu time     86.7423: real time     87.2184
    CHARGE:  cpu time      0.2576: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    175.7217: real time    176.6937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2071062E-02  (-0.7056876E-03)
 number of electron    1123.9999993 magnetization       4.9999986
 augmentation part      141.9821704 magnetization       3.5793364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.18326559
  -exchange      EXHF   =      4799.65403529
  -V(xc)+E(xc)   XCENC  =      1966.91350658
  PAW double counting   =    318756.43408284  -317878.86165734
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.41311304
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13041285 eV

  energy without entropy =    -2095.10220337  energy(sigma->0) =    -2095.11630811
  exchange ACFDT corr.  =        -0.48973048  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.6908: real time      2.7020
    TRIAL :  cpu time     85.7959: real time     86.2715
    CORREC:  cpu time     93.3342: real time     93.8549
    CHARGE:  cpu time      0.2648: real time      0.2661
    --------------------------------------------
      LOOP:  cpu time    182.3325: real time    183.3546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7057605E-03  (-0.4580306E-03)
 number of electron    1123.9999993 magnetization       4.9999986
 augmentation part      141.9820440 magnetization       3.5790703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.23032169
  -exchange      EXHF   =      4799.66428469
  -V(xc)+E(xc)   XCENC  =      1966.91641213
  PAW double counting   =    318735.94144915  -317858.37171882
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37722248
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13111861 eV

  energy without entropy =    -2095.10290913  energy(sigma->0) =    -2095.11701387
  exchange ACFDT corr.  =        -0.49366807  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2474
    SETDIJ:  cpu time      2.6965: real time      2.7085
    TRIAL :  cpu time     89.2990: real time     89.8031
    CORREC:  cpu time     86.8071: real time     87.2756
    CHARGE:  cpu time      0.2570: real time      0.2583
    --------------------------------------------
      LOOP:  cpu time    179.3175: real time    180.3072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4579095E-03  (-0.3724031E-03)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9818813 magnetization       3.5788891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.24211434
  -exchange      EXHF   =      4799.67256284
  -V(xc)+E(xc)   XCENC  =      1966.91828423
  PAW double counting   =    318732.71105133  -317855.14000379
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37735520
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13157652 eV

  energy without entropy =    -2095.10336704  energy(sigma->0) =    -2095.11747178
  exchange ACFDT corr.  =        -0.49797482  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2460: real time      0.2473
    SETDIJ:  cpu time      2.6914: real time      2.7026
    TRIAL :  cpu time     85.7974: real time     86.2708
    CORREC:  cpu time     86.7502: real time     87.2223
    CHARGE:  cpu time      0.2570: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    175.7530: real time    176.7143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3725392E-03  (-0.2802630E-03)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9818486 magnetization       3.5788497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.21735774
  -exchange      EXHF   =      4799.67671949
  -V(xc)+E(xc)   XCENC  =      1966.91812819
  PAW double counting   =    318747.37080609  -317869.80087511
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.40536840
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13194906 eV

  energy without entropy =    -2095.10373958  energy(sigma->0) =    -2095.11784432
  exchange ACFDT corr.  =        -0.50313873  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2477: real time      0.2491
    SETDIJ:  cpu time      2.6976: real time      2.7085
    TRIAL :  cpu time     85.8719: real time     86.3373
    CORREC:  cpu time     86.8960: real time     87.3646
    CHARGE:  cpu time      0.2634: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time    175.9776: real time    176.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2805172E-03  (-0.1830839E-03)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9818897 magnetization       3.5786343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.23357327
  -exchange      EXHF   =      4799.68202258
  -V(xc)+E(xc)   XCENC  =      1966.91870467
  PAW double counting   =    318762.10136958  -317884.53260561
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.39414593
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13222957 eV

  energy without entropy =    -2095.10402009  energy(sigma->0) =    -2095.11812483
  exchange ACFDT corr.  =        -0.50795672  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2481
    SETDIJ:  cpu time      2.6927: real time      2.7045
    TRIAL :  cpu time     90.6295: real time     91.1329
    CORREC:  cpu time     86.9803: real time     87.4510
    CHARGE:  cpu time      0.2596: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    180.8204: real time    181.8111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830148E-03  (-0.1246026E-03)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820321 magnetization       3.5783254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25532073
  -exchange      EXHF   =      4799.68611923
  -V(xc)+E(xc)   XCENC  =      1966.91918307
  PAW double counting   =    318762.86044468  -317885.29030121
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37853604
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13241259 eV

  energy without entropy =    -2095.10420311  energy(sigma->0) =    -2095.11830785
  exchange ACFDT corr.  =        -0.51128254  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2464
    SETDIJ:  cpu time      2.6955: real time      2.7068
    TRIAL :  cpu time     85.8906: real time     86.3900
    CORREC:  cpu time     86.8452: real time     87.3129
    CHARGE:  cpu time      0.2568: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    175.9452: real time    176.9277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245998E-03  (-0.8638031E-04)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820910 magnetization       3.5781249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.27225359
  -exchange      EXHF   =      4799.68874282
  -V(xc)+E(xc)   XCENC  =      1966.91932837
  PAW double counting   =    318757.86065800  -317880.29008463
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.36492657
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13253719 eV

  energy without entropy =    -2095.10432771  energy(sigma->0) =    -2095.11843245
  exchange ACFDT corr.  =        -0.51372049  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2474: real time      0.2487
    SETDIJ:  cpu time      2.6926: real time      2.7037
    TRIAL :  cpu time     85.9192: real time     86.4147
    CORREC:  cpu time     86.7586: real time     87.2360
    CHARGE:  cpu time      0.2561: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    175.8749: real time    176.8736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8638698E-04  (-0.5122756E-04)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820539 magnetization       3.5780900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.26382955
  -exchange      EXHF   =      4799.68876081
  -V(xc)+E(xc)   XCENC  =      1966.91855330
  PAW double counting   =    318755.33708217  -317877.76669097
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37249776
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13262357 eV

  energy without entropy =    -2095.10441410  energy(sigma->0) =    -2095.11851884
  exchange ACFDT corr.  =        -0.51541605  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2466
    SETDIJ:  cpu time      2.6927: real time      2.7048
    TRIAL :  cpu time     85.9874: real time     86.4519
    CORREC:  cpu time     86.7880: real time     87.2606
    CHARGE:  cpu time      0.2599: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    175.9857: real time    176.9463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5122788E-04  (-0.3061399E-04)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820738 magnetization       3.5781369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25125552
  -exchange      EXHF   =      4799.68840281
  -V(xc)+E(xc)   XCENC  =      1966.91792336
  PAW double counting   =    318756.17322308  -317878.60205515
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38491181
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13267480 eV

  energy without entropy =    -2095.10446532  energy(sigma->0) =    -2095.11857006
  exchange ACFDT corr.  =        -0.51626393  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2474
    SETDIJ:  cpu time      2.6957: real time      2.7070
    TRIAL :  cpu time     94.6957: real time     96.4663
    CORREC:  cpu time     86.9533: real time     87.4620
    CHARGE:  cpu time      0.2551: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    184.8578: real time    187.1533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3061397E-04  (-0.1786971E-04)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9821067 magnetization       3.5782006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.26136386
  -exchange      EXHF   =      4799.68992438
  -V(xc)+E(xc)   XCENC  =      1966.91839950
  PAW double counting   =    318757.40127324  -317879.82983261
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37710449
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13270542 eV

  energy without entropy =    -2095.10449594  energy(sigma->0) =    -2095.11860068
  exchange ACFDT corr.  =        -0.51667295  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2464: real time      0.2477
    SETDIJ:  cpu time      2.6872: real time      2.7002
    TRIAL :  cpu time     85.9726: real time     86.4397
    CORREC:  cpu time     90.5463: real time     92.0062
    CHARGE:  cpu time      0.2564: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    179.7098: real time    181.6542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1786948E-04  (-0.1170356E-04)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820715 magnetization       3.5782495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.26267205
  -exchange      EXHF   =      4799.69068669
  -V(xc)+E(xc)   XCENC  =      1966.91865516
  PAW double counting   =    318757.15854742  -317879.58762302
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37631591
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13272329 eV

  energy without entropy =    -2095.10451381  energy(sigma->0) =    -2095.11861855
  exchange ACFDT corr.  =        -0.51684098  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2451
    SETDIJ:  cpu time      2.6896: real time      2.7019
    TRIAL :  cpu time     85.9934: real time     86.4894
    CORREC:  cpu time     86.8260: real time     87.2997
    CHARGE:  cpu time      0.2555: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    176.0092: real time    176.9995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170335E-04  (-0.7597656E-05)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820187 magnetization       3.5782882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25238055
  -exchange      EXHF   =      4799.69041528
  -V(xc)+E(xc)   XCENC  =      1966.91848802
  PAW double counting   =    318755.91925096  -317878.34846679
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38604033
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13273499 eV

  energy without entropy =    -2095.10452551  energy(sigma->0) =    -2095.11863025
  exchange ACFDT corr.  =        -0.51685654  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2471
    SETDIJ:  cpu time      2.6962: real time      2.7074
    TRIAL :  cpu time     85.9847: real time     86.4709
    CORREC:  cpu time     88.1894: real time     88.6833
    CHARGE:  cpu time      0.2564: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    177.3736: real time    178.3792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7597308E-05  (-0.4858930E-05)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820143 magnetization       3.5783219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.24798882
  -exchange      EXHF   =      4799.69030415
  -V(xc)+E(xc)   XCENC  =      1966.91845657
  PAW double counting   =    318754.89576189  -317877.32474280
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.39053199
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13274259 eV

  energy without entropy =    -2095.10453311  energy(sigma->0) =    -2095.11863785
  exchange ACFDT corr.  =        -0.51679461  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      2.6971: real time      2.7084
    TRIAL :  cpu time     85.9829: real time     86.4731
    CORREC:  cpu time     86.8188: real time     87.3072
    CHARGE:  cpu time      0.2556: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    176.0086: real time    177.0035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4857037E-05  (-0.3126709E-05)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820221 magnetization       3.5783362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25255490
  -exchange      EXHF   =      4799.69058560
  -V(xc)+E(xc)   XCENC  =      1966.91865942
  PAW double counting   =    318754.37424960  -317876.80337772
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38630787
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13274744 eV

  energy without entropy =    -2095.10453796  energy(sigma->0) =    -2095.11864270
  exchange ACFDT corr.  =        -0.51672380  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2467
    SETDIJ:  cpu time      2.6991: real time      2.7092
    TRIAL :  cpu time     90.2865: real time     90.9505
    CORREC:  cpu time     92.0281: real time     92.5407
    CHARGE:  cpu time      0.2621: real time      0.2634
    --------------------------------------------
      LOOP:  cpu time    185.5220: real time    186.7237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3126830E-05  (-0.2041612E-05)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820159 magnetization       3.5783304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25372208
  -exchange      EXHF   =      4799.69045741
  -V(xc)+E(xc)   XCENC  =      1966.91867806
  PAW double counting   =    318754.07799902  -317876.50732517
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38483623
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13275057 eV

  energy without entropy =    -2095.10454109  energy(sigma->0) =    -2095.11864583
  exchange ACFDT corr.  =        -0.51665191  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2459
    SETDIJ:  cpu time      2.6874: real time      2.6995
    TRIAL :  cpu time     85.9947: real time     86.4664
    CORREC:  cpu time     86.9477: real time     87.4204
    CHARGE:  cpu time      0.2624: real time      0.2637
    --------------------------------------------
      LOOP:  cpu time    176.1482: real time    177.1104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041652E-05  (-0.1339698E-05)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820168 magnetization       3.5783181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25191208
  -exchange      EXHF   =      4799.69009176
  -V(xc)+E(xc)   XCENC  =      1966.91856574
  PAW double counting   =    318753.97611125  -317876.40536530
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38624239
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13275261 eV

  energy without entropy =    -2095.10454313  energy(sigma->0) =    -2095.11864787
  exchange ACFDT corr.  =        -0.51658922  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2470
    SETDIJ:  cpu time      2.6933: real time      2.7045
    TRIAL :  cpu time     86.1055: real time     86.5908
    CORREC:  cpu time     86.8457: real time     87.3146
    CHARGE:  cpu time      0.2613: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    176.1553: real time    177.1257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339486E-05  (-0.8592359E-06)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820278 magnetization       3.5783109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25313052
  -exchange      EXHF   =      4799.68999596
  -V(xc)+E(xc)   XCENC  =      1966.91855939
  PAW double counting   =    318754.15332046  -317876.58242472
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38507293
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13275395 eV

  energy without entropy =    -2095.10454447  energy(sigma->0) =    -2095.11864921
  exchange ACFDT corr.  =        -0.51655476  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2453
    SETDIJ:  cpu time      2.6893: real time      2.7008
    TRIAL :  cpu time     86.8875: real time     87.3747
    CORREC:  cpu time     87.1515: real time     87.6224
    EDDIAG:  cpu time     83.5586: real time     84.0168
    CHARGE:  cpu time      0.2538: real time      0.2550
    --------------------------------------------
      LOOP:  cpu time    260.7966: real time    262.2283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8590723E-06  (-0.5375361E-06)
 number of electron    1123.9999993 magnetization       4.9999985
 augmentation part      141.9820346 magnetization       3.5783067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42395.42351120
  -Hartree energ DENC   =    -27105.25458899
  -exchange      EXHF   =      4799.68992653
  -V(xc)+E(xc)   XCENC  =      1966.91857172
  PAW double counting   =    318754.44251326  -317876.87165378
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38356856
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13275481 eV

  energy without entropy =    -2095.10454533  energy(sigma->0) =    -2095.11865007
  exchange ACFDT corr.  =        -0.51654561  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9330


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2760       2  -5.0815       3  -5.2933       4  -5.1767       5  -5.1184
       6  -5.1766       7  -5.1457       8  -5.2764       9  -5.2605      10  -5.1638
      11  -5.1667      12  -5.0733      13  -5.2123      14  -5.2472      15  -5.0964
      16  -5.2625      17 -70.7163      18 -70.7258      19 -70.6712      20 -70.7497
      21 -71.1801      22 -70.6623      23 -70.6550      24 -70.7098      25 -70.6671
      26 -70.9050      27 -70.7278      28 -70.6768      29 -70.7017      30 -70.7893
      31 -71.1377      32 -81.9708      33 -82.0254      34 -82.0961      35 -82.1415
      36 -81.9914      37 -81.9732      38 -82.0510      39 -82.0438      40 -82.1240
      41 -82.0970      42 -81.9725      43 -81.9260      44 -82.1146      45 -82.1573
      46 -81.9814      47 -81.9763      48 -82.0830      49 -82.1616      50 -81.9634
      51 -82.0026      52 -82.1388      53 -82.0534      54 -81.9567      55 -81.9519
      56 -81.9949      57 -81.9742      58 -82.1283      59 -81.9917      60 -82.0155
      61 -81.9743      62 -82.0618      63 -82.1378      64 -82.0668      65 -81.6575
      66 -81.6029      67 -81.5998      68 -81.6614      69 -81.9188      70 -81.5811
      71 -81.5757      72 -81.6129      73 -81.5452      74 -82.1030      75 -81.6325
      76 -81.5981      77 -81.5874      78 -81.6714      79 -82.2385      80 -63.4813
      81 -63.6457      82 -63.3645      83 -63.3452      84 -63.8662      85 -63.5280
      86 -63.4073      87 -63.3640      88 -63.3738      89 -63.4158      90 -63.4802
      91 -63.6616      92 -63.3989      93 -63.3653      94 -63.5121      95 -63.4382
      96 -64.5538      97 -64.3426      98 -64.2195      99 -64.2352     100 -64.3160
     101 -64.4524     102 -64.2095     103 -64.2062     104 -64.2427     105 -64.1928
     106 -64.6125     107 -64.2404     108 -64.2429     109 -64.2151     110 -64.3000
     111 -64.6628     112 -63.3857     113 -63.9203     114 -63.2785     115 -63.3466
     116 -63.6861     117 -63.3815     118 -63.2694     119 -63.2779     120 -63.2999
     121 -63.3192     122 -63.3970     123 -63.3865     124 -63.3355     125 -63.2876
     126 -63.5134     127 -63.4172     128 -64.4150     129 -64.2206     130 -64.1046
     131 -64.1386     132 -64.1700     133 -64.2987     134 -64.1066     135 -64.0877
     136 -64.1094     137 -64.0506     138 -64.4702     139 -64.1768     140 -64.1118
     141 -64.0938     142 -64.2272     143 -64.5359     144 -64.3444     145 -63.0967
     146 -63.0805     147 -63.0577     148 -63.1197     149 -63.6187     150 -63.0369
     151 -63.0380     152 -63.0849     153 -63.0185     154 -63.4398     155 -63.0862
     156 -63.0535     157 -63.0654     158 -63.1348     159 -64.1207     160 -64.1789
     161 -64.2758     162 -64.1815     163 -64.2105     164 -64.2165     165 -64.1726
     166 -64.1563     167 -64.1668     168 -64.2244     169 -64.1788     170 -64.1892
     171 -64.1042     172 -64.2440     173 -64.2114     174 -64.1598     175 -64.1997
     176 -63.0787     177 -63.0060     178 -64.4059     179 -63.1011     180 -63.0326
     181 -63.0296     182 -63.1147     183 -64.3214     184 -63.4318     185 -63.1071
     186 -63.0557     187 -63.0351     188 -63.1123     189 -63.5464     190 -63.0246
     191 -63.0496     192 -64.2455     193 -64.2083     194 -64.3545     195 -64.2753
     196 -64.2295     197 -64.2046     198 -64.2738     199 -64.3297     200 -64.3246
     201 -64.3954     202 -64.1811     203 -64.2124     204 -64.3734     205 -64.3263
     206 -64.1927     207 -64.2000     208 -42.7781



 E-fermi :  -1.4904     XC(G=0):  -6.3553     alpha+bet : -9.1563

 Fermi energy:        -1.3293299790

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8046      1.00000
      2     -23.7753      1.00000
      3     -23.7257      1.00000
      4     -23.7151      1.00000
      5     -23.6121      1.00000
      6     -23.5928      1.00000
      7     -23.5654      1.00000
      8     -23.5492      1.00000
      9     -23.4500      1.00000
     10     -23.3966      1.00000
     11     -23.3466      1.00000
     12     -23.3165      1.00000
     13     -23.2840      1.00000
     14     -23.2580      1.00000
     15     -23.2396      1.00000
     16     -23.2178      1.00000
     17     -23.0419      1.00000
     18     -23.0252      1.00000
     19     -23.0101      1.00000
     20     -23.0070      1.00000
     21     -22.9901      1.00000
     22     -22.9837      1.00000
     23     -22.9788      1.00000
     24     -22.9588      1.00000
     25     -22.9525      1.00000
     26     -22.9481      1.00000
     27     -22.9430      1.00000
     28     -22.9201      1.00000
     29     -22.6762      1.00000
     30     -22.6335      1.00000
     31     -22.5815      1.00000
     32     -22.5673      1.00000
     33     -22.4479      1.00000
     34     -22.4015      1.00000
     35     -22.3674      1.00000
     36     -22.3521      1.00000
     37     -22.3468      1.00000
     38     -22.3367      1.00000
     39     -22.3191      1.00000
     40     -22.3123      1.00000
     41     -22.2948      1.00000
     42     -22.2899      1.00000
     43     -22.2698      1.00000
     44     -22.2677      1.00000
     45     -22.0410      1.00000
     46     -21.9687      1.00000
     47     -21.9665      1.00000
     48     -21.9099      1.00000
     49     -21.8948      1.00000
     50     -21.8787      1.00000
     51     -21.8483      1.00000
     52     -21.8472      1.00000
     53     -21.8432      1.00000
     54     -21.8360      1.00000
     55     -21.8314      1.00000
     56     -21.8225      1.00000
     57     -21.8185      1.00000
     58     -21.8048      1.00000
     59     -21.7978      1.00000
     60     -21.7909      1.00000
     61     -21.7905      1.00000
     62     -21.7781      1.00000
     63     -21.7598      1.00000
     64     -21.7591      1.00000
     65     -21.7372      1.00000
     66     -21.7298      1.00000
     67     -21.7189      1.00000
     68     -21.6029      1.00000
     69     -21.5992      1.00000
     70     -21.5469      1.00000
     71     -21.5058      1.00000
     72     -21.5006      1.00000
     73     -21.4540      1.00000
     74     -21.4390      1.00000
     75     -21.4134      1.00000
     76     -21.3930      1.00000
     77     -21.3911      1.00000
     78     -21.3863      1.00000
     79     -21.3511      1.00000
     80     -21.3450      1.00000
     81     -21.3436      1.00000
     82     -21.3174      1.00000
     83     -21.2991      1.00000
     84     -21.2695      1.00000
     85     -21.2625      1.00000
     86     -21.2502      1.00000
     87     -21.2438      1.00000
     88     -21.1783      1.00000
     89     -21.1423      1.00000
     90     -21.0885      1.00000
     91     -21.0727      1.00000
     92     -21.0574      1.00000
     93     -21.0447      1.00000
     94     -21.0408      1.00000
     95     -21.0343      1.00000
     96     -21.0185      1.00000
     97     -21.0130      1.00000
     98     -21.0042      1.00000
     99     -20.9912      1.00000
    100     -20.9834      1.00000
    101     -20.9718      1.00000
    102     -20.9664      1.00000
    103     -20.9604      1.00000
    104     -20.9421      1.00000
    105     -20.9324      1.00000
    106     -20.9205      1.00000
    107     -20.8938      1.00000
    108     -20.8928      1.00000
    109     -20.8851      1.00000
    110     -20.8730      1.00000
    111     -20.8632      1.00000
    112     -20.8535      1.00000
    113     -20.8470      1.00000
    114     -20.8458      1.00000
    115     -20.8069      1.00000
    116     -20.7935      1.00000
    117     -20.7332      1.00000
    118     -20.7175      1.00000
    119     -20.6689      1.00000
    120     -20.6409      1.00000
    121     -20.6284      1.00000
    122     -20.6231      1.00000
    123     -20.5422      1.00000
    124     -20.5279      1.00000
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    720      11.5298      0.00000
    721      11.5398      0.00000
    722      11.5961      0.00000
    723      11.6032      0.00000
    724      11.6278      0.00000
    725      11.6314      0.00000
    726      11.6466      0.00000
    727      11.6671      0.00000
    728      11.6901      0.00000
    729      11.7366      0.00000
    730      11.7440      0.00000
    731      11.8091      0.00000
    732      11.8147      0.00000
    733      11.8334      0.00000
    734      11.8477      0.00000
    735      11.8577      0.00000
    736      11.8659      0.00000
    737      11.8722      0.00000
    738      11.8879      0.00000
    739      11.9095      0.00000
    740      11.9305      0.00000
    741      11.9446      0.00000
    742      11.9582      0.00000
    743      11.9663      0.00000
    744      11.9715      0.00000
    745      12.0084      0.00000
    746      12.0193      0.00000
    747      12.0268      0.00000
    748      12.0286      0.00000
    749      12.0582      0.00000
    750      12.0772      0.00000
    751      12.0981      0.00000
    752      12.1171      0.00000
    753      12.1270      0.00000
    754      12.1406      0.00000
    755      12.1659      0.00000
    756      12.1793      0.00000
    757      12.1928      0.00000
    758      12.2093      0.00000
    759      12.2199      0.00000
    760      12.2429      0.00000
    761      12.2639      0.00000
    762      12.2815      0.00000
    763      12.2952      0.00000
    764      12.3157      0.00000
    765      12.3487      0.00000
    766      12.3755      0.00000
    767      12.4204      0.00000
    768      12.5119      0.00000
 Fermi energy:        -1.4903752998

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7859      1.00000
      2     -23.7668      1.00000
      3     -23.7244      1.00000
      4     -23.7100      1.00000
      5     -23.6100      1.00000
      6     -23.5872      1.00000
      7     -23.5604      1.00000
      8     -23.5495      1.00000
      9     -23.4123      1.00000
     10     -23.4041      1.00000
     11     -23.3509      1.00000
     12     -23.3071      1.00000
     13     -23.2757      1.00000
     14     -23.2520      1.00000
     15     -23.2358      1.00000
     16     -23.2161      1.00000
     17     -23.0407      1.00000
     18     -23.0169      1.00000
     19     -23.0133      1.00000
     20     -23.0003      1.00000
     21     -22.9861      1.00000
     22     -22.9777      1.00000
     23     -22.9730      1.00000
     24     -22.9568      1.00000
     25     -22.9542      1.00000
     26     -22.9453      1.00000
     27     -22.9336      1.00000
     28     -22.9196      1.00000
     29     -22.6436      1.00000
     30     -22.6229      1.00000
     31     -22.5793      1.00000
     32     -22.5582      1.00000
     33     -22.4378      1.00000
     34     -22.3902      1.00000
     35     -22.3590      1.00000
     36     -22.3488      1.00000
     37     -22.3396      1.00000
     38     -22.3335      1.00000
     39     -22.3199      1.00000
     40     -22.3078      1.00000
     41     -22.2962      1.00000
     42     -22.2859      1.00000
     43     -22.2688      1.00000
     44     -22.2603      1.00000
     45     -21.9730      1.00000
     46     -21.9629      1.00000
     47     -21.9160      1.00000
     48     -21.8923      1.00000
     49     -21.8798      1.00000
     50     -21.8461      1.00000
     51     -21.8438      1.00000
     52     -21.8433      1.00000
     53     -21.8391      1.00000
     54     -21.8319      1.00000
     55     -21.8244      1.00000
     56     -21.8205      1.00000
     57     -21.8047      1.00000
     58     -21.7967      1.00000
     59     -21.7909      1.00000
     60     -21.7895      1.00000
     61     -21.7610      1.00000
     62     -21.7597      1.00000
     63     -21.7527      1.00000
     64     -21.7371      1.00000
     65     -21.7296      1.00000
     66     -21.7188      1.00000
     67     -21.6307      1.00000
     68     -21.5844      1.00000
     69     -21.5518      1.00000
     70     -21.5010      1.00000
     71     -21.4724      1.00000
     72     -21.4490      1.00000
     73     -21.4284      1.00000
     74     -21.3921      1.00000
     75     -21.3857      1.00000
     76     -21.3582      1.00000
     77     -21.3513      1.00000
     78     -21.3359      1.00000
     79     -21.2990      1.00000
     80     -21.2737      1.00000
     81     -21.2684      1.00000
     82     -21.2603      1.00000
     83     -21.2419      1.00000
     84     -21.2305      1.00000
     85     -21.1929      1.00000
     86     -21.1862      1.00000
     87     -21.1587      1.00000
     88     -21.1297      1.00000
     89     -21.1122      1.00000
     90     -21.0751      1.00000
     91     -21.0615      1.00000
     92     -21.0557      1.00000
     93     -21.0403      1.00000
     94     -21.0291      1.00000
     95     -21.0123      1.00000
     96     -21.0090      1.00000
     97     -21.0025      1.00000
     98     -20.9918      1.00000
     99     -20.9857      1.00000
    100     -20.9703      1.00000
    101     -20.9614      1.00000
    102     -20.9562      1.00000
    103     -20.9398      1.00000
    104     -20.9318      1.00000
    105     -20.9182      1.00000
    106     -20.8932      1.00000
    107     -20.8891      1.00000
    108     -20.8841      1.00000
    109     -20.8721      1.00000
    110     -20.8654      1.00000
    111     -20.8595      1.00000
    112     -20.8530      1.00000
    113     -20.8463      1.00000
    114     -20.8457      1.00000
    115     -20.8061      1.00000
    116     -20.7932      1.00000
    117     -20.7323      1.00000
    118     -20.7172      1.00000
    119     -20.6644      1.00000
    120     -20.6410      1.00000
    121     -20.6283      1.00000
    122     -20.6230      1.00000
    123     -20.5415      1.00000
    124     -20.5275      1.00000
    125     -20.4848      1.00000
    126     -20.4648      1.00000
    127     -20.4550      1.00000
    128     -20.4467      1.00000
    129     -13.5718      1.00000
    130     -13.5566      1.00000
    131     -13.5525      1.00000
    132     -13.5453      1.00000
    133     -13.5395      1.00000
    134     -13.5377      1.00000
    135     -13.5280      1.00000
    136     -13.5246      1.00000
    137     -13.5226      1.00000
    138     -13.5107      1.00000
    139     -13.5095      1.00000
    140     -13.5079      1.00000
    141     -13.4997      1.00000
    142     -13.4941      1.00000
    143     -13.4883      1.00000
    144     -13.4859      1.00000
    145     -13.4710      1.00000
    146     -13.4671      1.00000
    147     -13.4637      1.00000
    148     -13.4611      1.00000
    149     -13.4560      1.00000
    150     -13.4548      1.00000
    151     -13.4479      1.00000
    152     -13.4456      1.00000
    153     -13.4337      1.00000
    154     -13.4329      1.00000
    155     -13.4287      1.00000
    156     -13.4191      1.00000
    157     -13.4169      1.00000
    158     -13.4112      1.00000
    159     -13.3998      1.00000
    160     -13.3969      1.00000
    161     -13.3859      1.00000
    162     -13.3807      1.00000
    163     -13.3759      1.00000
    164     -13.3724      1.00000
    165     -13.3709      1.00000
    166     -13.3657      1.00000
    167     -13.3623      1.00000
    168     -13.3536      1.00000
    169     -13.3534      1.00000
    170     -13.3459      1.00000
    171     -13.3365      1.00000
    172     -13.3274      1.00000
    173     -13.3220      1.00000
    174     -13.3024      1.00000
    175     -13.2872      1.00000
    176     -13.2775      1.00000
    177     -11.5742      1.00000
    178     -11.4673      1.00000
    179     -11.3870      1.00000
    180     -11.3547      1.00000
    181     -10.9630      1.00000
    182     -10.9539      1.00000
    183     -10.8346      1.00000
    184     -10.8256      1.00000
    185     -10.8120      1.00000
    186     -10.7816      1.00000
    187     -10.7203      1.00000
    188     -10.7112      1.00000
    189     -10.6650      1.00000
    190     -10.5925      1.00000
    191     -10.5492      1.00000
    192     -10.4927      1.00000
    193     -10.1644      1.00000
    194     -10.1195      1.00000
    195     -10.0945      1.00000
    196     -10.0553      1.00000
    197     -10.0382      1.00000
    198     -10.0007      1.00000
    199      -9.9491      1.00000
    200      -9.9184      1.00000
    201      -9.8445      1.00000
    202      -9.8205      1.00000
    203      -9.7869      1.00000
    204      -9.7661      1.00000
    205      -9.2576      1.00000
    206      -9.0573      1.00000
    207      -9.0072      1.00000
    208      -8.9717      1.00000
    209      -8.9315      1.00000
    210      -8.8873      1.00000
    211      -8.8228      1.00000
    212      -8.8130      1.00000
    213      -8.7917      1.00000
    214      -8.7762      1.00000
    215      -8.7577      1.00000
    216      -8.6648      1.00000
    217      -8.6214      1.00000
    218      -8.4734      1.00000
    219      -8.4174      1.00000
    220      -8.3721      1.00000
    221      -8.2237      1.00000
    222      -8.1905      1.00000
    223      -8.1356      1.00000
    224      -8.0929      1.00000
    225      -8.0410      1.00000
    226      -8.0225      1.00000
    227      -7.9932      1.00000
    228      -7.9786      1.00000
    229      -7.9629      1.00000
    230      -7.9123      1.00000
    231      -7.9002      1.00000
    232      -7.8845      1.00000
    233      -7.8525      1.00000
    234      -7.8409      1.00000
    235      -7.8143      1.00000
    236      -7.8076      1.00000
    237      -7.7862      1.00000
    238      -7.7690      1.00000
    239      -7.7278      1.00000
    240      -7.7102      1.00000
    241      -7.6947      1.00000
    242      -7.6849      1.00000
    243      -7.6319      1.00000
    244      -7.5899      1.00000
    245      -7.5616      1.00000
    246      -7.5520      1.00000
    247      -7.5260      1.00000
    248      -7.5091      1.00000
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    250      -7.4524      1.00000
    251      -7.4151      1.00000
    252      -7.3950      1.00000
    253      -7.3660      1.00000
    254      -7.3523      1.00000
    255      -7.3356      1.00000
    256      -7.2629      1.00000
    257      -7.1071      1.00000
    258      -7.0326      1.00000
    259      -6.8973      1.00000
    260      -6.8695      1.00000
    261      -6.8107      1.00000
    262      -6.7955      1.00000
    263      -6.7869      1.00000
    264      -6.7725      1.00000
    265      -6.7691      1.00000
    266      -6.7383      1.00000
    267      -6.7199      1.00000
    268      -6.6970      1.00000
    269      -6.6822      1.00000
    270      -6.6557      1.00000
    271      -6.6438      1.00000
    272      -6.6149      1.00000
    273      -6.5890      1.00000
    274      -6.5763      1.00000
    275      -6.5489      1.00000
    276      -6.5426      1.00000
    277      -6.5353      1.00000
    278      -6.5115      1.00000
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    280      -6.4641      1.00000
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    282      -6.4259      1.00000
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    291      -6.2242      1.00000
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    300      -6.0456      1.00000
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    319      -5.4079      1.00000
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    532      -2.3807      1.00000
    533      -2.3674      1.00000
    534      -2.3614      1.00000
    535      -2.3367      1.00000
    536      -2.3080      1.00000
    537      -2.2862      1.00000
    538      -2.2747      1.00000
    539      -2.2596      1.00000
    540      -2.2406      1.00000
    541      -2.2190      1.00000
    542      -2.1927      1.00000
    543      -2.1648      1.00000
    544      -2.1525      1.00000
    545      -2.0772      1.00000
    546      -2.0644      1.00000
    547      -2.0540      1.00000
    548      -1.9964      1.00000
    549      -1.9792      1.00000
    550      -1.9044      1.00000
    551      -1.8931      1.00000
    552      -1.8893      1.00000
    553      -1.8802      1.00000
    554      -1.8678      1.00000
    555      -1.8532      1.00000
    556      -1.8183      1.00000
    557      -1.7919      1.00000
    558      -1.7610      1.00000
    559      -1.7404      1.00000
    560      -1.4901      0.50000
    561       3.9173      0.00000
    562       3.9621      0.00000
    563       4.3721      0.00000
    564       4.4047      0.00000
    565       4.5364      0.00000
    566       5.8301      0.00000
    567       7.0483      0.00000
    568       7.1308      0.00000
    569       7.1614      0.00000
    570       7.1837      0.00000
    571       7.2225      0.00000
    572       7.2531      0.00000
    573       7.3206      0.00000
    574       7.3892      0.00000
    575       7.4220      0.00000
    576       7.5379      0.00000
    577       7.5588      0.00000
    578       7.5723      0.00000
    579       7.9456      0.00000
    580       8.2879      0.00000
    581       8.3470      0.00000
    582       8.3893      0.00000
    583       8.4000      0.00000
    584       8.4162      0.00000
    585       8.4429      0.00000
    586       8.4646      0.00000
    587       8.5617      0.00000
    588       8.5782      0.00000
    589       8.6037      0.00000
    590       8.6538      0.00000
    591       8.7012      0.00000
    592       8.7872      0.00000
    593       8.8494      0.00000
    594       8.8638      0.00000
    595       8.8835      0.00000
    596       8.9728      0.00000
    597       9.0152      0.00000
    598       9.0831      0.00000
    599       9.1234      0.00000
    600       9.1306      0.00000
    601       9.1697      0.00000
    602       9.2055      0.00000
    603       9.2360      0.00000
    604       9.2509      0.00000
    605       9.2628      0.00000
    606       9.2716      0.00000
    607       9.2883      0.00000
    608       9.2952      0.00000
    609       9.3365      0.00000
    610       9.3631      0.00000
    611       9.3706      0.00000
    612       9.4035      0.00000
    613       9.4071      0.00000
    614       9.4134      0.00000
    615       9.4199      0.00000
    616       9.4277      0.00000
    617       9.4752      0.00000
    618       9.4967      0.00000
    619       9.4978      0.00000
    620       9.5461      0.00000
    621       9.5928      0.00000
    622       9.6060      0.00000
    623       9.6136      0.00000
    624       9.6415      0.00000
    625       9.6681      0.00000
    626       9.6826      0.00000
    627       9.7082      0.00000
    628       9.7228      0.00000
    629       9.7440      0.00000
    630       9.7553      0.00000
    631       9.7757      0.00000
    632       9.7914      0.00000
    633       9.8014      0.00000
    634       9.8095      0.00000
    635       9.8195      0.00000
    636       9.8213      0.00000
    637       9.8350      0.00000
    638       9.8474      0.00000
    639       9.8780      0.00000
    640       9.9007      0.00000
    641       9.9357      0.00000
    642       9.9399      0.00000
    643       9.9541      0.00000
    644       9.9844      0.00000
    645       9.9906      0.00000
    646      10.0616      0.00000
    647      10.0907      0.00000
    648      10.1084      0.00000
    649      10.1296      0.00000
    650      10.1405      0.00000
    651      10.1816      0.00000
    652      10.2043      0.00000
    653      10.2184      0.00000
    654      10.2409      0.00000
    655      10.2611      0.00000
    656      10.2660      0.00000
    657      10.3155      0.00000
    658      10.3225      0.00000
    659      10.3291      0.00000
    660      10.3410      0.00000
    661      10.3612      0.00000
    662      10.3654      0.00000
    663      10.3876      0.00000
    664      10.3925      0.00000
    665      10.4193      0.00000
    666      10.4329      0.00000
    667      10.5071      0.00000
    668      10.5272      0.00000
    669      10.5410      0.00000
    670      10.5629      0.00000
    671      10.5698      0.00000
    672      10.5708      0.00000
    673      10.5769      0.00000
    674      10.5952      0.00000
    675      10.6077      0.00000
    676      10.6209      0.00000
    677      10.6505      0.00000
    678      10.6785      0.00000
    679      10.6894      0.00000
    680      10.7004      0.00000
    681      10.7119      0.00000
    682      10.7141      0.00000
    683      10.7538      0.00000
    684      10.7680      0.00000
    685      10.8156      0.00000
    686      10.8688      0.00000
    687      10.8929      0.00000
    688      10.8965      0.00000
    689      10.9176      0.00000
    690      10.9428      0.00000
    691      10.9511      0.00000
    692      10.9645      0.00000
    693      10.9652      0.00000
    694      11.0125      0.00000
    695      11.0189      0.00000
    696      11.0315      0.00000
    697      11.0365      0.00000
    698      11.0581      0.00000
    699      11.1300      0.00000
    700      11.1730      0.00000
    701      11.1780      0.00000
    702      11.1982      0.00000
    703      11.2168      0.00000
    704      11.2281      0.00000
    705      11.2436      0.00000
    706      11.2731      0.00000
    707      11.2758      0.00000
    708      11.3174      0.00000
    709      11.3474      0.00000
    710      11.3755      0.00000
    711      11.4004      0.00000
    712      11.4162      0.00000
    713      11.4202      0.00000
    714      11.4359      0.00000
    715      11.4725      0.00000
    716      11.4847      0.00000
    717      11.5117      0.00000
    718      11.5220      0.00000
    719      11.5320      0.00000
    720      11.5354      0.00000
    721      11.5465      0.00000
    722      11.6026      0.00000
    723      11.6085      0.00000
    724      11.6365      0.00000
    725      11.6504      0.00000
    726      11.6571      0.00000
    727      11.6759      0.00000
    728      11.6982      0.00000
    729      11.7493      0.00000
    730      11.7584      0.00000
    731      11.8123      0.00000
    732      11.8210      0.00000
    733      11.8430      0.00000
    734      11.8566      0.00000
    735      11.8688      0.00000
    736      11.8697      0.00000
    737      11.8766      0.00000
    738      11.8910      0.00000
    739      11.9148      0.00000
    740      11.9357      0.00000
    741      11.9438      0.00000
    742      11.9661      0.00000
    743      11.9768      0.00000
    744      11.9791      0.00000
    745      12.0116      0.00000
    746      12.0224      0.00000
    747      12.0328      0.00000
    748      12.0428      0.00000
    749      12.0644      0.00000
    750      12.0795      0.00000
    751      12.1024      0.00000
    752      12.1109      0.00000
    753      12.1244      0.00000
    754      12.1383      0.00000
    755      12.1543      0.00000
    756      12.1679      0.00000
    757      12.1853      0.00000
    758      12.2038      0.00000
    759      12.2320      0.00000
    760      12.2541      0.00000
    761      12.2633      0.00000
    762      12.2846      0.00000
    763      12.2979      0.00000
    764      12.3374      0.00000
    765      12.3511      0.00000
    766      12.3865      0.00000
    767      12.4251      0.00000
    768      12.4618      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.295  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.309  -0.003  -0.004 -13.337  -0.003  -0.002   0.003
 -0.014  -0.003 -14.314  -0.013  -0.003 -13.341   0.001  -0.001
-13.324  -0.004  -0.013 -12.418  -0.003  -0.012  -0.001   0.002
 -0.004 -13.337  -0.003  -0.003 -12.429  -0.003  -0.002   0.003
 -0.013  -0.003 -13.341  -0.012  -0.003 -12.433   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.005   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.296  -0.004  -0.014 -13.325  -0.004  -0.013  -0.001   0.002
 -0.004 -14.309  -0.003  -0.004 -13.337  -0.003  -0.002   0.003
 -0.014  -0.003 -14.314  -0.013  -0.003 -13.341   0.001  -0.001
-13.325  -0.004  -0.013 -12.418  -0.003  -0.012  -0.001   0.002
 -0.004 -13.337  -0.003  -0.003 -12.429  -0.003  -0.002   0.003
 -0.013  -0.003 -13.341  -0.012  -0.003 -12.433   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.005   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.751   0.056  -0.145  -0.763  -0.062   0.133   0.017   0.003   0.011  -0.003   0.021  -0.004  -0.003
  0.056   2.599  -0.016  -0.062  -0.622   0.012  -0.063   0.002  -0.005   0.026  -0.017  -0.000  -0.010
 -0.145  -0.016   2.501   0.133   0.012  -0.528   0.036  -0.001  -0.015  -0.004  -0.012  -0.026   0.008
 -0.763  -0.062   0.133   0.785   0.068  -0.119  -0.015  -0.001  -0.009  -0.000  -0.018   0.004   0.004
 -0.062  -0.622   0.012   0.068   0.656  -0.008   0.071   0.004   0.004  -0.025   0.013   0.001   0.008
  0.133   0.012  -0.528  -0.119  -0.008   0.567  -0.040  -0.002   0.012   0.004   0.009   0.021  -0.006
  0.017  -0.063   0.036  -0.015   0.071  -0.040   0.231   0.012  -0.010   0.006  -0.001  -0.000  -0.009
  0.003   0.002  -0.001  -0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.015  -0.009   0.004   0.012  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.003   0.026  -0.004  -0.000  -0.025   0.004   0.006   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.021  -0.017  -0.012  -0.018   0.013   0.009  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.000  -0.026   0.004   0.001   0.021  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.003  -0.010   0.008   0.004   0.008  -0.006  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005  -0.000   0.005   0.005  -0.000  -0.004  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.102
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.426   0.473   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.424   0.470   0.000   0.894
   22        0.424   0.468   0.000   0.892
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.470   0.000   0.893
   27        0.424   0.470   0.000   0.894
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.466   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.687
   35        0.662   1.021   0.000   1.683
   36        0.663   1.024   0.000   1.687
   37        0.663   1.024   0.000   1.687
   38        0.664   1.025   0.000   1.688
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.023   0.000   1.687
   42        0.664   1.025   0.000   1.689
   43        0.664   1.025   0.000   1.688
   44        0.666   1.029   0.000   1.695
   45        0.664   1.025   0.000   1.689
   46        0.663   1.024   0.000   1.687
   47        0.663   1.023   0.000   1.686
   48        0.666   1.028   0.000   1.694
   49        0.668   1.030   0.000   1.698
   50        0.665   1.024   0.000   1.689
   51        0.665   1.024   0.000   1.689
   52        0.665   1.025   0.000   1.690
   53        0.667   1.029   0.000   1.696
   54        0.665   1.024   0.000   1.689
   55        0.666   1.026   0.000   1.692
   56        0.665   1.026   0.000   1.691
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.689
   59        0.665   1.027   0.000   1.692
   60        0.665   1.024   0.000   1.688
   61        0.665   1.025   0.000   1.690
   62        0.664   1.025   0.000   1.690
   63        0.665   1.026   0.000   1.691
   64        0.669   1.030   0.000   1.699
   65        0.668   1.028   0.000   1.696
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.667   1.025   0.000   1.692
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.694
   74        0.668   1.031   0.000   1.699
   75        0.667   1.027   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.667   1.027   0.000   1.694
   79        0.668   1.035   0.000   1.703
   80        1.558   3.701   0.000   5.258
   81        1.556   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.556   3.697   0.000   5.253
   84        1.562   3.641   0.000   5.202
   85        1.557   3.698   0.000   5.255
   86        1.557   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.556   3.697   0.000   5.254
   90        1.556   3.697   0.000   5.253
   91        1.556   3.696   0.000   5.252
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.288
   97        1.558   3.733   0.000   5.291
   98        1.557   3.729   0.000   5.286
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.730   0.000   5.288
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.724   0.000   5.282
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.286
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.703   0.000   5.262
  113        1.563   3.638   0.000   5.201
  114        1.557   3.700   0.000   5.257
  115        1.557   3.699   0.000   5.256
  116        1.558   3.695   0.000   5.253
  117        1.558   3.702   0.000   5.260
  118        1.557   3.701   0.000   5.259
  119        1.557   3.702   0.000   5.259
  120        1.557   3.701   0.000   5.258
  121        1.557   3.700   0.000   5.257
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.699   0.000   5.256
  125        1.557   3.702   0.000   5.260
  126        1.557   3.702   0.000   5.259
  127        1.558   3.702   0.000   5.259
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.750   0.000   5.306
  134        1.556   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.303
  138        1.556   3.754   0.000   5.310
  139        1.556   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.307
  143        1.556   3.749   0.000   5.306
  144        1.570   3.586   0.000   5.156
  145        1.560   3.691   0.000   5.252
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.245
  149        1.562   3.668   0.000   5.230
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.644   0.000   5.209
  160        1.562   3.725   0.000   5.287
  161        1.562   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.724   0.000   5.285
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.562   3.724   0.000   5.286
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.286
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.287
  175        1.561   3.725   0.000   5.286
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.585   0.000   5.155
  179        1.559   3.693   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.692   0.000   5.252
  183        1.567   3.633   0.000   5.200
  184        1.560   3.693   0.000   5.254
  185        1.560   3.695   0.000   5.254
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.252
  189        1.561   3.674   0.000   5.235
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.733   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.292
  198        1.559   3.735   0.000   5.295
  199        1.559   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.738   0.000   5.298
  202        1.559   3.733   0.000   5.293
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.561   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.461   0.706   5.771   6.938
--------------------------------------------------
tot        238.803 628.465   6.272 873.540



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.001  -0.003   0.000  -0.004
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.002   0.000  -0.003
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.002   0.000  -0.003
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.002  -0.007   0.000  -0.009
   80       -0.000  -0.001   0.000  -0.001
   81        0.000   0.003   0.000   0.003
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.109   0.000   0.118
   85        0.000   0.001   0.000   0.001
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.006   0.000   0.006
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.005   0.000   0.005
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000   0.000   0.000   0.000
  115        0.000   0.002   0.000   0.002
  116        0.001   0.025   0.000   0.025
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.001   0.000   0.001
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.006   0.000   0.006
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.001   0.000   0.001
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.002
  143        0.000   0.009   0.000   0.009
  144        0.005  -0.023   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.001   0.000   0.001
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.056   0.000   0.057
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.002   0.000   0.002
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.003   0.122   0.000   0.124
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.001   0.000   0.001
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.002   0.000   0.002
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.034   0.000  -0.028
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.004   0.162   0.000   0.166
  184        0.000  -0.003   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.001   0.000   0.001
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.001   0.046   0.000   0.047
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.001   0.000   0.001
  199       -0.000   0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.067   4.089   4.170
--------------------------------------------------
tot          0.060   0.662   4.089   4.811

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.4811: real time    158.4794
    FORNL :  cpu time      0.6559: real time      0.6595
    STRESS:  cpu time      2.1012: real time      2.1128
    FORCOR:  cpu time      0.2131: real time      0.2141
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14529.10623-13320.67994-14546.29856   325.21133  -210.34516   894.60529
  Hartree  8692.96726  9751.42884  8660.85858   204.08415  -164.69486   708.22278
  E(xc)   -3260.96322 -3256.93299 -3259.78879    -0.99192    -0.08080     0.26990
  Local  -10009.65844-12249.00649 -9935.81753  -523.98826   379.72840 -1598.43053
  n-local  -530.87889  -581.20541  -551.58620    13.16995     0.44876    -2.78878
  augment   651.94806   657.47106   653.78789    -3.97674     0.18257    -0.93727
  Kinetic 19620.65363 19626.99448 19622.31087   -11.94713     6.81109    -2.06754
  Fock    -3082.74928 -3078.28138 -3082.15119     0.45164    -1.37527     0.98677
  -------------------------------------------------------------------------------------
  Total     -50.56673   -52.99145   -41.46455     2.01301    10.67474    -0.13938
  in kB     -26.73163   -28.01344   -21.91985     1.06416     5.64310    -0.07368
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.376E+01 -.212E+02 0.302E+02   -.410E+01 0.214E+02 -.296E+02   0.243E+00 -.103E+00 -.468E+00
   0.215E+01 -.668E+01 0.192E+02   -.250E+01 0.644E+01 -.187E+02   0.258E+00 0.187E+00 -.371E+00
   -.776E+01 0.163E+02 0.324E+02   0.778E+01 -.170E+02 -.320E+02   0.390E-01 0.434E+00 -.308E+00
   0.322E+01 -.819E+01 0.288E+02   -.372E+01 0.773E+01 -.283E+02   0.320E+00 0.316E+00 -.375E+00
   0.525E+01 -.657E+01 0.301E+02   -.553E+01 0.638E+01 -.295E+02   0.203E+00 0.151E+00 -.445E+00
   0.520E+01 -.217E+01 0.242E+02   -.552E+01 0.226E+01 -.236E+02   0.227E+00 -.135E-01 -.435E+00
   0.651E+01 -.313E+01 0.275E+02   -.704E+01 0.275E+01 -.270E+02   0.360E+00 0.264E+00 -.360E+00
   0.704E+01 -.759E+01 0.264E+02   -.695E+01 0.690E+01 -.259E+02   -.180E-02 0.440E+00 -.320E+00
   -.416E+00 0.199E+01 -.229E+02   0.637E+00 -.162E+01 0.226E+02   -.170E+00 -.261E+00 0.282E+00
   -.593E+00 0.722E+01 -.283E+02   0.897E+00 -.691E+01 0.278E+02   -.214E+00 -.221E+00 0.339E+00
   -.479E+01 0.986E+01 -.248E+02   0.506E+01 -.983E+01 0.240E+02   -.196E+00 -.566E-01 0.523E+00
   -.294E+01 0.607E+01 -.270E+02   0.325E+01 -.582E+01 0.265E+02   -.230E+00 -.190E+00 0.399E+00
   -.825E+01 0.128E+01 -.225E+02   0.865E+01 -.917E+00 0.221E+02   -.282E+00 -.254E+00 0.335E+00
   -.163E+02 0.129E+02 -.530E+02   0.165E+02 -.124E+02 0.527E+02   -.143E+00 -.336E+00 0.278E+00
   -.332E+01 0.841E+01 -.270E+02   0.365E+01 -.817E+01 0.265E+02   -.249E+00 -.191E+00 0.419E+00
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   0.700E+01 0.150E+02 -.138E+03   -.125E+02 -.163E+02 0.163E+03   0.443E+01 0.101E+01 -.203E+02
   0.111E+02 0.121E+02 -.150E+03   -.166E+02 -.132E+02 0.175E+03   0.447E+01 0.827E+00 -.199E+02
   0.111E+02 0.808E+01 -.147E+03   -.159E+02 -.815E+01 0.172E+03   0.391E+01 0.542E-01 -.201E+02
   0.838E+01 0.630E+01 -.149E+03   -.128E+02 -.649E+01 0.175E+03   0.358E+01 0.172E+00 -.205E+02
   0.125E+02 0.972E+01 -.143E+03   -.174E+02 -.108E+02 0.168E+03   0.397E+01 0.831E+00 -.201E+02
   0.135E+02 0.114E+02 -.148E+03   -.187E+02 -.126E+02 0.173E+03   0.425E+01 0.936E+00 -.202E+02
   0.127E+01 -.161E+02 0.152E+03   0.408E+01 0.174E+02 -.177E+03   -.433E+01 -.103E+01 0.203E+02
   -.878E+01 -.929E+01 0.145E+03   0.136E+02 0.107E+02 -.170E+03   -.387E+01 -.110E+01 0.202E+02
   -.131E+02 -.293E+01 0.149E+03   0.186E+02 0.299E+01 -.174E+03   -.449E+01 -.403E-01 0.204E+02
   -.134E+02 -.891E+01 0.150E+03   0.189E+02 0.936E+01 -.175E+03   -.443E+01 -.355E+00 0.204E+02
   -.249E+02 -.208E+02 0.151E+03   0.287E+02 0.223E+02 -.176E+03   -.305E+01 -.123E+01 0.202E+02
   -.121E+02 -.872E+01 0.144E+03   0.172E+02 0.102E+02 -.169E+03   -.413E+01 -.116E+01 0.202E+02
   -.117E+02 -.599E+01 0.148E+03   0.166E+02 0.625E+01 -.173E+03   -.394E+01 -.218E+00 0.201E+02
   -.128E+02 -.913E+01 0.147E+03   0.180E+02 0.906E+01 -.172E+03   -.416E+01 0.393E-01 0.203E+02
   -.106E+03 0.390E+02 -.554E+01   0.126E+03 -.454E+02 0.894E+01   -.161E+02 0.521E+01 -.273E+01
   -.106E+03 0.403E+02 -.925E+01   0.126E+03 -.469E+02 0.127E+02   -.162E+02 0.535E+01 -.279E+01
   -.662E+02 0.123E+03 0.441E+02   0.869E+02 -.131E+03 -.412E+02   -.169E+02 0.622E+01 -.242E+01
   -.109E+03 0.437E+02 -.625E+01   0.129E+03 -.506E+02 0.980E+01   -.161E+02 0.561E+01 -.286E+01
   -.108E+03 0.420E+02 -.443E+01   0.128E+03 -.485E+02 0.777E+01   -.163E+02 0.528E+01 -.270E+01
   -.108E+03 0.428E+02 -.842E+01   0.128E+03 -.494E+02 0.118E+02   -.163E+02 0.537E+01 -.276E+01
   -.109E+03 0.452E+02 -.465E+01   0.130E+03 -.522E+02 0.804E+01   -.167E+02 0.568E+01 -.275E+01
   -.107E+03 0.427E+02 -.605E+01   0.128E+03 -.489E+02 0.888E+01   -.164E+02 0.505E+01 -.231E+01
   0.116E+03 -.465E+02 0.218E+02   -.137E+03 0.521E+02 -.248E+02   0.171E+02 -.461E+01 0.239E+01
   0.109E+03 -.356E+02 0.353E+01   -.129E+03 0.417E+02 -.714E+01   0.162E+02 -.501E+01 0.292E+01
   0.108E+03 -.401E+02 0.699E+01   -.128E+03 0.466E+02 -.101E+02   0.163E+02 -.530E+01 0.253E+01
   0.108E+03 -.429E+02 0.553E+01   -.128E+03 0.493E+02 -.910E+01   0.163E+02 -.514E+01 0.288E+01
   0.106E+03 -.455E+02 0.889E+01   -.126E+03 0.521E+02 -.122E+02   0.164E+02 -.542E+01 0.270E+01
   0.105E+03 -.395E+02 0.826E+00   -.124E+03 0.462E+02 -.377E+01   0.160E+02 -.547E+01 0.237E+01
   0.107E+03 -.409E+02 0.568E+01   -.127E+03 0.475E+02 -.895E+01   0.163E+02 -.529E+01 0.264E+01
   0.106E+03 -.469E+02 0.508E+01   -.126E+03 0.536E+02 -.860E+01   0.162E+02 -.546E+01 0.284E+01
   -.677E+02 -.578E+02 0.739E+02   0.818E+02 0.639E+02 -.875E+02   -.114E+02 -.489E+01 0.110E+02
   -.729E+02 -.478E+02 0.731E+02   0.869E+02 0.544E+02 -.866E+02   -.113E+02 -.531E+01 0.109E+02
   -.721E+02 -.342E+02 0.717E+02   0.858E+02 0.416E+02 -.855E+02   -.111E+02 -.594E+01 0.112E+02
   -.749E+02 -.489E+02 0.794E+02   0.883E+02 0.559E+02 -.930E+02   -.109E+02 -.566E+01 0.110E+02
   -.763E+02 -.519E+02 0.741E+02   0.901E+02 0.582E+02 -.873E+02   -.112E+02 -.510E+01 0.107E+02
   -.752E+02 -.462E+02 0.740E+02   0.892E+02 0.526E+02 -.877E+02   -.113E+02 -.524E+01 0.111E+02
   -.733E+02 -.448E+02 0.732E+02   0.870E+02 0.515E+02 -.865E+02   -.111E+02 -.549E+01 0.107E+02
   -.740E+02 -.495E+02 0.761E+02   0.882E+02 0.565E+02 -.893E+02   -.114E+02 -.564E+01 0.107E+02
   0.765E+02 0.462E+02 -.734E+02   -.906E+02 -.528E+02 0.871E+02   0.114E+02 0.535E+01 -.110E+02
   0.889E+02 0.481E+02 -.767E+02   -.103E+03 -.552E+02 0.888E+02   0.110E+02 0.572E+01 -.987E+01
   0.732E+02 0.513E+02 -.723E+02   -.872E+02 -.580E+02 0.858E+02   0.113E+02 0.545E+01 -.109E+02
   0.731E+02 0.497E+02 -.747E+02   -.871E+02 -.565E+02 0.881E+02   0.113E+02 0.556E+01 -.109E+02
   0.727E+02 0.470E+02 -.751E+02   -.863E+02 -.539E+02 0.886E+02   0.110E+02 0.557E+01 -.109E+02
   0.618E+02 0.450E+02 -.813E+02   -.761E+02 -.515E+02 0.953E+02   0.116E+02 0.528E+01 -.114E+02
   0.737E+02 0.481E+02 -.743E+02   -.876E+02 -.545E+02 0.879E+02   0.113E+02 0.525E+01 -.110E+02
   0.744E+02 0.471E+02 -.755E+02   -.883E+02 -.536E+02 0.890E+02   0.113E+02 0.530E+01 -.110E+02
   -.290E+02 -.221E+02 -.111E+02   0.294E+02 0.215E+02 0.118E+02   -.143E+00 0.675E+00 -.477E+00
 -----------------------------------------------------------------------------------------------
   -.826E+00 -.101E+01 0.160E+01   0.316E-12 0.117E-12 -.712E-12   0.992E+00 0.664E+00 -.109E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59896      2.66838      4.97210        -0.003311      0.105949      0.035216
      1.61347     -1.00417     11.87626        -0.002877      0.012380      0.018740
      1.81942     10.14998      4.96742         0.063227     -0.078754     -0.043143
     -0.18318      6.50474     11.86923        -0.055782     -0.030082      0.002765
     10.92862      2.64543      4.98048        -0.002879      0.012936      0.015962
      8.94795     -0.99507     11.85745        -0.006319      0.066232      0.019251
      9.12774     10.14474      4.98572        -0.039262     -0.026518      0.002656
      7.14712      6.50692     11.84104         0.082733     -0.081542     -0.016852
     -0.06332      1.22913      1.89426        -0.008119      0.018315      0.043552
     -2.03806     -2.43875      8.79359         0.012904      0.011684      0.009803
     -1.87504      8.72291      1.88628         0.006936     -0.042719     -0.036837
     -3.84951      5.09024      8.78427        -0.002257     -0.008650     -0.002942
      7.26400      1.22326      1.91198         0.019937      0.014792      0.008396
      5.29223     -2.41845      8.78969        -0.002103      0.035439      0.066849
      5.46844      8.73932      1.89551         0.001378     -0.013944     -0.011438
      3.47104      5.07607      8.78304         0.018546     -0.103129     -0.046451
      1.86311     -5.25186     12.33815        -0.036482      0.001126     -0.036254
      2.03427      5.94505      5.46816        -0.008179      0.014955      0.002392
      0.05570      2.29402     12.33881        -0.024584      0.000879     -0.034682
     11.19240     -1.59424      5.45729        -0.021646     -0.006605     -0.011250
      9.19057     -5.22620     12.35182         0.074296      0.231805     -0.050577
      9.36146      5.93451      5.46045        -0.014635      0.003843     -0.007573
      7.38144      2.28181     12.34216         0.002782      0.008420     -0.029311
     -0.29897      5.45199      1.42031         0.010590     -0.010041      0.002463
     -2.28053      1.81289      8.29711         0.015128     -0.000984      0.036206
     -2.12113     12.96102      1.39500        -0.009551     -0.008012     -0.013589
     -4.09353      9.29639      8.30240         0.005471      0.007487      0.031750
      7.02032      5.44562      1.42699         0.012826     -0.005716      0.012740
      5.04169      1.78660      8.30706         0.009784      0.009117      0.010197
      5.22798     12.96311      1.41739         0.008822      0.012909      0.027782
      3.22458      9.33694      8.26924         0.080718      0.201938     -0.011751
      3.83048      5.40659      1.16570         0.031831      0.040770      0.003724
      1.83721      1.76428      8.06546         0.047479      0.034073      0.025572
      2.02968     12.90378      1.17307         0.054711      0.007399     -0.018494
      0.02555      9.28849      8.02966         0.011464      0.052538      0.059062
     11.15495      5.39468      1.17414         0.019697      0.054836      0.008515
      9.18637      1.74628      8.06198         0.005488      0.064521      0.048396
      9.34789     12.91352      1.16508        -0.013625      0.050451      0.012886
      7.36992      9.24302      8.06045         0.017847      0.070391      0.038930
     -0.28241     -1.51242      5.71881        -0.034903     -0.041628      0.017962
     -2.27327     -5.16537     12.56360         0.010215     -0.067278     -0.049925
     -2.09843      5.98267      5.70677        -0.038300     -0.044295     -0.013368
     -4.07383      2.33974     12.58334        -0.065356     -0.070073     -0.071067
      7.11772     -1.53386      5.71442        -0.052108     -0.046004      0.017073
      5.04512     -5.17687     12.59410        -0.049559     -0.012182     -0.026065
      5.22814      5.98580      5.71422        -0.009801     -0.030254     -0.000347
      3.24833      2.34131     12.58375        -0.015061     -0.070871     -0.046716
      3.77486      2.43821      1.04594         0.092064     -0.019557     -0.039041
      1.74628     -1.21661      8.03161         0.049827     -0.054030     -0.003350
      1.97433      9.92906      1.07410         0.074296     -0.036913     -0.034649
     -0.02304      6.29895      7.95560         0.039288     -0.021569      0.008644
     11.09952      2.40738      1.08490         0.047003     -0.029335     -0.026137
      9.17242     -1.23089      7.96556         0.030082     -0.070943      0.029793
      9.29985      9.92711      1.07465         0.090514     -0.042222     -0.049704
      7.31576      6.26767      7.95600         0.047506     -0.015423     -0.003080
     -0.23123      1.46330      5.80769        -0.070324      0.030578      0.053334
     -2.22215     -2.18423     12.67708        -0.048382      0.023537     -0.029453
     -2.05943      8.95661      5.80152        -0.063157      0.043868      0.056641
     -4.02511      5.31558     12.68241        -0.025837      0.031346     -0.060014
      7.09102      1.45126      5.81734        -0.076110      0.024289      0.044904
      5.10028     -2.19819     12.69107        -0.030485      0.031889     -0.006691
      5.29396      8.97153      5.80029        -0.060731      0.029715      0.077881
      3.29727      5.31807     12.67989        -0.045913      0.012224      0.014829
      3.62711     -0.18404      2.67348        -0.016149     -0.040634      0.050700
      1.63188     -3.85187      9.63092        -0.065051     -0.022142      0.024044
      1.83296      7.32072      2.74143        -0.042664     -0.010319      0.040353
     -0.15452      3.69456      9.62382        -0.048717     -0.008710      0.017486
     10.95810     -0.20533      2.74422        -0.069710     -0.010983      0.043223
      8.98985     -3.84594      9.61026        -0.179084     -0.096228      0.038469
      9.15628      7.31697      2.74317        -0.055853     -0.025948      0.039239
      7.17426      3.65741      9.62529        -0.033155      0.013280      0.033942
     -0.09317      4.06928      4.14037         0.043140      0.027080     -0.037709
     -2.07622      0.42511     11.01135         0.043518      0.009275     -0.033759
     -1.95239     11.55382      4.11091         0.058784      0.046158      0.006470
     -3.88005      7.92662     11.01742         0.059575      0.029144     -0.048364
      7.22443      4.06262      4.14613         0.063987      0.021534     -0.024330
      5.24785      0.41246     11.02504         0.059769     -0.016257     -0.013387
      5.48874     11.57387      4.12413         0.043581      0.007726      0.005037
      3.42157      7.92758     11.02098        -0.091605      0.020402     -0.006445
     -1.79587     -1.98147      5.84134         0.071377      0.013168     -0.004890
     -3.80274     -5.61743     12.70145         0.098884     -0.031197      0.003728
     -3.62407      5.54073      5.84227         0.055328      0.013693      0.002331
     -5.60143      1.89707     12.72100         0.074207      0.006631      0.005378
      5.59994     -2.03915      5.86964         0.057197      0.075810     -0.006826
      3.52849     -5.64350     12.72526         0.047706     -0.010170     -0.006947
      3.69953      5.54962      5.85591         0.007018     -0.002913      0.012656
      1.72174      1.90105     12.71803         0.053107      0.015027      0.004002
      5.35813      5.84565      1.03432        -0.063202     -0.017310     -0.003609
      3.37292      2.16998      7.92809        -0.045461      0.006706     -0.011852
      3.55592     13.34736      1.04857        -0.055030     -0.002973     -0.005188
      1.56335      9.71439      7.89795        -0.093903     -0.034798      0.020735
     12.68200      5.83548      1.03964        -0.008233     -0.008805     -0.010295
     10.70535      2.20769      7.91176        -0.046215     -0.007008     -0.004056
     10.87161     13.36619      1.01996        -0.023499      0.007032     -0.011489
      8.89211      9.69466      7.92885        -0.043434     -0.009237     -0.005258
      3.89943      1.37237      2.27431        -0.021199     -0.017694      0.028954
      1.83338     -2.26202      9.26222         0.034807      0.045975     -0.037021
      2.09703      8.88722      2.31448        -0.003389      0.003008      0.002054
      0.09771      5.26758      9.20685         0.006981      0.046526     -0.016600
     11.22507      1.36179      2.31782         0.010183      0.020192     -0.019438
      9.27528     -2.29139      9.20131         0.010604      0.124880     -0.071712
      9.41839      8.88328      2.31409         0.004222      0.039590     -0.015960
      7.44214      5.22040      9.19071        -0.002395      0.043210     -0.007327
     -0.34560      2.50069      4.56468        -0.001263     -0.010112      0.000362
     -2.34543     -1.14016     11.43892         0.001884     -0.059198      0.034716
     -2.20704     10.00397      4.55450         0.071450      0.018131      0.034240
     -4.16158      6.37020     11.45447        -0.009983     -0.080113      0.048999
      6.96511      2.49564      4.57898        -0.007608     -0.042355      0.016832
      4.97637     -1.15288     11.45431        -0.001259     -0.017142      0.000645
      5.19095     10.01801      4.56361        -0.014292     -0.016891     -0.002756
      3.18402      6.37256     11.43137         0.023426     -0.118475      0.095311
      5.03988      2.35214      0.09526        -0.093544     -0.028269      0.123031
      3.05574     -1.32528      7.11482        -0.061741     -0.019178      0.050361
      3.23586      9.85982      0.11172        -0.079133      0.031151      0.077440
      1.24195      6.21934      6.99880         0.019608      0.025481      0.017993
     12.35882      2.31424      0.10877        -0.113458     -0.076575      0.055496
     10.42306     -1.33271      6.99793        -0.038608      0.001070      0.018743
     10.56193      9.84344      0.11383        -0.078432      0.024703      0.086410
      8.57079      6.20020      6.98889        -0.036841      0.014007      0.034127
     -1.49251      1.54355      6.76783         0.095678     -0.022553     -0.084479
     -3.47803     -2.11242     13.64565        -0.012631     -0.019858     -0.015001
     -3.31306      9.03485      6.76866         0.095985      0.002369     -0.094452
     -5.28595      5.38208     13.64411         0.005338      0.013863     -0.017392
      5.82211      1.51393      6.77244         0.060956     -0.017110     -0.071521
      3.84666     -2.12554     13.65928         0.031908     -0.026421     -0.028252
      4.02631      9.07047      6.76086         0.091020     -0.034236     -0.114442
      2.03555      5.41651     13.63307         0.013073      0.016916     -0.027972
      4.85914     -1.07922      2.12760         0.033108     -0.036855     -0.022616
      2.87664     -4.66938      8.96298         0.067320     -0.055069     -0.042967
      3.05748      6.44993      2.11394         0.016891     -0.005883     -0.007591
      1.08248      2.84549      8.98577         0.047908     -0.046495     -0.033626
     12.18296     -1.07303      2.11365         0.050816     -0.052287     -0.051814
     10.19418     -4.74689      9.01336         0.118799     -0.095027     -0.065107
     10.38251      6.44339      2.11838         0.038987     -0.040133     -0.034693
      8.40181      2.78002      9.01323         0.058188     -0.062204     -0.053510
     -1.32458      4.93361      4.76430        -0.009018      0.004470      0.006403
     -3.30574      1.29139     11.63482        -0.043031      0.045470      0.041640
     -3.08910     12.47832      4.78123        -0.071384      0.080409      0.022911
     -5.10282      8.81940     11.62267        -0.068434      0.057567      0.064166
      5.99526      4.93196      4.77033        -0.040792      0.038437      0.033017
      4.02329      1.29251     11.63972        -0.045666      0.050705      0.034692
      4.29319     12.48245      4.75373        -0.064531      0.015287      0.029854
      2.22584      8.81155     11.63972        -0.112178      0.104636      0.100554
      3.69231     -0.18989      4.30322         0.000832     -0.102551     -0.103147
      1.74156     -3.92517     11.22181         0.008765      0.003357     -0.004263
      1.91823      7.27355      4.34110         0.016518      0.035737     -0.005729
     -0.06348      3.63277     11.22071         0.010256      0.007425      0.015437
     11.04724     -0.26001      4.34157         0.003366      0.003643     -0.008091
      9.03042     -3.91086     11.21655        -0.031403     -0.111672     -0.054914
      9.24554      7.26991      4.34152         0.002847      0.016667     -0.005870
      7.25202      3.61728     11.22381         0.001096      0.009053      0.016791
     -0.17362      4.11809      2.54121        -0.018585     -0.029750     -0.008087
     -2.15776      0.47549      9.41306         0.000956     -0.002000     -0.004975
     -2.01694     11.62989      2.52415         0.004624      0.010725     -0.013579
     -3.95860      7.96372      9.41877        -0.001782     -0.004774      0.011948
      7.13320      4.10958      2.54774         0.000206     -0.018127     -0.005630
      5.16803      0.45317      9.42583        -0.011971     -0.021451     -0.023438
      5.38758     11.62412      2.52774        -0.006653     -0.000338      0.003375
      3.36792      8.00719      9.41694         0.133908      0.064754      0.083289
      3.66886      3.89575      1.74841        -0.001353      0.004298      0.019849
      1.64349      0.26543      8.67724         0.029542      0.030232     -0.010873
      1.86047     11.40215      1.76532        -0.006904     -0.018599     -0.000797
     -0.13615      7.78488      8.62005         0.011382     -0.029778      0.009614
     11.00390      3.88093      1.75542         0.002403      0.014199     -0.005172
      9.06558      0.23411      8.65283        -0.012198      0.026166      0.000445
      9.20031     11.40658      1.74877        -0.010008     -0.002968     -0.000409
      7.20550      7.73902      8.64946        -0.014861     -0.025069      0.013871
     -0.11852     -0.01337      5.12560         0.003482      0.043850     -0.004925
     -2.12750     -3.65696     11.98230         0.000420      0.022971      0.009623
     -1.93717      7.49175      5.11648         0.001293      0.001323     -0.000749
     -3.90980      3.84761     11.99690         0.006066      0.006456      0.003435
      7.19726     -0.02440      5.13107         0.007699      0.038617     -0.017242
      5.20452     -3.67515     12.00543         0.004777      0.032329     -0.008504
      5.38498      7.49595      5.13057         0.007155     -0.022939     -0.013526
      3.40406      3.85283     11.99461         0.007159     -0.037278     -0.018645
      1.31218      4.53935      4.73289        -0.009510     -0.031944      0.007706
     -0.66949      0.88889     11.60386        -0.002966     -0.006680     -0.001497
     -0.49031     11.97882      4.68837        -0.073798      0.053736     -0.009211
     -2.46940      8.37841     11.61298        -0.014673     -0.015174      0.000570
      8.63443      4.52838      4.72911        -0.023864     -0.024871     -0.010327
      6.65890      0.87244     11.61110        -0.020884     -0.025781     -0.010702
      6.90282     12.01923      4.71554        -0.042906     -0.005530     -0.014943
      4.85310      8.40042     11.58385        -0.041715     -0.008642     -0.039131
      2.21639     -0.66932      2.13145        -0.019990     -0.023753     -0.007654
      0.23432     -4.33442      9.03418         0.032482      0.020329      0.011508
      0.42217      6.85539      2.15876         0.014829      0.047813     -0.000984
     -1.55663      3.22051      9.03043         0.012287      0.014200      0.005026
      9.54770     -0.66396      2.15475         0.016216      0.003907     -0.010429
      7.56723     -4.30486      9.02874         0.026403     -0.060557      0.000782
      7.74621      6.85102      2.16047         0.017720      0.019928      0.002370
      5.76628      3.19579      9.03294        -0.005110      0.007423     -0.006345
      1.16888      1.76196      6.58041        -0.004771     -0.005155     -0.026612
     -0.82121     -1.88000     13.44354         0.014351     -0.018782      0.011544
     -0.65799      9.30960      6.54996         0.007691      0.003291     -0.013058
     -2.63096      5.63526     13.45843         0.023555      0.018605      0.030024
      8.48845      1.75191      6.58930        -0.016579     -0.009704     -0.016369
      6.50511     -1.89469     13.45217         0.001251     -0.011391      0.007206
      6.68266      9.27456      6.58686        -0.004450     -0.004426     -0.036112
      4.69350      5.64310     13.44183         0.027912      0.034042      0.020830
      2.37414      2.11984      0.28610         0.006557     -0.027093      0.033056
      0.39574     -1.53540      7.19772        -0.038416     -0.004163     -0.022011
      0.57590      9.62026      0.30493         0.021194      0.014225      0.037377
     -1.41478      5.97416      7.18480        -0.011102      0.010050     -0.002913
      9.70762      2.09429      0.30676         0.017371     -0.026086     -0.001472
      7.77719     -1.54376      7.19780        -0.028005     -0.006778     -0.030671
      7.89959      9.62635      0.30446         0.006282      0.015719     -0.000050
      5.91182      5.96550      7.19336        -0.019911      0.004021     -0.015061
      3.85352     -1.57934      5.49023        -0.008786     -0.003597     -0.031771
 -----------------------------------------------------------------------------------
    total drift:                               -0.050897     -0.082455     -0.020526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.13275481 eV

  energy  without entropy=    -2095.10454533  energy(sigma->0) =    -2095.11865007

 d Force = 0.1651541E-01[ 0.594E-02, 0.271E-01]  d Energy = 0.1753907E-01-0.102E-02
 d Force =-0.9599953E-01[-0.133E+00,-0.593E-01]  d Ewald  =-0.9606137E-01 0.618E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9417: real time      2.9543


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.521E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7388
 eigenvalue spectrum of G is  1.7539  0.2099  0.2526


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0974
    FEWALD:  cpu time      0.0123: real time      0.0123
    ORTHCH:  cpu time      0.7292: real time      0.7330
    POTLOK:  cpu time      2.9348: real time      2.9471
    EDDIAG:  cpu time     83.4189: real time     83.8839
    CHARGE:  cpu time      0.2537: real time      0.2549
 writing wavefunctions
     LOOP+:  cpu time   4352.7981: real time   4387.3405


--------------------------------------- Ionic step        8  -------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      1.9688: real time      1.9938
    SETDIJ:  cpu time      2.6902: real time      2.7032
    TRIAL :  cpu time     85.9103: real time     86.4870
    CORREC:  cpu time     86.7384: real time     87.2830
    CHARGE:  cpu time      0.2555: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    177.5759: real time    178.7366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1122630E+00  (-0.9937866E-01)
 number of electron    1124.0000000 magnetization       4.9999985
 augmentation part      141.9842728 magnetization       3.5795609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27106.60035291
  -exchange      EXHF   =      4799.74758404
  -V(xc)+E(xc)   XCENC  =      1966.94183526
  PAW double counting   =    318694.42913082  -317816.86904295
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10855.07853383
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.02049099 eV

  energy without entropy =    -2094.99228152  energy(sigma->0) =    -2095.00638625
  exchange ACFDT corr.  =        -0.52276405  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2470: real time      0.2485
    SETDIJ:  cpu time      2.6948: real time      2.7071
    TRIAL :  cpu time     89.9120: real time     90.4847
    CORREC:  cpu time     86.7872: real time     87.3391
    CHARGE:  cpu time      0.2555: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    179.9079: real time    181.0546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9937745E-01  (-0.1825033E-01)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9810178 magnetization       3.5789183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27109.38723114
  -exchange      EXHF   =      4799.82987695
  -V(xc)+E(xc)   XCENC  =      1966.98834338
  PAW double counting   =    318812.45800653  -317934.94060874
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10852.47714400
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.11986845 eV

  energy without entropy =    -2095.09165897  energy(sigma->0) =    -2095.10576371
  exchange ACFDT corr.  =        -0.52171142  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2467
    SETDIJ:  cpu time      2.6942: real time      2.7066
    TRIAL :  cpu time     85.8306: real time     86.3758
    CORREC:  cpu time     87.7701: real time     88.3694
    CHARGE:  cpu time      0.2546: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time    176.7953: real time    177.9690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825016E-01  (-0.3040136E-02)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9822701 magnetization       3.5789054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.61789696
  -exchange      EXHF   =      4799.78579495
  -V(xc)+E(xc)   XCENC  =      1966.95907049
  PAW double counting   =    318794.35470729  -317916.79480293
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23388003
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13811861 eV

  energy without entropy =    -2095.10990913  energy(sigma->0) =    -2095.12401387
  exchange ACFDT corr.  =        -0.52398987  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      4.4730: real time      4.4962
    SETDIJ:  cpu time      3.1560: real time      3.1727
    TRIAL :  cpu time    101.3287: real time    101.9984
    CORREC:  cpu time     87.5624: real time     88.0499
    CHARGE:  cpu time      0.2636: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    196.7855: real time    197.9957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040192E-02  (-0.6362452E-03)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9830968 magnetization       3.5787822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.61923651
  -exchange      EXHF   =      4799.80108944
  -V(xc)+E(xc)   XCENC  =      1966.96350351
  PAW double counting   =    318794.86571678  -317917.30722830
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25389231
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14115881 eV

  energy without entropy =    -2095.11294933  energy(sigma->0) =    -2095.12705407
  exchange ACFDT corr.  =        -0.52423360  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2468: real time      0.2481
    SETDIJ:  cpu time      2.6994: real time      2.7100
    TRIAL :  cpu time     92.2801: real time     92.7738
    CORREC:  cpu time     86.9734: real time     87.4915
    CHARGE:  cpu time      0.2557: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    182.4565: real time    183.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6361830E-03  (-0.2247622E-03)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832420 magnetization       3.5786730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.73525793
  -exchange      EXHF   =      4799.81618389
  -V(xc)+E(xc)   XCENC  =      1966.96907353
  PAW double counting   =    318822.37843384  -317944.81769750
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.16141940
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14179499 eV

  energy without entropy =    -2095.11358551  energy(sigma->0) =    -2095.12769025
  exchange ACFDT corr.  =        -0.52486512  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2476
    SETDIJ:  cpu time      2.6994: real time      2.7101
    TRIAL :  cpu time     85.9242: real time     86.4112
    CORREC:  cpu time     87.1782: real time     87.6377
    CHARGE:  cpu time      0.2555: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    176.3047: real time    177.2770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2246921E-03  (-0.1166735E-03)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832166 magnetization       3.5786157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.73081879
  -exchange      EXHF   =      4799.81869898
  -V(xc)+E(xc)   XCENC  =      1966.96896205
  PAW double counting   =    318849.06071367  -317971.49747320
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17099097
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14201968 eV

  energy without entropy =    -2095.11381020  energy(sigma->0) =    -2095.12791494
  exchange ACFDT corr.  =        -0.52557807  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2453
    SETDIJ:  cpu time      2.7002: real time      2.7115
    TRIAL :  cpu time     86.0513: real time     86.5098
    CORREC:  cpu time     87.1083: real time     87.6102
    CHARGE:  cpu time      0.2606: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    176.3756: real time    177.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166982E-03  (-0.8103196E-04)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9833243 magnetization       3.5785440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.67649237
  -exchange      EXHF   =      4799.81657637
  -V(xc)+E(xc)   XCENC  =      1966.96683366
  PAW double counting   =    318864.24468820  -317986.68158855
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22104227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14213638 eV

  energy without entropy =    -2095.11392690  energy(sigma->0) =    -2095.12803164
  exchange ACFDT corr.  =        -0.52637136  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2480
    SETDIJ:  cpu time      2.6968: real time      2.7074
    TRIAL :  cpu time     86.0716: real time     86.5546
    CORREC:  cpu time     88.7786: real time     89.2424
    CHARGE:  cpu time      0.2564: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    178.0620: real time    179.0243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8108035E-04  (-0.6020192E-04)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9834668 magnetization       3.5784567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.66400181
  -exchange      EXHF   =      4799.81828606
  -V(xc)+E(xc)   XCENC  =      1966.96661020
  PAW double counting   =    318861.23496973  -317983.67192770
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23504252
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14221746 eV

  energy without entropy =    -2095.11400798  energy(sigma->0) =    -2095.12811272
  exchange ACFDT corr.  =        -0.52746519  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2471
    SETDIJ:  cpu time      2.6992: real time      2.7100
    TRIAL :  cpu time     91.1040: real time     91.6339
    CORREC:  cpu time     86.9987: real time     87.4643
    CHARGE:  cpu time      0.2511: real time      0.2523
    --------------------------------------------
      LOOP:  cpu time    181.3099: real time    182.3206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6021599E-04  (-0.4757723E-04)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9835294 magnetization       3.5784014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.66680347
  -exchange      EXHF   =      4799.82067024
  -V(xc)+E(xc)   XCENC  =      1966.96692173
  PAW double counting   =    318848.14023015  -317970.57720610
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23497881
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14227768 eV

  energy without entropy =    -2095.11406820  energy(sigma->0) =    -2095.12817294
  exchange ACFDT corr.  =        -0.52873243  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2460
    SETDIJ:  cpu time      2.6975: real time      2.7086
    TRIAL :  cpu time     99.1273: real time     99.7208
    CORREC:  cpu time     87.1187: real time     87.6097
    CHARGE:  cpu time      0.2659: real time      0.2672
    --------------------------------------------
      LOOP:  cpu time    189.4550: real time    190.5657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4757617E-04  (-0.3872319E-04)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9834710 magnetization       3.5783787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.66459902
  -exchange      EXHF   =      4799.82166789
  -V(xc)+E(xc)   XCENC  =      1966.96682478
  PAW double counting   =    318836.69266605  -317959.13061994
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23715359
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14232525 eV

  energy without entropy =    -2095.11411577  energy(sigma->0) =    -2095.12822051
  exchange ACFDT corr.  =        -0.53007039  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2460
    SETDIJ:  cpu time      2.9910: real time      3.0038
    TRIAL :  cpu time     93.3519: real time     93.8582
    CORREC:  cpu time     86.8993: real time     87.3582
    CHARGE:  cpu time      0.2548: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    183.7577: real time    184.7409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3871171E-04  (-0.2834325E-04)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9833578 magnetization       3.5783591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.65889378
  -exchange      EXHF   =      4799.82210147
  -V(xc)+E(xc)   XCENC  =      1966.96659460
  PAW double counting   =    318831.96026689  -317954.39881841
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24250331
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14236396 eV

  energy without entropy =    -2095.11415448  energy(sigma->0) =    -2095.12825922
  exchange ACFDT corr.  =        -0.53143997  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2470
    SETDIJ:  cpu time      2.6941: real time      2.7047
    TRIAL :  cpu time     88.3528: real time     88.8331
    CORREC:  cpu time     86.7933: real time     87.2580
    CHARGE:  cpu time      0.2508: real time      0.2520
    --------------------------------------------
      LOOP:  cpu time    178.3377: real time    179.3037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2833526E-04  (-0.1687015E-04)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9833100 magnetization       3.5783447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.66005225
  -exchange      EXHF   =      4799.82314411
  -V(xc)+E(xc)   XCENC  =      1966.96671832
  PAW double counting   =    318830.98885611  -317953.42687919
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24306798
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14239230 eV

  energy without entropy =    -2095.11418282  energy(sigma->0) =    -2095.12828756
  exchange ACFDT corr.  =        -0.53264722  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2462: real time      0.2478
    SETDIJ:  cpu time      2.6998: real time      2.7107
    TRIAL :  cpu time     85.7644: real time     86.2241
    CORREC:  cpu time     88.8001: real time     89.2757
    CHARGE:  cpu time      0.2575: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    177.7692: real time    178.7203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1687278E-04  (-0.8697062E-05)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832995 magnetization       3.5783377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.66625410
  -exchange      EXHF   =      4799.82420509
  -V(xc)+E(xc)   XCENC  =      1966.96698293
  PAW double counting   =    318829.92380900  -317952.36156360
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23847708
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14240917 eV

  energy without entropy =    -2095.11419969  energy(sigma->0) =    -2095.12830443
  exchange ACFDT corr.  =        -0.53344328  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2470: real time      0.2485
    SETDIJ:  cpu time      2.6873: real time      2.6992
    TRIAL :  cpu time     85.8660: real time     86.3507
    CORREC:  cpu time     86.9987: real time     87.4557
    CHARGE:  cpu time      0.2643: real time      0.2656
    --------------------------------------------
      LOOP:  cpu time    176.0642: real time    177.0335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8706289E-05  (-0.4419123E-05)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832940 magnetization       3.5783304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.67256315
  -exchange      EXHF   =      4799.82488641
  -V(xc)+E(xc)   XCENC  =      1966.96718726
  PAW double counting   =    318829.29286749  -317951.73060597
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23307849
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14241788 eV

  energy without entropy =    -2095.11420840  energy(sigma->0) =    -2095.12831314
  exchange ACFDT corr.  =        -0.53386762  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2476: real time      0.2489
    SETDIJ:  cpu time      2.6947: real time      2.7054
    TRIAL :  cpu time     86.3383: real time     86.8201
    CORREC:  cpu time     86.8123: real time     87.2621
    CHARGE:  cpu time      0.2513: real time      0.2528
    --------------------------------------------
      LOOP:  cpu time    176.3452: real time    177.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4425141E-05  (-0.2206864E-05)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832873 magnetization       3.5783260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.67765279
  -exchange      EXHF   =      4799.82532628
  -V(xc)+E(xc)   XCENC  =      1966.96734192
  PAW double counting   =    318829.69613201  -317952.13372442
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22873389
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14242230 eV

  energy without entropy =    -2095.11421282  energy(sigma->0) =    -2095.12831756
  exchange ACFDT corr.  =        -0.53407467  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2467
    SETDIJ:  cpu time      2.6944: real time      2.7059
    TRIAL :  cpu time     85.9745: real time     86.4364
    CORREC:  cpu time     86.8136: real time     87.2688
    CHARGE:  cpu time      0.2568: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    175.9855: real time    176.9296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2209349E-05  (-0.1276396E-05)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832877 magnetization       3.5783248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.67901600
  -exchange      EXHF   =      4799.82540863
  -V(xc)+E(xc)   XCENC  =      1966.96736579
  PAW double counting   =    318830.77640881  -317953.21385975
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22762057
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14242451 eV

  energy without entropy =    -2095.11421503  energy(sigma->0) =    -2095.12831977
  exchange ACFDT corr.  =        -0.53415610  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2457: real time      0.2469
    SETDIJ:  cpu time      2.6978: real time      2.7087
    TRIAL :  cpu time     85.9212: real time     86.3704
    CORREC:  cpu time     86.7665: real time     87.2714
    CHARGE:  cpu time      0.2564: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    175.8886: real time    176.8655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275748E-05  (-0.8305829E-06)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9832981 magnetization       3.5783256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.67816253
  -exchange      EXHF   =      4799.82527545
  -V(xc)+E(xc)   XCENC  =      1966.96730966
  PAW double counting   =    318832.17081884  -317954.60827312
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22828268
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14242579 eV

  energy without entropy =    -2095.11421631  energy(sigma->0) =    -2095.12832105
  exchange ACFDT corr.  =        -0.53417373  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2457: real time      0.2473
    SETDIJ:  cpu time      2.6943: real time      2.7075
    TRIAL :  cpu time     87.4139: real time     87.9663
    CORREC:  cpu time     86.8273: real time     87.3710
    EDDIAG:  cpu time     83.3970: real time     83.9184
    CHARGE:  cpu time      0.2566: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    260.8463: real time    262.4834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8296056E-06  (-0.6050792E-06)
 number of electron    1124.0000001 magnetization       4.9999985
 augmentation part      141.9833112 magnetization       3.5783271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.34062103
  -Hartree energ DENC   =    -27108.67808281
  -exchange      EXHF   =      4799.82524032
  -V(xc)+E(xc)   XCENC  =      1966.96730215
  PAW double counting   =    318833.79591488  -317956.23341751
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22825529
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14242662 eV

  energy without entropy =    -2095.11421714  energy(sigma->0) =    -2095.12832188
  exchange ACFDT corr.  =        -0.53415299  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7658


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2703       2  -5.0885       3  -5.2878       4  -5.1886       5  -5.1184
       6  -5.1759       7  -5.1423       8  -5.2860       9  -5.2548      10  -5.1637
      11  -5.1626      12  -5.0819      13  -5.2135      14  -5.2464      15  -5.0923
      16  -5.2714      17 -70.7463      18 -70.7291      19 -70.6889      20 -70.7544
      21 -71.2146      22 -70.6788      23 -70.6784      24 -70.7143      25 -70.6855
      26 -70.8940      27 -70.7528      28 -70.6916      29 -70.7158      30 -70.7983
      31 -71.1526      32 -81.9553      33 -82.0126      34 -82.0766      35 -82.1311
      36 -81.9856      37 -81.9554      38 -82.0320      39 -82.0241      40 -82.1007
      41 -82.0854      42 -81.9614      43 -81.9169      44 -82.0910      45 -82.1639
      46 -81.9634      47 -81.9636      48 -82.0649      49 -82.1524      50 -81.9405
      51 -81.9983      52 -82.1398      53 -82.0268      54 -81.9381      55 -81.9456
      56 -81.9699      57 -81.9650      58 -82.1108      59 -81.9821      60 -81.9914
      61 -81.9741      62 -82.0365      63 -82.1371      64 -82.0541      65 -81.6776
      66 -81.5956      67 -81.6161      68 -81.6695      69 -81.9062      70 -81.5888
      71 -81.5944      72 -81.6091      73 -81.5633      74 -82.0974      75 -81.6581
      76 -81.6026      77 -81.6008      78 -81.6654      79 -82.2976      80 -63.4757
      81 -63.6512      82 -63.3700      83 -63.3561      84 -63.8625      85 -63.5450
      86 -63.4014      87 -63.3671      88 -63.3762      89 -63.4193      90 -63.4808
      91 -63.6672      92 -63.4012      93 -63.3656      94 -63.5009      95 -63.4392
      96 -64.5362      97 -64.3473      98 -64.2035      99 -64.2410     100 -64.3159
     101 -64.4257     102 -64.2004     103 -64.2126     104 -64.2247     105 -64.1963
     106 -64.6009     107 -64.2486     108 -64.2294     109 -64.2229     110 -64.2811
     111 -64.6895     112 -63.3987     113 -63.9161     114 -63.2821     115 -63.3490
     116 -63.7234     117 -63.3707     118 -63.2769     119 -63.2858     120 -63.3034
     121 -63.3170     122 -63.4063     123 -63.3779     124 -63.3374     125 -63.2967
     126 -63.5080     127 -63.4248     128 -64.3974     129 -64.2279     130 -64.0934
     131 -64.1396     132 -64.1640     133 -64.2807     134 -64.1077     135 -64.0914
     136 -64.1030     137 -64.0566     138 -64.4567     139 -64.1859     140 -64.1041
     141 -64.0968     142 -64.2123     143 -64.5801     144 -64.3454     145 -63.1207
     146 -63.0802     147 -63.0741     148 -63.1271     149 -63.5756     150 -63.0485
     151 -63.0583     152 -63.0885     153 -63.0358     154 -63.4305     155 -63.1125
     156 -63.0630     157 -63.0755     158 -63.1336     159 -64.1804     160 -64.1585
     161 -64.2638     162 -64.1576     163 -64.2045     164 -64.2137     165 -64.1476
     166 -64.1330     167 -64.1544     168 -64.1961     169 -64.1676     170 -64.1697
     171 -64.0947     172 -64.2168     173 -64.2133     174 -64.1329     175 -64.1908
     176 -63.0812     177 -63.0247     178 -64.4068     179 -63.1292     180 -63.0458
     181 -63.0477     182 -63.1183     183 -64.4375     184 -63.4192     185 -63.1322
     186 -63.0556     187 -63.0546     188 -63.1256     189 -63.4927     190 -63.0372
     191 -63.0658     192 -64.2252     193 -64.1952     194 -64.3374     195 -64.2610
     196 -64.2074     197 -64.2013     198 -64.2519     199 -64.3228     200 -64.3034
     201 -64.3830     202 -64.1572     203 -64.2037     204 -64.3768     205 -64.3028
     206 -64.1756     207 -64.1891     208 -42.7822



 E-fermi :  -1.4902     XC(G=0):  -6.3552     alpha+bet : -9.1563

 Fermi energy:        -1.3317632056

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8204      1.00000
      2     -23.7662      1.00000
      3     -23.7107      1.00000
      4     -23.6983      1.00000
      5     -23.6003      1.00000
      6     -23.5934      1.00000
      7     -23.5483      1.00000
      8     -23.5351      1.00000
      9     -23.4630      1.00000
     10     -23.3891      1.00000
     11     -23.3361      1.00000
     12     -23.2983      1.00000
     13     -23.2781      1.00000
     14     -23.2519      1.00000
     15     -23.2347      1.00000
     16     -23.2126      1.00000
     17     -23.0418      1.00000
     18     -23.0247      1.00000
     19     -23.0110      1.00000
     20     -23.0011      1.00000
     21     -22.9845      1.00000
     22     -22.9761      1.00000
     23     -22.9720      1.00000
     24     -22.9457      1.00000
     25     -22.9431      1.00000
     26     -22.9400      1.00000
     27     -22.9275      1.00000
     28     -22.9107      1.00000
     29     -22.6883      1.00000
     30     -22.6261      1.00000
     31     -22.5706      1.00000
     32     -22.5515      1.00000
     33     -22.4441      1.00000
     34     -22.3992      1.00000
     35     -22.3713      1.00000
     36     -22.3456      1.00000
     37     -22.3373      1.00000
     38     -22.3293      1.00000
     39     -22.3121      1.00000
     40     -22.3058      1.00000
     41     -22.2891      1.00000
     42     -22.2823      1.00000
     43     -22.2601      1.00000
     44     -22.2569      1.00000
     45     -22.0936      1.00000
     46     -21.9774      1.00000
     47     -21.9584      1.00000
     48     -21.8993      1.00000
     49     -21.8789      1.00000
     50     -21.8711      1.00000
     51     -21.8595      1.00000
     52     -21.8457      1.00000
     53     -21.8279      1.00000
     54     -21.8277      1.00000
     55     -21.8169      1.00000
     56     -21.8115      1.00000
     57     -21.8041      1.00000
     58     -21.7887      1.00000
     59     -21.7839      1.00000
     60     -21.7791      1.00000
     61     -21.7773      1.00000
     62     -21.7726      1.00000
     63     -21.7525      1.00000
     64     -21.7503      1.00000
     65     -21.7303      1.00000
     66     -21.7262      1.00000
     67     -21.7103      1.00000
     68     -21.6097      1.00000
     69     -21.6035      1.00000
     70     -21.5461      1.00000
     71     -21.5095      1.00000
     72     -21.4992      1.00000
     73     -21.4654      1.00000
     74     -21.4476      1.00000
     75     -21.4258      1.00000
     76     -21.3965      1.00000
     77     -21.3902      1.00000
     78     -21.3895      1.00000
     79     -21.3610      1.00000
     80     -21.3528      1.00000
     81     -21.3506      1.00000
     82     -21.3205      1.00000
     83     -21.3044      1.00000
     84     -21.2747      1.00000
     85     -21.2685      1.00000
     86     -21.2624      1.00000
     87     -21.2520      1.00000
     88     -21.1803      1.00000
     89     -21.1443      1.00000
     90     -21.0942      1.00000
     91     -21.0781      1.00000
     92     -21.0638      1.00000
     93     -21.0542      1.00000
     94     -21.0412      1.00000
     95     -21.0354      1.00000
     96     -21.0204      1.00000
     97     -21.0075      1.00000
     98     -21.0051      1.00000
     99     -20.9943      1.00000
    100     -20.9805      1.00000
    101     -20.9748      1.00000
    102     -20.9701      1.00000
    103     -20.9657      1.00000
    104     -20.9472      1.00000
    105     -20.9416      1.00000
    106     -20.9247      1.00000
    107     -20.9090      1.00000
    108     -20.9007      1.00000
    109     -20.8923      1.00000
    110     -20.8802      1.00000
    111     -20.8735      1.00000
    112     -20.8638      1.00000
    113     -20.8573      1.00000
    114     -20.8560      1.00000
    115     -20.8162      1.00000
    116     -20.8062      1.00000
    117     -20.7456      1.00000
    118     -20.7392      1.00000
    119     -20.6725      1.00000
    120     -20.6575      1.00000
    121     -20.6435      1.00000
    122     -20.6396      1.00000
    123     -20.5571      1.00000
    124     -20.5510      1.00000
    125     -20.4935      1.00000
    126     -20.4823      1.00000
    127     -20.4695      1.00000
    128     -20.4667      1.00000
    129     -13.5659      1.00000
    130     -13.5655      1.00000
    131     -13.5503      1.00000
    132     -13.5440      1.00000
    133     -13.5398      1.00000
    134     -13.5356      1.00000
    135     -13.5292      1.00000
    136     -13.5270      1.00000
    137     -13.5215      1.00000
    138     -13.5128      1.00000
    139     -13.5056      1.00000
    140     -13.5041      1.00000
    141     -13.4989      1.00000
    142     -13.4977      1.00000
    143     -13.4951      1.00000
    144     -13.4842      1.00000
    145     -13.4764      1.00000
    146     -13.4736      1.00000
    147     -13.4681      1.00000
    148     -13.4588      1.00000
    149     -13.4555      1.00000
    150     -13.4538      1.00000
    151     -13.4462      1.00000
    152     -13.4437      1.00000
    153     -13.4431      1.00000
    154     -13.4301      1.00000
    155     -13.4268      1.00000
    156     -13.4182      1.00000
    157     -13.4133      1.00000
    158     -13.4130      1.00000
    159     -13.3968      1.00000
    160     -13.3965      1.00000
    161     -13.3925      1.00000
    162     -13.3855      1.00000
    163     -13.3725      1.00000
    164     -13.3723      1.00000
    165     -13.3687      1.00000
    166     -13.3671      1.00000
    167     -13.3659      1.00000
    168     -13.3617      1.00000
    169     -13.3523      1.00000
    170     -13.3435      1.00000
    171     -13.3398      1.00000
    172     -13.3354      1.00000
    173     -13.3228      1.00000
    174     -13.3016      1.00000
    175     -13.2920      1.00000
    176     -13.2864      1.00000
    177     -11.5759      1.00000
    178     -11.4738      1.00000
    179     -11.3964      1.00000
    180     -11.3682      1.00000
    181     -10.9673      1.00000
    182     -10.9482      1.00000
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 Fermi energy:        -1.4901519726

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      1.00000
      2     -23.7633      1.00000
      3     -23.7113      1.00000
      4     -23.6923      1.00000
      5     -23.5980      1.00000
      6     -23.5862      1.00000
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    594       8.8644      0.00000
    595       8.8831      0.00000
    596       8.9750      0.00000
    597       9.0136      0.00000
    598       9.0829      0.00000
    599       9.1238      0.00000
    600       9.1272      0.00000
    601       9.1694      0.00000
    602       9.2062      0.00000
    603       9.2353      0.00000
    604       9.2520      0.00000
    605       9.2642      0.00000
    606       9.2722      0.00000
    607       9.2887      0.00000
    608       9.2953      0.00000
    609       9.3340      0.00000
    610       9.3650      0.00000
    611       9.3707      0.00000
    612       9.4040      0.00000
    613       9.4082      0.00000
    614       9.4124      0.00000
    615       9.4204      0.00000
    616       9.4265      0.00000
    617       9.4735      0.00000
    618       9.4950      0.00000
    619       9.4984      0.00000
    620       9.5448      0.00000
    621       9.5895      0.00000
    622       9.6075      0.00000
    623       9.6156      0.00000
    624       9.6444      0.00000
    625       9.6677      0.00000
    626       9.6851      0.00000
    627       9.7080      0.00000
    628       9.7258      0.00000
    629       9.7448      0.00000
    630       9.7569      0.00000
    631       9.7753      0.00000
    632       9.7904      0.00000
    633       9.8004      0.00000
    634       9.8111      0.00000
    635       9.8203      0.00000
    636       9.8232      0.00000
    637       9.8362      0.00000
    638       9.8484      0.00000
    639       9.8822      0.00000
    640       9.9006      0.00000
    641       9.9339      0.00000
    642       9.9425      0.00000
    643       9.9541      0.00000
    644       9.9860      0.00000
    645       9.9923      0.00000
    646      10.0595      0.00000
    647      10.0937      0.00000
    648      10.1091      0.00000
    649      10.1307      0.00000
    650      10.1406      0.00000
    651      10.1807      0.00000
    652      10.2027      0.00000
    653      10.2187      0.00000
    654      10.2384      0.00000
    655      10.2606      0.00000
    656      10.2656      0.00000
    657      10.3195      0.00000
    658      10.3273      0.00000
    659      10.3332      0.00000
    660      10.3420      0.00000
    661      10.3626      0.00000
    662      10.3713      0.00000
    663      10.3890      0.00000
    664      10.3956      0.00000
    665      10.4203      0.00000
    666      10.4346      0.00000
    667      10.5096      0.00000
    668      10.5281      0.00000
    669      10.5395      0.00000
    670      10.5640      0.00000
    671      10.5706      0.00000
    672      10.5726      0.00000
    673      10.5803      0.00000
    674      10.5993      0.00000
    675      10.6098      0.00000
    676      10.6221      0.00000
    677      10.6542      0.00000
    678      10.6818      0.00000
    679      10.6926      0.00000
    680      10.7035      0.00000
    681      10.7128      0.00000
    682      10.7179      0.00000
    683      10.7557      0.00000
    684      10.7712      0.00000
    685      10.8201      0.00000
    686      10.8689      0.00000
    687      10.8935      0.00000
    688      10.8988      0.00000
    689      10.9227      0.00000
    690      10.9457      0.00000
    691      10.9527      0.00000
    692      10.9654      0.00000
    693      10.9702      0.00000
    694      11.0109      0.00000
    695      11.0148      0.00000
    696      11.0303      0.00000
    697      11.0385      0.00000
    698      11.0607      0.00000
    699      11.1262      0.00000
    700      11.1736      0.00000
    701      11.1791      0.00000
    702      11.1964      0.00000
    703      11.2126      0.00000
    704      11.2274      0.00000
    705      11.2455      0.00000
    706      11.2730      0.00000
    707      11.2784      0.00000
    708      11.3148      0.00000
    709      11.3481      0.00000
    710      11.3792      0.00000
    711      11.4034      0.00000
    712      11.4182      0.00000
    713      11.4224      0.00000
    714      11.4366      0.00000
    715      11.4734      0.00000
    716      11.4924      0.00000
    717      11.5134      0.00000
    718      11.5219      0.00000
    719      11.5339      0.00000
    720      11.5381      0.00000
    721      11.5483      0.00000
    722      11.6026      0.00000
    723      11.6082      0.00000
    724      11.6418      0.00000
    725      11.6475      0.00000
    726      11.6638      0.00000
    727      11.6751      0.00000
    728      11.6988      0.00000
    729      11.7518      0.00000
    730      11.7563      0.00000
    731      11.8125      0.00000
    732      11.8203      0.00000
    733      11.8424      0.00000
    734      11.8589      0.00000
    735      11.8663      0.00000
    736      11.8712      0.00000
    737      11.8816      0.00000
    738      11.8875      0.00000
    739      11.9120      0.00000
    740      11.9347      0.00000
    741      11.9419      0.00000
    742      11.9652      0.00000
    743      11.9763      0.00000
    744      11.9798      0.00000
    745      12.0091      0.00000
    746      12.0228      0.00000
    747      12.0301      0.00000
    748      12.0414      0.00000
    749      12.0613      0.00000
    750      12.0735      0.00000
    751      12.0980      0.00000
    752      12.1084      0.00000
    753      12.1235      0.00000
    754      12.1320      0.00000
    755      12.1490      0.00000
    756      12.1647      0.00000
    757      12.1787      0.00000
    758      12.1982      0.00000
    759      12.2249      0.00000
    760      12.2471      0.00000
    761      12.2560      0.00000
    762      12.2771      0.00000
    763      12.2921      0.00000
    764      12.3235      0.00000
    765      12.3385      0.00000
    766      12.3677      0.00000
    767      12.4115      0.00000
    768      12.4530      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.306  -0.003  -0.004 -13.334  -0.003  -0.002   0.003
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.002
 -0.004 -13.334  -0.003  -0.003 -12.426  -0.003  -0.002   0.003
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.306  -0.003  -0.004 -13.334  -0.003  -0.002   0.003
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.002
 -0.004 -13.334  -0.003  -0.003 -12.426  -0.003  -0.002   0.003
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.749   0.055  -0.144  -0.761  -0.061   0.132   0.015   0.003   0.011  -0.003   0.021  -0.004  -0.003
  0.055   2.599  -0.016  -0.061  -0.622   0.012  -0.064   0.002  -0.005   0.026  -0.017  -0.000  -0.009
 -0.144  -0.016   2.502   0.132   0.012  -0.529   0.036  -0.001  -0.016  -0.004  -0.012  -0.026   0.008
 -0.761  -0.061   0.132   0.783   0.068  -0.119  -0.013  -0.001  -0.009   0.000  -0.019   0.004   0.003
 -0.061  -0.622   0.012   0.068   0.656  -0.008   0.072   0.004   0.004  -0.025   0.013   0.001   0.008
  0.132   0.012  -0.529  -0.119  -0.008   0.568  -0.040  -0.002   0.012   0.004   0.010   0.021  -0.006
  0.015  -0.064   0.036  -0.013   0.072  -0.040   0.231   0.012  -0.010   0.006  -0.001  -0.000  -0.009
  0.003   0.002  -0.001  -0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.016  -0.009   0.004   0.012  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.003   0.026  -0.004   0.000  -0.025   0.004   0.006   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.021  -0.017  -0.012  -0.019   0.013   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.000  -0.026   0.004   0.001   0.021  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.003  -0.009   0.008   0.003   0.008  -0.006  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005  -0.000   0.005   0.005  -0.000  -0.004  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.102
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.095
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.889
   20        0.424   0.468   0.000   0.892
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.894
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.423   0.468   0.000   0.891
   30        0.422   0.466   0.000   0.888
   31        0.422   0.466   0.000   0.888
   32        0.664   1.026   0.000   1.690
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.023   0.000   1.685
   36        0.663   1.025   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   0.000   1.692
   40        0.665   1.030   0.000   1.695
   41        0.663   1.025   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.690
   44        0.666   1.030   0.000   1.697
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.025   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.030   0.000   1.697
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.666   1.026   0.000   1.691
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.027   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.030   0.000   1.699
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.025   0.000   1.692
   69        0.666   1.027   0.000   1.693
   70        0.667   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.026   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.699
   75        0.667   1.025   0.000   1.692
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.668   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.556   3.700   0.000   5.256
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.562   3.642   0.000   5.203
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.253
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.729   0.000   5.286
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.729   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.724   0.000   5.282
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.286
  110        1.557   3.730   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.639   0.000   5.202
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.256
  116        1.558   3.695   0.000   5.253
  117        1.558   3.703   0.000   5.260
  118        1.557   3.703   0.000   5.260
  119        1.557   3.703   0.000   5.260
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.261
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.302
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.747   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.750   0.000   5.305
  134        1.556   3.746   0.000   5.302
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.307
  143        1.556   3.749   0.000   5.306
  144        1.570   3.588   0.000   5.158
  145        1.560   3.692   0.000   5.252
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.561   3.673   0.000   5.235
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.686   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.560   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.725   0.000   5.286
  161        1.562   3.722   0.000   5.284
  162        1.561   3.722   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.285
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.560   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.586   0.000   5.157
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.568   3.627   0.000   5.195
  184        1.560   3.693   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.560   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.680   0.000   5.241
  190        1.560   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.732   0.000   5.292
  200        1.560   3.732   0.000   5.292
  201        1.559   3.738   0.000   5.297
  202        1.559   3.732   0.000   5.291
  203        1.559   3.734   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.561   3.736   0.000   5.297
  206        1.559   3.732   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.460   0.706   5.770   6.936
--------------------------------------------------
tot        238.809 628.498   6.270 873.577



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.002   0.000  -0.003
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.002   0.000  -0.002
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.007   0.000  -0.010
   80       -0.000  -0.001   0.000  -0.001
   81        0.000   0.002   0.000   0.002
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.118
   85        0.000   0.001   0.000   0.002
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.006   0.000   0.006
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.010
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.004   0.000   0.004
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000   0.000   0.000   0.000
  115        0.000   0.002   0.000   0.002
  116        0.001   0.028   0.000   0.028
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.001   0.000   0.001
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.004   0.000   0.004
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.010   0.000   0.010
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.001   0.000   0.001
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.045   0.000   0.046
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.002   0.000   0.002
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.002   0.000   0.002
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.034   0.000  -0.028
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.004   0.179   0.000   0.182
  184        0.000  -0.003   0.000  -0.003
  185        0.000   0.000   0.000   0.000
  186        0.000   0.001   0.000   0.001
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.001   0.033   0.000   0.034
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.067   4.090   4.171
--------------------------------------------------
tot          0.060   0.660   4.089   4.810

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    158.6399: real time    159.7412
    FORNL :  cpu time      0.6720: real time      0.6767
    STRESS:  cpu time      2.1079: real time      2.1223
    FORCOR:  cpu time      0.2125: real time      0.2138
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14521.49302-13329.83497-14541.67402   328.85200  -210.29244   890.60262
  Hartree  8694.39957  9752.46365  8661.81518   204.19550  -164.82236   708.58213
  E(xc)   -3261.04645 -3256.95310 -3259.86497    -1.00696    -0.08026     0.28493
  Local  -10017.86429-12242.25717 -9940.99616  -527.55808   380.03292 -1595.47553
  n-local  -530.07455  -581.96375  -550.94757    13.43464     0.46872    -3.23424
  augment   651.87784   657.50749   653.71603    -3.94967     0.16052    -0.90446
  Kinetic 19620.75321 19628.42230 19622.34680   -11.89842     6.67971    -1.66440
  Fock    -3082.84903 -3078.37419 -3082.24259     0.41928    -1.35801     0.97597
  -------------------------------------------------------------------------------------
  Total     -49.07633   -53.76937   -40.62692     2.48828    10.78879    -0.83297
  in kB     -25.94375   -28.42468   -21.47704     1.31541     5.70340    -0.44034
  external pressure =      -25.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.370E+01 -.208E+02 0.303E+02   -.405E+01 0.210E+02 -.297E+02   0.246E+00 -.110E+00 -.461E+00
   0.217E+01 -.660E+01 0.193E+02   -.253E+01 0.637E+01 -.187E+02   0.260E+00 0.184E+00 -.372E+00
   -.748E+01 0.160E+02 0.321E+02   0.750E+01 -.166E+02 -.318E+02   0.348E-01 0.442E+00 -.296E+00
   0.305E+01 -.826E+01 0.289E+02   -.356E+01 0.778E+01 -.284E+02   0.327E+00 0.325E+00 -.380E+00
   0.526E+01 -.655E+01 0.301E+02   -.554E+01 0.636E+01 -.295E+02   0.203E+00 0.154E+00 -.445E+00
   0.514E+01 -.184E+01 0.243E+02   -.545E+01 0.191E+01 -.238E+02   0.222E+00 -.659E-02 -.426E+00
   0.637E+01 -.319E+01 0.274E+02   -.691E+01 0.280E+01 -.270E+02   0.363E+00 0.261E+00 -.354E+00
   0.737E+01 -.789E+01 0.263E+02   -.725E+01 0.719E+01 -.259E+02   -.201E-01 0.453E+00 -.330E+00
   -.391E+00 0.197E+01 -.227E+02   0.635E+00 -.161E+01 0.224E+02   -.183E+00 -.255E+00 0.268E+00
   -.538E+00 0.725E+01 -.283E+02   0.819E+00 -.694E+01 0.278E+02   -.201E+00 -.221E+00 0.341E+00
   -.467E+01 0.974E+01 -.249E+02   0.496E+01 -.970E+01 0.242E+02   -.204E+00 -.601E-01 0.514E+00
   -.296E+01 0.601E+01 -.269E+02   0.327E+01 -.577E+01 0.264E+02   -.230E+00 -.186E+00 0.401E+00
   -.825E+01 0.126E+01 -.224E+02   0.864E+01 -.906E+00 0.220E+02   -.276E+00 -.251E+00 0.321E+00
   -.164E+02 0.131E+02 -.528E+02   0.166E+02 -.126E+02 0.525E+02   -.152E+00 -.339E+00 0.279E+00
   -.337E+01 0.839E+01 -.270E+02   0.371E+01 -.814E+01 0.264E+02   -.247E+00 -.195E+00 0.409E+00
   -.517E+01 -.625E+00 -.283E+02   0.553E+01 0.369E+00 0.276E+02   -.247E+00 0.104E+00 0.513E+00
   -.143E+02 -.419E+01 -.626E+01   0.133E+02 0.387E+01 0.535E+01   0.105E+01 0.349E+00 0.974E+00
   -.121E+02 -.713E+01 -.640E+01   0.114E+02 0.643E+01 0.546E+01   0.743E+00 0.769E+00 0.979E+00
   -.120E+02 -.739E+01 -.628E+01   0.112E+02 0.664E+01 0.549E+01   0.773E+00 0.817E+00 0.841E+00
   -.108E+02 -.836E+01 -.502E+01   0.103E+02 0.765E+01 0.427E+01   0.543E+00 0.757E+00 0.798E+00
   -.108E+02 -.529E+01 -.665E+01   0.108E+02 0.563E+01 0.642E+01   0.814E-01 -.105E+00 0.220E+00
   -.116E+02 -.599E+01 -.515E+01   0.108E+02 0.534E+01 0.437E+01   0.778E+00 0.716E+00 0.824E+00
   -.119E+02 -.681E+01 -.553E+01   0.112E+02 0.617E+01 0.477E+01   0.791E+00 0.701E+00 0.800E+00
   0.127E+02 0.780E+01 0.665E+01   -.119E+02 -.709E+01 -.577E+01   -.807E+00 -.768E+00 -.919E+00
   0.128E+02 0.524E+01 0.564E+01   -.121E+02 -.465E+01 -.483E+01   -.750E+00 -.651E+00 -.863E+00
   0.146E+02 0.645E+01 0.917E+01   -.140E+02 -.584E+01 -.901E+01   -.604E+00 -.676E+00 -.171E+00
   0.130E+02 0.887E+01 0.530E+01   -.123E+02 -.822E+01 -.440E+01   -.753E+00 -.694E+00 -.956E+00
   0.117E+02 0.720E+01 0.490E+01   -.110E+02 -.649E+01 -.414E+01   -.834E+00 -.779E+00 -.798E+00
   0.980E+01 0.143E+01 0.258E+01   -.903E+01 -.796E+00 -.171E+01   -.810E+00 -.695E+00 -.930E+00
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   -.106E+03 0.388E+02 -.561E+01   0.126E+03 -.453E+02 0.907E+01   -.162E+02 0.525E+01 -.278E+01
   -.106E+03 0.403E+02 -.931E+01   0.126E+03 -.469E+02 0.128E+02   -.162E+02 0.537E+01 -.283E+01
   -.663E+02 0.123E+03 0.439E+02   0.872E+02 -.131E+03 -.410E+02   -.170E+02 0.621E+01 -.243E+01
   -.109E+03 0.436E+02 -.631E+01   0.129E+03 -.505E+02 0.993E+01   -.161E+02 0.564E+01 -.291E+01
   -.108E+03 0.418E+02 -.456E+01   0.128E+03 -.483E+02 0.796E+01   -.163E+02 0.530E+01 -.274E+01
   -.108E+03 0.426E+02 -.855E+01   0.128E+03 -.492E+02 0.120E+02   -.163E+02 0.537E+01 -.279E+01
   -.110E+03 0.451E+02 -.478E+01   0.130E+03 -.521E+02 0.822E+01   -.168E+02 0.568E+01 -.277E+01
   -.108E+03 0.426E+02 -.630E+01   0.128E+03 -.488E+02 0.921E+01   -.165E+02 0.500E+01 -.235E+01
   0.116E+03 -.466E+02 0.219E+02   -.137E+03 0.523E+02 -.248E+02   0.170E+02 -.463E+01 0.240E+01
   0.109E+03 -.354E+02 0.366E+01   -.129E+03 0.416E+02 -.734E+01   0.162E+02 -.503E+01 0.297E+01
   0.108E+03 -.398E+02 0.709E+01   -.128E+03 0.464E+02 -.103E+02   0.163E+02 -.534E+01 0.257E+01
   0.108E+03 -.429E+02 0.564E+01   -.128E+03 0.492E+02 -.926E+01   0.163E+02 -.515E+01 0.291E+01
   0.106E+03 -.454E+02 0.896E+01   -.126E+03 0.521E+02 -.124E+02   0.164E+02 -.542E+01 0.274E+01
   0.105E+03 -.397E+02 0.106E+01   -.125E+03 0.464E+02 -.398E+01   0.160E+02 -.549E+01 0.233E+01
   0.107E+03 -.408E+02 0.583E+01   -.128E+03 0.473E+02 -.915E+01   0.163E+02 -.532E+01 0.268E+01
   0.106E+03 -.468E+02 0.507E+01   -.125E+03 0.535E+02 -.863E+01   0.162E+02 -.547E+01 0.287E+01
   -.679E+02 -.578E+02 0.738E+02   0.820E+02 0.637E+02 -.874E+02   -.114E+02 -.485E+01 0.110E+02
   -.727E+02 -.477E+02 0.733E+02   0.866E+02 0.542E+02 -.868E+02   -.113E+02 -.525E+01 0.109E+02
   -.722E+02 -.342E+02 0.717E+02   0.860E+02 0.415E+02 -.855E+02   -.112E+02 -.592E+01 0.112E+02
   -.746E+02 -.489E+02 0.796E+02   0.880E+02 0.559E+02 -.932E+02   -.108E+02 -.564E+01 0.110E+02
   -.765E+02 -.519E+02 0.741E+02   0.903E+02 0.581E+02 -.873E+02   -.112E+02 -.504E+01 0.107E+02
   -.752E+02 -.461E+02 0.741E+02   0.892E+02 0.525E+02 -.878E+02   -.113E+02 -.519E+01 0.111E+02
   -.735E+02 -.447E+02 0.732E+02   0.873E+02 0.514E+02 -.864E+02   -.111E+02 -.546E+01 0.107E+02
   -.739E+02 -.495E+02 0.763E+02   0.881E+02 0.564E+02 -.896E+02   -.114E+02 -.562E+01 0.107E+02
   0.766E+02 0.460E+02 -.734E+02   -.907E+02 -.527E+02 0.871E+02   0.114E+02 0.533E+01 -.111E+02
   0.887E+02 0.481E+02 -.770E+02   -.102E+03 -.551E+02 0.892E+02   0.110E+02 0.568E+01 -.987E+01
   0.734E+02 0.512E+02 -.721E+02   -.874E+02 -.579E+02 0.855E+02   0.113E+02 0.539E+01 -.109E+02
   0.730E+02 0.496E+02 -.748E+02   -.869E+02 -.564E+02 0.882E+02   0.113E+02 0.551E+01 -.109E+02
   0.728E+02 0.470E+02 -.751E+02   -.864E+02 -.539E+02 0.886E+02   0.110E+02 0.557E+01 -.109E+02
   0.616E+02 0.450E+02 -.815E+02   -.759E+02 -.514E+02 0.955E+02   0.115E+02 0.525E+01 -.114E+02
   0.738E+02 0.480E+02 -.744E+02   -.877E+02 -.544E+02 0.879E+02   0.113E+02 0.518E+01 -.110E+02
   0.743E+02 0.470E+02 -.757E+02   -.881E+02 -.535E+02 0.892E+02   0.112E+02 0.526E+01 -.110E+02
   -.292E+02 -.221E+02 -.118E+02   0.296E+02 0.214E+02 0.125E+02   -.142E+00 0.678E+00 -.450E+00
 -----------------------------------------------------------------------------------------------
   -.699E+00 -.975E+00 0.186E+01   -.151E-11 -.238E-12 -.567E-12   0.864E+00 0.578E+00 -.130E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59889      2.67022      4.97271        -0.004473      0.102598      0.029887
      1.61341     -1.00395     11.87659        -0.003429      0.013062      0.018314
      1.82050     10.14861      4.96666         0.062104     -0.077030     -0.046120
     -0.18414      6.50421     11.86928        -0.058041     -0.033153      0.005250
     10.92857      2.64566      4.98075        -0.002555      0.010588      0.015450
      8.94784     -0.99390     11.85780        -0.003744      0.058404      0.012955
      9.12706     10.14428      4.98575        -0.040214     -0.024519     -0.000095
      7.14854      6.50550     11.84076         0.086785     -0.082959     -0.011814
     -0.06345      1.22945      1.89502        -0.002273      0.014245      0.047699
     -2.03782     -2.43854      8.79375         0.007168      0.011298      0.008173
     -1.87490      8.72216      1.88566         0.009996     -0.038479     -0.031523
     -3.84954      5.09009      8.78421        -0.001928     -0.010103     -0.004035
      7.26435      1.22352      1.91214         0.016927      0.012706      0.014221
      5.29218     -2.41782      8.79084         0.002321      0.034097      0.062798
      5.46847      8.73908      1.89531         0.000747     -0.011476     -0.006736
      3.47136      5.07428      8.78223         0.018800     -0.104403     -0.048667
      1.86244     -5.25185     12.33755        -0.023880      0.001146      0.024986
      2.03407      5.94529      5.46809         0.002175      0.012794      0.002030
      0.05522      2.29401     12.33824        -0.007920      0.003101      0.017414
     11.19201     -1.59435      5.45704        -0.005059     -0.011589      0.016322
      9.19192     -5.22224     12.35111         0.098412      0.222608     -0.008642
      9.36119      5.93456      5.46028        -0.003040      0.000905      0.009475
      7.38147      2.28195     12.34171         0.003457     -0.000313      0.017604
     -0.29870      5.45185      1.42045         0.012643      0.001208     -0.001962
     -2.28021      1.81289      8.29772         0.002874     -0.001824     -0.018831
     -2.12130     12.96090      1.39476        -0.012050     -0.004874     -0.015875
     -4.09339      9.29652      8.30294        -0.004941      0.010371     -0.022476
      7.02055      5.44555      1.42725        -0.004236     -0.001137     -0.004867
      5.04186      1.78678      8.30719         0.002092     -0.002421     -0.022669
      5.22813     12.96335      1.41791        -0.009409      0.000802      0.010556
      3.22588      9.34038      8.26887         0.071351      0.190932     -0.058268
      3.83092      5.40724      1.16577        -0.028187     -0.008848      0.010262
      1.83790      1.76472      8.06580        -0.004825     -0.012386     -0.029937
      2.03056     12.90388      1.17281        -0.021608     -0.039410     -0.001016
      0.02574      9.28923      8.03056        -0.032966     -0.031235     -0.006885
     11.15526      5.39551      1.17423         0.010201      0.003866     -0.017828
      9.18647      1.74718      8.06262        -0.010337     -0.037461     -0.024354
      9.34766     12.91426      1.16530         0.006587     -0.022761      0.003045
      7.37014      9.24407      8.06101        -0.012642     -0.022625     -0.028495
     -0.28289     -1.51298      5.71912         0.002528      0.049839     -0.000057
     -2.27314     -5.16632     12.56286         0.037710      0.039940      0.028065
     -2.09897      5.98200      5.70656         0.023812      0.010450     -0.012278
     -4.07472      2.33867     12.58230         0.020041      0.024622      0.034850
      7.11692     -1.53448      5.71467         0.016108      0.030966      0.005765
      5.04434     -5.17689     12.59377        -0.038405      0.092287      0.048990
      5.22795      5.98537      5.71422        -0.006402      0.020281      0.003568
      3.24810      2.34024     12.58309         0.020973     -0.001876      0.019986
      3.77626      2.43785      1.04545        -0.061807     -0.002604      0.069522
      1.74696     -1.21739      8.03153        -0.023223      0.015565     -0.013614
      1.97545      9.92846      1.07363        -0.037439     -0.008469      0.043119
     -0.02240      6.29868      7.95563        -0.003795      0.004264     -0.022396
     11.10018      2.40697      1.08450        -0.050349      0.004377      0.048124
      9.17281     -1.23197      7.96598        -0.028950      0.002909      0.002384
      9.30112      9.92647      1.07397        -0.026698      0.013291      0.018234
      7.31647      6.26753      7.95588        -0.028627      0.015806      0.005068
     -0.23223      1.46380      5.80846         0.038225     -0.001288     -0.037932
     -2.22294     -2.18390     12.67675         0.005503     -0.016075      0.017018
     -2.06029      8.95733      5.80237         0.052605      0.006486     -0.030554
     -4.02542      5.31602     12.68154         0.012601     -0.019212      0.023610
      7.08988      1.45159      5.81799         0.017963     -0.002423     -0.012301
      5.09982     -2.19773     12.69099         0.017827      0.016023     -0.008305
      5.29301      8.97196      5.80153         0.041257     -0.009471     -0.027545
      3.29656      5.31809     12.68026         0.036779     -0.069278      0.052144
      3.62689     -0.18475      2.67431        -0.006249     -0.040524     -0.043457
      1.63087     -3.85228      9.63131         0.035980      0.017416     -0.019617
      1.83223      7.32050      2.74214         0.008892      0.012745      0.004248
     -0.15533      3.69434      9.62416         0.029036      0.008999     -0.014332
     10.95690     -0.20558      2.74494         0.041701      0.000444      0.001225
      8.98696     -3.84752      9.61079        -0.063024     -0.037146     -0.017294
      9.15534      7.31653      2.74385         0.019384      0.016966     -0.000265
      7.17368      3.65754      9.62585         0.021318      0.010594     -0.009696
     -0.09237      4.06975      4.13971        -0.009095     -0.009840     -0.005946
     -2.07545      0.42532     11.01075        -0.037390     -0.016623      0.017630
     -1.95151     11.55462      4.11109        -0.033992      0.040149     -0.003636
     -3.87905      7.92716     11.01663        -0.031235     -0.012836      0.015165
      7.22547      4.06299      4.14567        -0.032577     -0.020391      0.004925
      5.24873      0.41226     11.02473        -0.016118     -0.012074     -0.005768
      5.48940     11.57405      4.12417        -0.042645     -0.012314      0.018160
      3.41985      7.92788     11.02100        -0.187058     -0.041024      0.051184
     -1.79477     -1.98128      5.84127        -0.029722     -0.002406     -0.003564
     -3.80110     -5.61796     12.70148        -0.007937     -0.041951      0.000709
     -3.62321      5.54094      5.84233        -0.028513     -0.001985      0.002523
     -5.60035      1.89715     12.72107        -0.031420     -0.006436     -0.001447
      5.60077     -2.03787      5.86953        -0.035152      0.052778     -0.001561
      3.52923     -5.64371     12.72513        -0.034314     -0.015253     -0.012019
      3.69965      5.54956      5.85616        -0.024855     -0.009266      0.013202
      1.72261      1.90129     12.71810        -0.029090      0.003278      0.000264
      5.35712      5.84536      1.03424         0.028719     -0.004651     -0.004679
      3.37225      2.17012      7.92788         0.030294      0.018731     -0.008712
      3.55505     13.34734      1.04848         0.035980      0.011095     -0.007766
      1.56179      9.71381      7.89834         0.021261     -0.031044      0.026661
     12.68189      5.83535      1.03943         0.022553     -0.003492     -0.011733
     10.70460      2.20758      7.91169         0.029947      0.005099     -0.000798
     10.87123     13.36633      1.01976        -0.002014      0.010282     -0.016697
      8.89145      9.69455      7.92877         0.041485     -0.005434     -0.006948
      3.89907      1.37214      2.27475        -0.017885     -0.026268      0.029314
      1.83400     -2.26130      9.26164         0.024560     -0.031843      0.011762
      2.09700      8.88724      2.31455        -0.000310     -0.016323      0.010954
      0.09785      5.26836      9.20662         0.005037     -0.010884      0.016955
     11.22528      1.36212      2.31750         0.003548     -0.018380      0.001291
      9.27544     -2.28936      9.20015        -0.001505     -0.039990      0.025168
      9.41849      8.88396      2.31382         0.001812     -0.023403      0.013591
      7.44212      5.22108      9.19065        -0.004206     -0.009412      0.020723
     -0.34564      2.50056      4.56467        -0.000697      0.020836     -0.010111
     -2.34542     -1.14115     11.43944         0.005605      0.025718     -0.017039
     -2.20579     10.00432      4.55509         0.062514      0.040767      0.020549
     -4.16178      6.36890     11.45524         0.000375      0.036710     -0.033553
      6.96497      2.49493      4.57927        -0.002881      0.022228     -0.014364
      4.97634     -1.15319     11.45431        -0.001601      0.011512     -0.015451
      5.19069     10.01772      4.56358        -0.009412      0.003978     -0.007815
      3.18445      6.37068     11.43290         0.023524      0.032436      0.011877
      5.03844      2.35163      0.09722         0.053818     -0.045800     -0.023069
      3.05476     -1.32563      7.11564         0.006247     -0.027637     -0.015454
      3.23466      9.86035      0.11291         0.034380      0.013778     -0.030764
      1.24230      6.21978      6.99916         0.035915      0.018307      0.005051
     12.35696      2.31290      0.10960         0.006683     -0.097451     -0.065662
     10.42246     -1.33273      6.99822         0.006412     -0.003684     -0.027584
     10.56082      9.84383      0.11509         0.038823      0.004910     -0.028798
      8.57021      6.20044      6.98946         0.021051      0.002292     -0.018510
     -1.49105      1.54318      6.76654        -0.029488     -0.001815      0.039474
     -3.47828     -2.11277     13.64535        -0.031962     -0.014708      0.002575
     -3.31159      9.03492      6.76720        -0.029127      0.021091      0.033669
     -5.28587      5.38234     13.64379        -0.001723      0.014331     -0.018325
      5.82298      1.51365      6.77138        -0.040008     -0.001749      0.027168
      3.84719     -2.12599     13.65879        -0.015116     -0.016594      0.012743
      4.02780      9.06993      6.75904        -0.042589     -0.019799      0.012241
      2.03577      5.41683     13.63256        -0.031163      0.025155      0.013114
      4.85971     -1.07985      2.12723         0.006327     -0.010246     -0.003570
      2.87767     -4.67017      8.96237        -0.019095      0.021275      0.033889
      3.05776      6.44986      2.11382        -0.011008      0.017256      0.013533
      1.08324      2.84478      8.98526        -0.015976      0.016134      0.020296
     12.18378     -1.07385      2.11281        -0.036109      0.029077      0.017654
     10.19613     -4.74845      9.01230        -0.010935      0.025711      0.035285
     10.38312      6.44277      2.11784        -0.022464      0.013282      0.015169
      8.40265      2.77914      9.01248        -0.032722      0.030621      0.026056
     -1.32474      4.93365      4.76440         0.012715     -0.013399     -0.012429
     -3.30646      1.29212     11.63549         0.030758     -0.028946     -0.029393
     -3.09025     12.47962      4.78155        -0.002037      0.009979     -0.026500
     -5.10389      8.82024     11.62365         0.034824     -0.040086     -0.026683
      5.99464      4.93255      4.77083         0.022888     -0.019300     -0.013701
      4.02263      1.29324     11.64021         0.028816     -0.024907     -0.027383
      4.29215     12.48262      4.75420        -0.017282     -0.024333     -0.008191
      2.22406      8.81322     11.64133         0.010132     -0.013644      0.003624
      3.69233     -0.19171      4.30148         0.001766     -0.092244     -0.032658
      1.74173     -3.92512     11.22173         0.006070     -0.001527      0.005522
      1.91855      7.27418      4.34103         0.011554      0.020757      0.021922
     -0.06329      3.63292     11.22094         0.005808      0.009013      0.008014
     11.04731     -0.25997      4.34148        -0.000047     -0.000102      0.005308
      9.02981     -3.91283     11.21561        -0.011752     -0.082007     -0.038377
      9.24560      7.27019      4.34144         0.002326      0.004619      0.014944
      7.25206      3.61744     11.22409        -0.000270      0.009592      0.013416
     -0.17398      4.11757      2.54103        -0.015512     -0.017335     -0.024912
     -2.15776      0.47545      9.41298         0.004846     -0.000817     -0.006524
     -2.01686     11.63007      2.52392         0.004393      0.006891      0.005566
     -3.95865      7.96366      9.41895         0.001067      0.000391     -0.005769
      7.13319      4.10927      2.54765         0.004254     -0.008211     -0.017258
      5.16783      0.45277      9.42549        -0.008682     -0.011468     -0.014244
      5.38746     11.62411      2.52782        -0.004073      0.008770     -0.002781
      3.37026      8.00834      9.41840         0.118717      0.065369      0.050516
      3.66886      3.89586      1.74872         0.006173     -0.002294      0.003721
      1.64402      0.26594      8.67704         0.027494     -0.006719     -0.012852
      1.86036     11.40180      1.76529         0.004579     -0.008280     -0.008924
     -0.13594      7.78438      8.62022         0.014475     -0.006451      0.010481
     11.00395      3.88119      1.75531         0.011284     -0.003552     -0.020838
      9.06539      0.23457      8.65284        -0.005498      0.010299     -0.008066
      9.20016     11.40650      1.74873        -0.005165     -0.001717     -0.014882
      7.20525      7.73860      8.64970        -0.005141     -0.003466      0.006330
     -0.11849     -0.01268      5.12555        -0.005556      0.011399      0.008000
     -2.12751     -3.65660     11.98245        -0.001572     -0.005980      0.010210
     -1.93718      7.49175      5.11650        -0.006454      0.006677      0.011860
     -3.90972      3.84767     11.99695         0.000714     -0.010977     -0.000502
      7.19737     -0.02374      5.13082         0.002142      0.000913     -0.006839
      5.20460     -3.67461     12.00528        -0.002237      0.005589     -0.004620
      5.38510      7.49556      5.13037         0.003545     -0.000786     -0.001261
      3.40417      3.85221     11.99429         0.001522     -0.008479     -0.008670
      1.31205      4.53882      4.73308         0.016779     -0.003786      0.014751
     -0.66953      0.88878     11.60385         0.006834     -0.001018     -0.000706
     -0.49152     11.97980      4.68826        -0.027394      0.060153      0.011369
     -2.46963      8.37818     11.61301         0.008225     -0.002853      0.004339
      8.63407      4.52800      4.72897         0.019293      0.003962      0.005453
      6.65862      0.87203     11.61097         0.011008     -0.003108      0.005002
      6.90214     12.01917      4.71533        -0.001617      0.015086     -0.000080
      4.85239      8.40030     11.58314        -0.021566      0.007199     -0.015533
      2.21598     -0.66977      2.13130        -0.004986     -0.015895     -0.000810
      0.23483     -4.33411      9.03435        -0.005181     -0.004697     -0.001890
      0.42236      6.85617      2.15867        -0.017480      0.017452     -0.012524
     -1.55645      3.22073      9.03049        -0.013003     -0.001596     -0.003816
      9.54798     -0.66393      2.15455        -0.009115     -0.001192     -0.017583
      7.56766     -4.30594      9.02880        -0.014056     -0.056144     -0.023017
      7.74648      6.85132      2.16048        -0.012749     -0.002782     -0.011219
      5.76622      3.19592      9.03282        -0.004582      0.006915     -0.001986
      1.16881      1.76187      6.58002         0.007775      0.003086      0.004414
     -0.82095     -1.88032     13.44373        -0.008480     -0.016150     -0.007577
     -0.65787      9.30967      6.54975         0.013782      0.002246      0.016429
     -2.63067      5.63559     13.45882        -0.001310      0.015812     -0.009148
      8.48818      1.75174      6.58908        -0.006303      0.001047      0.006686
      6.50511     -1.89490     13.45227        -0.006840     -0.004794     -0.001592
      6.68260      9.27451      6.58631         0.018081     -0.004339     -0.008622
      4.69393      5.64371     13.44212        -0.009875      0.030999     -0.015951
      2.37426      2.11935      0.28663         0.008788     -0.023803      0.006625
      0.39514     -1.53548      7.19739        -0.004968     -0.002582      0.022635
      0.57619      9.62051      0.30545        -0.006283      0.006998     -0.012979
     -1.41500      5.97433      7.18474         0.004852      0.006366      0.006740
      9.70793      2.09383      0.30668         0.009654     -0.026261     -0.020528
      7.77678     -1.54391      7.19735        -0.008473     -0.003080     -0.009270
      7.89974      9.62663      0.30444         0.006396      0.009184     -0.014991
      5.91153      5.96558      7.19315         0.004630      0.000334      0.011476
      3.85338     -1.57942      5.48964        -0.001337     -0.003433     -0.002085
 -----------------------------------------------------------------------------------
    total drift:                               -0.084292     -0.084963      0.004995


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.14242662 eV

  energy  without entropy=    -2095.11421714  energy(sigma->0) =    -2095.12832188

 d Force = 0.9601596E-02[ 0.180E-02, 0.174E-01]  d Energy = 0.9671806E-02-0.702E-04
 d Force =-0.3082899E+01[-0.313E+01,-0.303E+01]  d Ewald  =-0.3082890E+01-0.919E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9403: real time      2.9546


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.242E-01   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4797
 eigenvalue spectrum of G is  7.8241  1.7254  0.1978  0.1713


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.1171
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7340: real time      0.7394
    POTLOK:  cpu time      2.9353: real time      2.9516
    EDDIAG:  cpu time     83.4622: real time     84.0254
    CHARGE:  cpu time      0.2596: real time      0.2610
 writing wavefunctions
     LOOP+:  cpu time   3594.6051: real time   3623.3700


--------------------------------------- Ionic step        9  -------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2483
    SETDIJ:  cpu time      2.6933: real time      2.7094
    TRIAL :  cpu time     85.7614: real time     86.3318
    CORREC:  cpu time     86.6380: real time     87.1959
    CHARGE:  cpu time      0.2624: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    175.6156: real time    176.7650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1108318E+00  (-0.9854929E-01)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9820379 magnetization       3.5777171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.54854840
  -exchange      EXHF   =      4799.82967215
  -V(xc)+E(xc)   XCENC  =      1966.96354695
  PAW double counting   =    318857.65500906  -317980.09501477
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.01707966
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.03159398 eV

  energy without entropy =    -2095.00338450  energy(sigma->0) =    -2095.01748924
  exchange ACFDT corr.  =        -0.54826634  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2478
    SETDIJ:  cpu time      2.6962: real time      2.7091
    TRIAL :  cpu time     85.8329: real time     86.4039
    CORREC:  cpu time     86.7868: real time     87.3555
    CHARGE:  cpu time      0.2619: real time      0.2637
    --------------------------------------------
      LOOP:  cpu time    175.8250: real time    176.9937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9855067E-01  (-0.1862921E-01)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9847631 magnetization       3.5771626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27107.84055021
  -exchange      EXHF   =      4799.77455888
  -V(xc)+E(xc)   XCENC  =      1966.93892313
  PAW double counting   =    318782.86327169  -317905.29800049
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.74916835
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13014465 eV

  energy without entropy =    -2095.10193517  energy(sigma->0) =    -2095.11603991
  exchange ACFDT corr.  =        -0.54788144  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      4.6425: real time      4.6652
    SETDIJ:  cpu time      3.1565: real time      3.1737
    TRIAL :  cpu time    100.8697: real time    101.5305
    CORREC:  cpu time     86.5418: real time     87.0951
    CHARGE:  cpu time      0.2558: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time    195.4709: real time    196.7355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862902E-01  (-0.2780231E-02)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9841501 magnetization       3.5772146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.56995554
  -exchange      EXHF   =      4799.83526696
  -V(xc)+E(xc)   XCENC  =      1966.96658465
  PAW double counting   =    318826.79614150  -317949.23868340
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.11894854
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14877368 eV

  energy without entropy =    -2095.12056420  energy(sigma->0) =    -2095.13466894
  exchange ACFDT corr.  =        -0.55268225  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2473
    SETDIJ:  cpu time      2.6891: real time      2.7014
    TRIAL :  cpu time     85.6807: real time     86.2279
    CORREC:  cpu time     88.0707: real time     88.6348
    CHARGE:  cpu time      0.2634: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    176.9526: real time    178.0822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2779966E-02  (-0.6905194E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838989 magnetization       3.5774223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.36211091
  -exchange      EXHF   =      4799.81947759
  -V(xc)+E(xc)   XCENC  =      1966.95833020
  PAW double counting   =    318835.10356752  -317957.54526856
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30637018
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15155364 eV

  energy without entropy =    -2095.12334416  energy(sigma->0) =    -2095.13744890
  exchange ACFDT corr.  =        -0.55475504  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2486
    SETDIJ:  cpu time      2.9611: real time      2.9773
    TRIAL :  cpu time    101.3933: real time    102.0558
    CORREC:  cpu time     86.5999: real time     87.0758
    CHARGE:  cpu time      0.2548: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    191.4671: real time    192.6277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6904435E-03  (-0.2654618E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9839604 magnetization       3.5774568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.35512792
  -exchange      EXHF   =      4799.82132819
  -V(xc)+E(xc)   XCENC  =      1966.95833840
  PAW double counting   =    318827.24670606  -317949.68986047
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.31444903
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15224408 eV

  energy without entropy =    -2095.12403461  energy(sigma->0) =    -2095.13813935
  exchange ACFDT corr.  =        -0.55685235  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.6957: real time      2.7067
    TRIAL :  cpu time     90.0424: real time     90.6018
    CORREC:  cpu time     92.0936: real time     92.6863
    CHARGE:  cpu time      0.2558: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    185.3344: real time    186.5125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2654602E-03  (-0.1898666E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9839604 magnetization       3.5773080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38179759
  -exchange      EXHF   =      4799.82663435
  -V(xc)+E(xc)   XCENC  =      1966.95988556
  PAW double counting   =    318818.94328023  -317941.38745773
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29387504
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15250954 eV

  energy without entropy =    -2095.12430007  energy(sigma->0) =    -2095.13840481
  exchange ACFDT corr.  =        -0.55913018  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2474
    SETDIJ:  cpu time      2.6921: real time      2.7050
    TRIAL :  cpu time     99.9293: real time    100.5897
    CORREC:  cpu time     86.8436: real time     87.3918
    CHARGE:  cpu time      0.2549: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    189.9664: real time    191.1968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1899719E-03  (-0.1645271E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838533 magnetization       3.5771068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.39008297
  -exchange      EXHF   =      4799.83092364
  -V(xc)+E(xc)   XCENC  =      1966.96070983
  PAW double counting   =    318818.36804502  -317940.81181248
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29130325
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15269952 eV

  energy without entropy =    -2095.12449004  energy(sigma->0) =    -2095.13859478
  exchange ACFDT corr.  =        -0.56202925  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      4.8033: real time      4.8281
    SETDIJ:  cpu time      3.1599: real time      3.1777
    TRIAL :  cpu time     99.8577: real time    100.5322
    CORREC:  cpu time     86.7075: real time     87.2637
    CHARGE:  cpu time      0.2539: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    194.7936: real time    196.0712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1646467E-03  (-0.1156500E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838014 magnetization       3.5770002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.37777380
  -exchange      EXHF   =      4799.83331509
  -V(xc)+E(xc)   XCENC  =      1966.96048193
  PAW double counting   =    318828.36221061  -317950.80605347
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30586522
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15286416 eV

  energy without entropy =    -2095.12465468  energy(sigma->0) =    -2095.13875942
  exchange ACFDT corr.  =        -0.56550232  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2459
    SETDIJ:  cpu time      2.6949: real time      2.7075
    TRIAL :  cpu time     86.0739: real time     86.6226
    CORREC:  cpu time     87.7520: real time     88.3502
    CHARGE:  cpu time      0.2554: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    177.0317: real time    178.1961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157256E-03  (-0.6259516E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838170 magnetization       3.5769183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.37960095
  -exchange      EXHF   =      4799.83591662
  -V(xc)+E(xc)   XCENC  =      1966.96053672
  PAW double counting   =    318838.06374282  -317960.50789581
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30649997
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15297989 eV

  energy without entropy =    -2095.12477041  energy(sigma->0) =    -2095.13887515
  exchange ACFDT corr.  =        -0.56843785  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2482
    SETDIJ:  cpu time      2.6960: real time      2.7085
    TRIAL :  cpu time     88.6321: real time     89.2364
    CORREC:  cpu time    129.0287: real time    129.9078
    CHARGE:  cpu time      3.4283: real time      3.4481
    --------------------------------------------
      LOOP:  cpu time    224.0434: real time    225.5628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6259518E-04  (-0.3614496E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838550 magnetization       3.5768318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.39036100
  -exchange      EXHF   =      4799.83832453
  -V(xc)+E(xc)   XCENC  =      1966.96090683
  PAW double counting   =    318839.26309313  -317961.70679489
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29903178
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15304248 eV

  energy without entropy =    -2095.12483301  energy(sigma->0) =    -2095.13893774
  exchange ACFDT corr.  =        -0.57014545  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2439
    SETDIJ:  cpu time      2.6940: real time      2.7083
    TRIAL :  cpu time     85.5996: real time     86.1789
    CORREC:  cpu time    132.6729: real time    133.5867
    CHARGE:  cpu time      3.4470: real time      3.4671
    --------------------------------------------
      LOOP:  cpu time    224.7025: real time    226.2339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3614524E-04  (-0.2109912E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838738 magnetization       3.5767639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.39337413
  -exchange      EXHF   =      4799.83944483
  -V(xc)+E(xc)   XCENC  =      1966.96095090
  PAW double counting   =    318836.54723698  -317958.99071046
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29744743
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15307863 eV

  energy without entropy =    -2095.12486915  energy(sigma->0) =    -2095.13897389
  exchange ACFDT corr.  =        -0.57111456  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3114: real time      0.3133
    SETDIJ:  cpu time      2.6921: real time      2.7061
    TRIAL :  cpu time     85.5078: real time     86.1011
    CORREC:  cpu time     86.2671: real time     86.8461
    CHARGE:  cpu time      0.2568: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    175.0873: real time    176.2901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2109870E-04  (-0.1158926E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838748 magnetization       3.5767333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.39239659
  -exchange      EXHF   =      4799.83974058
  -V(xc)+E(xc)   XCENC  =      1966.96080623
  PAW double counting   =    318834.55941914  -317957.00293913
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29855066
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15309973 eV

  energy without entropy =    -2095.12489025  energy(sigma->0) =    -2095.13899499
  exchange ACFDT corr.  =        -0.57162640  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2463
    SETDIJ:  cpu time      2.6905: real time      2.7044
    TRIAL :  cpu time     85.6328: real time     86.2151
    CORREC:  cpu time     87.1315: real time     87.7290
    CHARGE:  cpu time      0.2609: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    175.9707: real time    177.1705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158932E-04  (-0.6194853E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838771 magnetization       3.5767371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38924187
  -exchange      EXHF   =      4799.83969924
  -V(xc)+E(xc)   XCENC  =      1966.96064110
  PAW double counting   =    318834.18051534  -317956.62385827
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30168756
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15311132 eV

  energy without entropy =    -2095.12490184  energy(sigma->0) =    -2095.13900658
  exchange ACFDT corr.  =        -0.57183358  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2451
    SETDIJ:  cpu time      2.6920: real time      2.7071
    TRIAL :  cpu time     85.6103: real time     86.1911
    CORREC:  cpu time     88.8459: real time     89.4591
    CHARGE:  cpu time      0.2570: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    177.6493: real time    178.8737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6193754E-05  (-0.3860408E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838836 magnetization       3.5767499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38943242
  -exchange      EXHF   =      4799.83981105
  -V(xc)+E(xc)   XCENC  =      1966.96064510
  PAW double counting   =    318834.11874694  -317956.56198219
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30172668
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15311751 eV

  energy without entropy =    -2095.12490803  energy(sigma->0) =    -2095.13901277
  exchange ACFDT corr.  =        -0.57186833  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2454
    SETDIJ:  cpu time      2.6893: real time      2.7031
    TRIAL :  cpu time     85.6059: real time     86.1932
    CORREC:  cpu time     86.8215: real time     87.4052
    CHARGE:  cpu time      0.2573: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.6255: real time    176.8168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3860448E-05  (-0.2655992E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838867 magnetization       3.5767597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.39011991
  -exchange      EXHF   =      4799.83991291
  -V(xc)+E(xc)   XCENC  =      1966.96069585
  PAW double counting   =    318833.82424643  -317956.26752055
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30115680
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15312137 eV

  energy without entropy =    -2095.12491189  energy(sigma->0) =    -2095.13901663
  exchange ACFDT corr.  =        -0.57182307  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2461
    SETDIJ:  cpu time      2.6939: real time      2.7081
    TRIAL :  cpu time     85.7403: real time     86.3342
    CORREC:  cpu time     86.6024: real time     87.1919
    CHARGE:  cpu time      0.2588: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    175.5515: real time    176.7553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656453E-05  (-0.2102082E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838810 magnetization       3.5767712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38854683
  -exchange      EXHF   =      4799.83982073
  -V(xc)+E(xc)   XCENC  =      1966.96068134
  PAW double counting   =    318833.42270486  -317955.86600194
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30260287
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15312403 eV

  energy without entropy =    -2095.12491455  energy(sigma->0) =    -2095.13901929
  exchange ACFDT corr.  =        -0.57173572  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2455
    SETDIJ:  cpu time      2.6908: real time      2.7046
    TRIAL :  cpu time     85.5656: real time     86.1483
    CORREC:  cpu time     86.6723: real time     87.2637
    CHARGE:  cpu time      0.2574: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.4310: real time    176.6335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2102409E-05  (-0.1457801E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838751 magnetization       3.5767826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38653044
  -exchange      EXHF   =      4799.83963135
  -V(xc)+E(xc)   XCENC  =      1966.96064308
  PAW double counting   =    318833.04471700  -317955.48798499
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30442283
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15312613 eV

  energy without entropy =    -2095.12491665  energy(sigma->0) =    -2095.13902139
  exchange ACFDT corr.  =        -0.57161363  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2469
    SETDIJ:  cpu time      2.6886: real time      2.7026
    TRIAL :  cpu time     85.6198: real time     86.1974
    CORREC:  cpu time     86.6655: real time     87.2217
    CHARGE:  cpu time      0.2625: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    175.4825: real time    176.6462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458151E-05  (-0.1011565E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838696 magnetization       3.5767918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38607021
  -exchange      EXHF   =      4799.83947359
  -V(xc)+E(xc)   XCENC  =      1966.96063113
  PAW double counting   =    318832.76038863  -317955.20367243
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30469900
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15312759 eV

  energy without entropy =    -2095.12491811  energy(sigma->0) =    -2095.13902285
  exchange ACFDT corr.  =        -0.57149079  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2454
    SETDIJ:  cpu time      2.6898: real time      2.7037
    TRIAL :  cpu time     85.6583: real time     86.2415
    CORREC:  cpu time     92.3263: real time     92.9222
    CHARGE:  cpu time      0.2608: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    181.1899: real time    182.3884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012593E-05  (-0.7427106E-06)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838647 magnetization       3.5767966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38628760
  -exchange      EXHF   =      4799.83934014
  -V(xc)+E(xc)   XCENC  =      1966.96062728
  PAW double counting   =    318832.54781962  -317954.99111498
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30433376
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15312860 eV

  energy without entropy =    -2095.12491912  energy(sigma->0) =    -2095.13902386
  exchange ACFDT corr.  =        -0.57138421  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2465
    SETDIJ:  cpu time      2.6975: real time      2.7103
    TRIAL :  cpu time     85.7214: real time     86.2584
    CORREC:  cpu time     86.5797: real time     87.1237
    EDDIAG:  cpu time     83.3135: real time     83.8322
    CHARGE:  cpu time      0.3053: real time      0.3076
    --------------------------------------------
      LOOP:  cpu time    258.8631: real time    260.4924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7432991E-06  (-0.4006749E-06)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9838634 magnetization       3.5767947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42392.56868892
  -Hartree energ DENC   =    -27108.38628220
  -exchange      EXHF   =      4799.83906427
  -V(xc)+E(xc)   XCENC  =      1966.96060562
  PAW double counting   =    318832.40321923  -317954.84649439
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30417769
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15312934 eV

  energy without entropy =    -2095.12491987  energy(sigma->0) =    -2095.13902461
  exchange ACFDT corr.  =        -0.57129089  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8868


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2721       2  -5.0877       3  -5.2855       4  -5.1843       5  -5.1190
       6  -5.1766       7  -5.1414       8  -5.2931       9  -5.2593      10  -5.1551
      11  -5.1704      12  -5.0786      13  -5.2095      14  -5.2417      15  -5.0938
      16  -5.2725      17 -70.7349      18 -70.7232      19 -70.6778      20 -70.7461
      21 -71.2178      22 -70.6718      23 -70.6873      24 -70.7170      25 -70.6730
      26 -70.9029      27 -70.7388      28 -70.6883      29 -70.7132      30 -70.7830
      31 -71.1234      32 -81.9669      33 -82.0163      34 -82.0762      35 -82.1214
      36 -82.0003      37 -81.9572      38 -82.0463      39 -82.0204      40 -82.1033
      41 -82.0932      42 -81.9670      43 -81.9308      44 -82.0832      45 -82.1773
      46 -81.9695      47 -81.9708      48 -82.0744      49 -82.1514      50 -81.9485
      51 -81.9962      52 -82.1549      53 -82.0207      54 -81.9525      55 -81.9499
      56 -81.9737      57 -81.9735      58 -82.1092      59 -81.9926      60 -81.9941
      61 -81.9889      62 -82.0356      63 -82.1477      64 -82.0475      65 -81.6670
      66 -81.5990      67 -81.6103      68 -81.6664      69 -81.8679      70 -81.5909
      71 -81.5978      72 -81.6105      73 -81.5537      74 -82.0943      75 -81.6468
      76 -81.6007      77 -81.6061      78 -81.6620      79 -82.3194      80 -63.4737
      81 -63.6474      82 -63.3678      83 -63.3702      84 -63.8575      85 -63.5481
      86 -63.4032      87 -63.3657      88 -63.3785      89 -63.4224      90 -63.4707
      91 -63.6454      92 -63.4132      93 -63.3609      94 -63.5126      95 -63.4320
      96 -64.5368      97 -64.3452      98 -64.2164      99 -64.2410     100 -64.3282
     101 -64.3930     102 -64.2105     103 -64.2217     104 -64.2309     105 -64.2004
     106 -64.5987     107 -64.2511     108 -64.2334     109 -64.2395     110 -64.2853
     111 -64.7046     112 -63.3918     113 -63.9116     114 -63.2781     115 -63.3428
     116 -63.7350     117 -63.3619     118 -63.2905     119 -63.2834     120 -63.2989
     121 -63.3215     122 -63.3968     123 -63.3898     124 -63.3401     125 -63.3017
     126 -63.4873     127 -63.4225     128 -64.3937     129 -64.2229     130 -64.1020
     131 -64.1394     132 -64.1720     133 -64.2514     134 -64.1163     135 -64.0947
     136 -64.1095     137 -64.0605     138 -64.4558     139 -64.1868     140 -64.1064
     141 -64.1036     142 -64.2085     143 -64.6067     144 -64.3410     145 -63.1082
     146 -63.0766     147 -63.0623     148 -63.1212     149 -63.5095     150 -63.0462
     151 -63.0621     152 -63.0875     153 -63.0214     154 -63.4348     155 -63.0979
     156 -63.0589     157 -63.0740     158 -63.1240     159 -64.1948     160 -64.1704
     161 -64.2614     162 -64.1659     163 -64.1960     164 -64.2279     165 -64.1452
     166 -64.1465     167 -64.1532     168 -64.2038     169 -64.1764     170 -64.1714
     171 -64.1043     172 -64.2097     173 -64.2286     174 -64.1324     175 -64.1989
     176 -63.0728     177 -63.0095     178 -64.3996     179 -63.1145     180 -63.0380
     181 -63.0534     182 -63.1119     183 -64.5449     184 -63.4219     185 -63.1188
     186 -63.0544     187 -63.0421     188 -63.1111     189 -63.4206     190 -63.0339
     191 -63.0622     192 -64.2284     193 -64.2005     194 -64.3333     195 -64.2648
     196 -64.2080     197 -64.2146     198 -64.2533     199 -64.3367     200 -64.3140
     201 -64.3820     202 -64.1670     203 -64.2021     204 -64.3880     205 -64.2977
     206 -64.1859     207 -64.1919     208 -42.7727



 E-fermi :  -1.4240     XC(G=0):  -6.3552     alpha+bet : -9.1563

 Fermi energy:        -1.3199904705

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8397      1.00000
      2     -23.7659      1.00000
      3     -23.7138      1.00000
      4     -23.6934      1.00000
      5     -23.6058      1.00000
      6     -23.5982      1.00000
      7     -23.5458      1.00000
      8     -23.5411      1.00000
      9     -23.4814      1.00000
     10     -23.3884      1.00000
     11     -23.3387      1.00000
     12     -23.2878      1.00000
     13     -23.2775      1.00000
     14     -23.2582      1.00000
     15     -23.2379      1.00000
     16     -23.2169      1.00000
     17     -23.0505      1.00000
     18     -23.0292      1.00000
     19     -23.0242      1.00000
     20     -22.9998      1.00000
     21     -22.9875      1.00000
     22     -22.9771      1.00000
     23     -22.9710      1.00000
     24     -22.9548      1.00000
     25     -22.9460      1.00000
     26     -22.9398      1.00000
     27     -22.9232      1.00000
     28     -22.9175      1.00000
     29     -22.7070      1.00000
     30     -22.6275      1.00000
     31     -22.5747      1.00000
     32     -22.5471      1.00000
     33     -22.4511      1.00000
     34     -22.4051      1.00000
     35     -22.3818      1.00000
     36     -22.3467      1.00000
     37     -22.3389      1.00000
     38     -22.3315      1.00000
     39     -22.3156      1.00000
     40     -22.3107      1.00000
     41     -22.2915      1.00000
     42     -22.2838      1.00000
     43     -22.2621      1.00000
     44     -22.2556      1.00000
     45     -22.1369      1.00000
     46     -21.9919      1.00000
     47     -21.9575      1.00000
     48     -21.9036      1.00000
     49     -21.8861      1.00000
     50     -21.8617      1.00000
     51     -21.8602      1.00000
     52     -21.8595      1.00000
     53     -21.8301      1.00000
     54     -21.8252      1.00000
     55     -21.8228      1.00000
     56     -21.8137      1.00000
     57     -21.8128      1.00000
     58     -21.7936      1.00000
     59     -21.7877      1.00000
     60     -21.7840      1.00000
     61     -21.7796      1.00000
     62     -21.7777      1.00000
     63     -21.7600      1.00000
     64     -21.7537      1.00000
     65     -21.7385      1.00000
     66     -21.7343      1.00000
     67     -21.7187      1.00000
     68     -21.6092      1.00000
     69     -21.5986      1.00000
     70     -21.5454      1.00000
     71     -21.5039      1.00000
     72     -21.4893      1.00000
     73     -21.4650      1.00000
     74     -21.4484      1.00000
     75     -21.4238      1.00000
     76     -21.3950      1.00000
     77     -21.3895      1.00000
     78     -21.3857      1.00000
     79     -21.3548      1.00000
     80     -21.3504      1.00000
     81     -21.3428      1.00000
     82     -21.3072      1.00000
     83     -21.3005      1.00000
     84     -21.2725      1.00000
     85     -21.2684      1.00000
     86     -21.2561      1.00000
     87     -21.2514      1.00000
     88     -21.1616      1.00000
     89     -21.1458      1.00000
     90     -21.0922      1.00000
     91     -21.0736      1.00000
     92     -21.0636      1.00000
     93     -21.0543      1.00000
     94     -21.0370      1.00000
     95     -21.0335      1.00000
     96     -21.0144      1.00000
     97     -21.0032      1.00000
     98     -20.9941      1.00000
     99     -20.9831      1.00000
    100     -20.9756      1.00000
    101     -20.9678      1.00000
    102     -20.9644      1.00000
    103     -20.9485      1.00000
    104     -20.9463      1.00000
    105     -20.9435      1.00000
    106     -20.9095      1.00000
    107     -20.9020      1.00000
    108     -20.8970      1.00000
    109     -20.8925      1.00000
    110     -20.8789      1.00000
    111     -20.8674      1.00000
    112     -20.8614      1.00000
    113     -20.8577      1.00000
    114     -20.8515      1.00000
    115     -20.8144      1.00000
    116     -20.8023      1.00000
    117     -20.7318      1.00000
    118     -20.7271      1.00000
    119     -20.6675      1.00000
    120     -20.6573      1.00000
    121     -20.6361      1.00000
    122     -20.6274      1.00000
    123     -20.5409      1.00000
    124     -20.5395      1.00000
    125     -20.4885      1.00000
    126     -20.4813      1.00000
    127     -20.4628      1.00000
    128     -20.4497      1.00000
    129     -13.5729      1.00000
    130     -13.5633      1.00000
    131     -13.5521      1.00000
    132     -13.5458      1.00000
    133     -13.5411      1.00000
    134     -13.5373      1.00000
    135     -13.5346      1.00000
    136     -13.5233      1.00000
    137     -13.5225      1.00000
    138     -13.5145      1.00000
    139     -13.5086      1.00000
    140     -13.5046      1.00000
    141     -13.5026      1.00000
    142     -13.4948      1.00000
    143     -13.4914      1.00000
    144     -13.4853      1.00000
    145     -13.4775      1.00000
    146     -13.4702      1.00000
    147     -13.4648      1.00000
    148     -13.4633      1.00000
    149     -13.4554      1.00000
    150     -13.4503      1.00000
    151     -13.4497      1.00000
    152     -13.4394      1.00000
    153     -13.4374      1.00000
    154     -13.4300      1.00000
    155     -13.4289      1.00000
    156     -13.4190      1.00000
    157     -13.4113      1.00000
    158     -13.4089      1.00000
    159     -13.3973      1.00000
    160     -13.3948      1.00000
    161     -13.3878      1.00000
    162     -13.3867      1.00000
    163     -13.3746      1.00000
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    761      12.2438      0.00000
    762      12.2650      0.00000
    763      12.2785      0.00000
    764      12.2971      0.00000
    765      12.3239      0.00000
    766      12.3442      0.00000
    767      12.3955      0.00000
    768      12.4851      0.00000
 Fermi energy:        -1.4239566723

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8021      1.00000
      2     -23.7640      1.00000
      3     -23.7158      1.00000
      4     -23.6870      1.00000
      5     -23.5982      1.00000
      6     -23.5960      1.00000
      7     -23.5432      1.00000
      8     -23.5391      1.00000
      9     -23.4358      1.00000
     10     -23.3971      1.00000
     11     -23.3435      1.00000
     12     -23.2829      1.00000
     13     -23.2710      1.00000
     14     -23.2546      1.00000
     15     -23.2326      1.00000
     16     -23.2140      1.00000
     17     -23.0408      1.00000
     18     -23.0241      1.00000
     19     -23.0158      1.00000
     20     -23.0047      1.00000
     21     -22.9872      1.00000
     22     -22.9717      1.00000
     23     -22.9629      1.00000
     24     -22.9518      1.00000
     25     -22.9480      1.00000
     26     -22.9364      1.00000
     27     -22.9185      1.00000
     28     -22.9143      1.00000
     29     -22.6483      1.00000
     30     -22.6246      1.00000
     31     -22.5749      1.00000
     32     -22.5406      1.00000
     33     -22.4336      1.00000
     34     -22.3920      1.00000
     35     -22.3699      1.00000
     36     -22.3434      1.00000
     37     -22.3347      1.00000
     38     -22.3277      1.00000
     39     -22.3139      1.00000
     40     -22.3064      1.00000
     41     -22.2938      1.00000
     42     -22.2811      1.00000
     43     -22.2621      1.00000
     44     -22.2464      1.00000
     45     -21.9831      1.00000
     46     -21.9640      1.00000
     47     -21.9097      1.00000
     48     -21.8787      1.00000
     49     -21.8622      1.00000
     50     -21.8552      1.00000
     51     -21.8502      1.00000
     52     -21.8299      1.00000
     53     -21.8238      1.00000
     54     -21.8213      1.00000
     55     -21.8150      1.00000
     56     -21.8128      1.00000
     57     -21.7928      1.00000
     58     -21.7874      1.00000
     59     -21.7813      1.00000
     60     -21.7781      1.00000
     61     -21.7637      1.00000
     62     -21.7574      1.00000
     63     -21.7528      1.00000
     64     -21.7383      1.00000
     65     -21.7343      1.00000
     66     -21.7187      1.00000
     67     -21.6364      1.00000
     68     -21.5899      1.00000
     69     -21.5593      1.00000
     70     -21.5030      1.00000
     71     -21.4765      1.00000
     72     -21.4530      1.00000
     73     -21.4320      1.00000
     74     -21.3965      1.00000
     75     -21.3858      1.00000
     76     -21.3670      1.00000
     77     -21.3551      1.00000
     78     -21.3406      1.00000
     79     -21.3076      1.00000
     80     -21.2731      1.00000
     81     -21.2715      1.00000
     82     -21.2674      1.00000
     83     -21.2485      1.00000
     84     -21.2398      1.00000
     85     -21.2123      1.00000
     86     -21.1852      1.00000
     87     -21.1589      1.00000
     88     -21.1355      1.00000
     89     -21.1082      1.00000
     90     -21.0816      1.00000
     91     -21.0633      1.00000
     92     -21.0620      1.00000
     93     -21.0490      1.00000
     94     -21.0334      1.00000
     95     -21.0143      1.00000
     96     -21.0086      1.00000
     97     -21.0014      1.00000
     98     -20.9919      1.00000
     99     -20.9786      1.00000
    100     -20.9736      1.00000
    101     -20.9640      1.00000
    102     -20.9597      1.00000
    103     -20.9451      1.00000
    104     -20.9434      1.00000
    105     -20.9184      1.00000
    106     -20.8972      1.00000
    107     -20.8964      1.00000
    108     -20.8921      1.00000
    109     -20.8783      1.00000
    110     -20.8678      1.00000
    111     -20.8612      1.00000
    112     -20.8576      1.00000
    113     -20.8543      1.00000
    114     -20.8507      1.00000
    115     -20.8139      1.00000
    116     -20.8021      1.00000
    117     -20.7314      1.00000
    118     -20.7268      1.00000
    119     -20.6651      1.00000
    120     -20.6573      1.00000
    121     -20.6361      1.00000
    122     -20.6273      1.00000
    123     -20.5407      1.00000
    124     -20.5391      1.00000
    125     -20.4859      1.00000
    126     -20.4815      1.00000
    127     -20.4628      1.00000
    128     -20.4497      1.00000
    129     -13.5730      1.00000
    130     -13.5637      1.00000
    131     -13.5521      1.00000
    132     -13.5458      1.00000
    133     -13.5411      1.00000
    134     -13.5374      1.00000
    135     -13.5346      1.00000
    136     -13.5233      1.00000
    137     -13.5221      1.00000
    138     -13.5144      1.00000
    139     -13.5087      1.00000
    140     -13.5047      1.00000
    141     -13.5029      1.00000
    142     -13.4942      1.00000
    143     -13.4914      1.00000
    144     -13.4855      1.00000
    145     -13.4779      1.00000
    146     -13.4702      1.00000
    147     -13.4648      1.00000
    148     -13.4634      1.00000
    149     -13.4554      1.00000
    150     -13.4500      1.00000
    151     -13.4497      1.00000
    152     -13.4395      1.00000
    153     -13.4374      1.00000
    154     -13.4300      1.00000
    155     -13.4288      1.00000
    156     -13.4190      1.00000
    157     -13.4113      1.00000
    158     -13.4089      1.00000
    159     -13.3973      1.00000
    160     -13.3948      1.00000
    161     -13.3878      1.00000
    162     -13.3865      1.00000
    163     -13.3745      1.00000
    164     -13.3734      1.00000
    165     -13.3731      1.00000
    166     -13.3681      1.00000
    167     -13.3587      1.00000
    168     -13.3578      1.00000
    169     -13.3531      1.00000
    170     -13.3421      1.00000
    171     -13.3399      1.00000
    172     -13.3326      1.00000
    173     -13.3229      1.00000
    174     -13.3018      1.00000
    175     -13.2917      1.00000
    176     -13.2828      1.00000
    177     -11.5758      1.00000
    178     -11.4655      1.00000
    179     -11.3777      1.00000
    180     -11.3444      1.00000
    181     -10.9597      1.00000
    182     -10.9459      1.00000
    183     -10.8379      1.00000
    184     -10.8147      1.00000
    185     -10.8096      1.00000
    186     -10.7814      1.00000
    187     -10.7126      1.00000
    188     -10.7051      1.00000
    189     -10.6548      1.00000
    190     -10.5938      1.00000
    191     -10.5440      1.00000
    192     -10.4906      1.00000
    193     -10.1710      1.00000
    194     -10.1164      1.00000
    195     -10.1011      1.00000
    196     -10.0508      1.00000
    197     -10.0342      1.00000
    198      -9.9976      1.00000
    199      -9.9515      1.00000
    200      -9.9089      1.00000
    201      -9.8336      1.00000
    202      -9.8130      1.00000
    203      -9.7710      1.00000
    204      -9.7658      1.00000
    205      -9.2620      1.00000
    206      -9.0579      1.00000
    207      -9.0069      1.00000
    208      -8.9636      1.00000
    209      -8.9202      1.00000
    210      -8.8885      1.00000
    211      -8.8220      1.00000
    212      -8.8147      1.00000
    213      -8.7892      1.00000
    214      -8.7742      1.00000
    215      -8.7578      1.00000
    216      -8.6665      1.00000
    217      -8.6183      1.00000
    218      -8.4753      1.00000
    219      -8.4156      1.00000
    220      -8.3728      1.00000
    221      -8.2174      1.00000
    222      -8.1931      1.00000
    223      -8.1426      1.00000
    224      -8.0936      1.00000
    225      -8.0441      1.00000
    226      -8.0071      1.00000
    227      -7.9914      1.00000
    228      -7.9746      1.00000
    229      -7.9577      1.00000
    230      -7.9090      1.00000
    231      -7.8948      1.00000
    232      -7.8837      1.00000
    233      -7.8530      1.00000
    234      -7.8373      1.00000
    235      -7.8115      1.00000
    236      -7.8106      1.00000
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    238      -7.7688      1.00000
    239      -7.7234      1.00000
    240      -7.7086      1.00000
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    243      -7.6289      1.00000
    244      -7.5874      1.00000
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    256      -7.2674      1.00000
    257      -7.1489      1.00000
    258      -7.0270      1.00000
    259      -6.8855      1.00000
    260      -6.8620      1.00000
    261      -6.8119      1.00000
    262      -6.7965      1.00000
    263      -6.7852      1.00000
    264      -6.7745      1.00000
    265      -6.7671      1.00000
    266      -6.7383      1.00000
    267      -6.7192      1.00000
    268      -6.6952      1.00000
    269      -6.6868      1.00000
    270      -6.6645      1.00000
    271      -6.6461      1.00000
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    275      -6.5498      1.00000
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    279      -6.4986      1.00000
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    300      -6.0462      1.00000
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    572       7.2528      0.00000
    573       7.3194      0.00000
    574       7.3904      0.00000
    575       7.4223      0.00000
    576       7.5365      0.00000
    577       7.5576      0.00000
    578       7.5735      0.00000
    579       7.9462      0.00000
    580       8.2871      0.00000
    581       8.3480      0.00000
    582       8.3910      0.00000
    583       8.3973      0.00000
    584       8.4151      0.00000
    585       8.4440      0.00000
    586       8.4646      0.00000
    587       8.5615      0.00000
    588       8.5758      0.00000
    589       8.6059      0.00000
    590       8.6536      0.00000
    591       8.7020      0.00000
    592       8.7847      0.00000
    593       8.8477      0.00000
    594       8.8649      0.00000
    595       8.8824      0.00000
    596       8.9752      0.00000
    597       9.0133      0.00000
    598       9.0814      0.00000
    599       9.1225      0.00000
    600       9.1253      0.00000
    601       9.1694      0.00000
    602       9.2049      0.00000
    603       9.2361      0.00000
    604       9.2521      0.00000
    605       9.2652      0.00000
    606       9.2703      0.00000
    607       9.2889      0.00000
    608       9.2938      0.00000
    609       9.3358      0.00000
    610       9.3642      0.00000
    611       9.3718      0.00000
    612       9.4033      0.00000
    613       9.4079      0.00000
    614       9.4126      0.00000
    615       9.4203      0.00000
    616       9.4266      0.00000
    617       9.4744      0.00000
    618       9.4978      0.00000
    619       9.4990      0.00000
    620       9.5432      0.00000
    621       9.5871      0.00000
    622       9.6067      0.00000
    623       9.6146      0.00000
    624       9.6426      0.00000
    625       9.6650      0.00000
    626       9.6836      0.00000
    627       9.7078      0.00000
    628       9.7257      0.00000
    629       9.7440      0.00000
    630       9.7566      0.00000
    631       9.7754      0.00000
    632       9.7893      0.00000
    633       9.8012      0.00000
    634       9.8106      0.00000
    635       9.8203      0.00000
    636       9.8228      0.00000
    637       9.8374      0.00000
    638       9.8473      0.00000
    639       9.8805      0.00000
    640       9.8992      0.00000
    641       9.9334      0.00000
    642       9.9415      0.00000
    643       9.9532      0.00000
    644       9.9844      0.00000
    645       9.9924      0.00000
    646      10.0613      0.00000
    647      10.0931      0.00000
    648      10.1077      0.00000
    649      10.1304      0.00000
    650      10.1407      0.00000
    651      10.1814      0.00000
    652      10.2041      0.00000
    653      10.2181      0.00000
    654      10.2396      0.00000
    655      10.2618      0.00000
    656      10.2659      0.00000
    657      10.3174      0.00000
    658      10.3266      0.00000
    659      10.3315      0.00000
    660      10.3403      0.00000
    661      10.3612      0.00000
    662      10.3688      0.00000
    663      10.3889      0.00000
    664      10.3957      0.00000
    665      10.4204      0.00000
    666      10.4343      0.00000
    667      10.5081      0.00000
    668      10.5276      0.00000
    669      10.5393      0.00000
    670      10.5633      0.00000
    671      10.5701      0.00000
    672      10.5718      0.00000
    673      10.5792      0.00000
    674      10.5970      0.00000
    675      10.6083      0.00000
    676      10.6209      0.00000
    677      10.6536      0.00000
    678      10.6801      0.00000
    679      10.6904      0.00000
    680      10.7040      0.00000
    681      10.7136      0.00000
    682      10.7158      0.00000
    683      10.7549      0.00000
    684      10.7707      0.00000
    685      10.8181      0.00000
    686      10.8693      0.00000
    687      10.8948      0.00000
    688      10.8972      0.00000
    689      10.9208      0.00000
    690      10.9447      0.00000
    691      10.9509      0.00000
    692      10.9654      0.00000
    693      10.9701      0.00000
    694      11.0107      0.00000
    695      11.0170      0.00000
    696      11.0310      0.00000
    697      11.0389      0.00000
    698      11.0596      0.00000
    699      11.1279      0.00000
    700      11.1739      0.00000
    701      11.1799      0.00000
    702      11.1968      0.00000
    703      11.2154      0.00000
    704      11.2278      0.00000
    705      11.2433      0.00000
    706      11.2746      0.00000
    707      11.2774      0.00000
    708      11.3156      0.00000
    709      11.3484      0.00000
    710      11.3786      0.00000
    711      11.4020      0.00000
    712      11.4177      0.00000
    713      11.4214      0.00000
    714      11.4364      0.00000
    715      11.4730      0.00000
    716      11.4885      0.00000
    717      11.5125      0.00000
    718      11.5215      0.00000
    719      11.5330      0.00000
    720      11.5367      0.00000
    721      11.5491      0.00000
    722      11.6017      0.00000
    723      11.6076      0.00000
    724      11.6394      0.00000
    725      11.6491      0.00000
    726      11.6608      0.00000
    727      11.6754      0.00000
    728      11.6984      0.00000
    729      11.7504      0.00000
    730      11.7561      0.00000
    731      11.8117      0.00000
    732      11.8189      0.00000
    733      11.8417      0.00000
    734      11.8577      0.00000
    735      11.8646      0.00000
    736      11.8687      0.00000
    737      11.8793      0.00000
    738      11.8848      0.00000
    739      11.9117      0.00000
    740      11.9319      0.00000
    741      11.9414      0.00000
    742      11.9653      0.00000
    743      11.9733      0.00000
    744      11.9770      0.00000
    745      12.0056      0.00000
    746      12.0203      0.00000
    747      12.0259      0.00000
    748      12.0385      0.00000
    749      12.0574      0.00000
    750      12.0680      0.00000
    751      12.0958      0.00000
    752      12.1033      0.00000
    753      12.1177      0.00000
    754      12.1224      0.00000
    755      12.1469      0.00000
    756      12.1611      0.00000
    757      12.1711      0.00000
    758      12.1919      0.00000
    759      12.2198      0.00000
    760      12.2422      0.00000
    761      12.2486      0.00000
    762      12.2674      0.00000
    763      12.2849      0.00000
    764      12.3093      0.00000
    765      12.3259      0.00000
    766      12.3485      0.00000
    767      12.3991      0.00000
    768      12.4440      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.747   0.054  -0.145  -0.759  -0.060   0.133   0.012   0.003   0.011  -0.004   0.022  -0.004  -0.002
  0.054   2.598  -0.016  -0.060  -0.621   0.012  -0.065   0.001  -0.005   0.026  -0.017  -0.000  -0.009
 -0.145  -0.016   2.505   0.133   0.012  -0.531   0.037  -0.001  -0.016  -0.004  -0.012  -0.026   0.009
 -0.759  -0.060   0.133   0.781   0.066  -0.120  -0.009  -0.001  -0.009   0.001  -0.019   0.004   0.002
 -0.060  -0.621   0.012   0.066   0.655  -0.007   0.073   0.004   0.004  -0.025   0.013   0.001   0.008
  0.133   0.012  -0.531  -0.120  -0.007   0.570  -0.041  -0.002   0.013   0.004   0.010   0.021  -0.006
  0.012  -0.065   0.037  -0.009   0.073  -0.041   0.231   0.012  -0.010   0.006  -0.001  -0.000  -0.009
  0.003   0.001  -0.001  -0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.016  -0.009   0.004   0.013  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.004   0.026  -0.004   0.001  -0.025   0.004   0.006   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.022  -0.017  -0.012  -0.019   0.013   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.000  -0.026   0.004   0.001   0.021  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.002  -0.009   0.009   0.002   0.008  -0.006  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.033   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.424   0.470   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.424   0.470   0.000   0.893
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.023   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.025   0.000   1.689
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   41        0.663   1.024   0.000   1.687
   42        0.664   1.025   0.000   1.689
   43        0.664   1.025   0.000   1.689
   44        0.666   1.031   0.000   1.697
   45        0.664   1.027   0.000   1.691
   46        0.663   1.024   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.666   1.028   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.666   1.029   0.000   1.696
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.665   1.027   0.000   1.692
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.031   0.000   1.700
   65        0.668   1.028   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.666   1.027   0.000   1.693
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.692
   72        0.667   1.026   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.668   1.035   0.000   1.703
   80        1.558   3.701   0.000   5.259
   81        1.556   3.699   0.000   5.255
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.562   3.642   0.000   5.204
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.253
   87        1.557   3.698   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.253
   91        1.556   3.696   0.000   5.252
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.731   0.000   5.288
  101        1.557   3.729   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.724   0.000   5.283
  107        1.557   3.732   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.287
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.202
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.693   0.000   5.251
  117        1.558   3.703   0.000   5.260
  118        1.557   3.703   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.261
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.258
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.748   0.000   5.303
  136        1.556   3.748   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.751   0.000   5.307
  143        1.557   3.750   0.000   5.307
  144        1.570   3.588   0.000   5.159
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.246
  149        1.561   3.681   0.000   5.242
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.686   0.000   5.245
  158        1.559   3.686   0.000   5.245
  159        1.566   3.639   0.000   5.204
  160        1.562   3.725   0.000   5.286
  161        1.562   3.722   0.000   5.283
  162        1.561   3.723   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.693   0.000   5.253
  178        1.571   3.587   0.000   5.158
  179        1.559   3.694   0.000   5.253
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.569   3.615   0.000   5.184
  184        1.560   3.694   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.252
  189        1.560   3.689   0.000   5.249
  190        1.559   3.694   0.000   5.253
  191        1.559   3.693   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.295
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.738   0.000   5.297
  202        1.559   3.732   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.734   0.000   5.293
  205        1.561   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.461   0.707   5.772   6.940
--------------------------------------------------
tot        238.808 628.492   6.272 873.572



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.002   0.000  -0.003
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.008
   45       -0.000  -0.000   0.000  -0.001
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.002
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.002   0.000   0.002
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.002
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.006   0.000   0.006
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.010
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.003   0.000   0.003
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.002   0.000   0.002
  116        0.001   0.030   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.002   0.000   0.002
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.032   0.000   0.033
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.003   0.133   0.000   0.136
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.004   0.203   0.000   0.208
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.019   0.000   0.020
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.088   4.169
--------------------------------------------------
tot          0.061   0.659   4.088   4.808

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    173.5633: real time    174.7832
    FORNL :  cpu time      0.6590: real time      0.6624
    STRESS:  cpu time      2.1049: real time      2.1170
    FORCOR:  cpu time      0.2127: real time      0.2138
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14524.07483-13327.06072-14542.09448   327.34379  -213.21445   890.09867
  Hartree  8694.56183  9751.46865  8662.35572   204.86879  -165.97492   708.23246
  E(xc)   -3261.02684 -3256.96633 -3259.85762    -0.99722    -0.07281     0.28715
  Local  -10015.72421-12243.75388 -9941.01365  -527.21140   384.01890 -1594.84893
  n-local  -530.47402  -581.62760  -551.11763    13.19510     0.33648    -3.27242
  augment   651.91689   657.54564   653.70203    -3.89798     0.17141    -0.85817
  Kinetic 19620.83064 19628.38746 19622.00619   -11.34982     6.82024    -1.32789
  Fock    -3082.85175 -3078.41504 -3082.23278     0.38602    -1.35029     0.94604
  -------------------------------------------------------------------------------------
  Total     -49.62192   -53.20144   -41.03183     2.33727    10.73456    -0.74309
  in kB     -26.23217   -28.12445   -21.69110     1.23558     5.67473    -0.39283
  external pressure =      -25.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.360E+01 -.200E+02 0.306E+02   -.395E+01 0.203E+02 -.300E+02   0.252E+00 -.122E+00 -.463E+00
   0.223E+01 -.655E+01 0.194E+02   -.260E+01 0.631E+01 -.188E+02   0.268E+00 0.183E+00 -.370E+00
   -.693E+01 0.153E+02 0.317E+02   0.695E+01 -.160E+02 -.313E+02   0.277E-01 0.459E+00 -.304E+00
   0.270E+01 -.839E+01 0.291E+02   -.323E+01 0.790E+01 -.286E+02   0.336E+00 0.330E+00 -.384E+00
   0.521E+01 -.653E+01 0.302E+02   -.550E+01 0.634E+01 -.296E+02   0.208E+00 0.154E+00 -.454E+00
   0.504E+01 -.140E+01 0.245E+02   -.534E+01 0.145E+01 -.239E+02   0.219E+00 -.226E-03 -.413E+00
   0.606E+01 -.336E+01 0.275E+02   -.660E+01 0.298E+01 -.270E+02   0.365E+00 0.263E+00 -.362E+00
   0.800E+01 -.849E+01 0.262E+02   -.786E+01 0.778E+01 -.258E+02   -.327E-01 0.459E+00 -.330E+00
   -.390E+00 0.201E+01 -.224E+02   0.634E+00 -.165E+01 0.221E+02   -.183E+00 -.258E+00 0.271E+00
   -.452E+00 0.734E+01 -.283E+02   0.720E+00 -.703E+01 0.278E+02   -.195E+00 -.221E+00 0.340E+00
   -.448E+01 0.951E+01 -.252E+02   0.478E+01 -.947E+01 0.245E+02   -.211E+00 -.573E-01 0.509E+00
   -.301E+01 0.598E+01 -.269E+02   0.333E+01 -.573E+01 0.263E+02   -.237E+00 -.187E+00 0.404E+00
   -.818E+01 0.128E+01 -.225E+02   0.857E+01 -.941E+00 0.220E+02   -.272E+00 -.245E+00 0.320E+00
   -.164E+02 0.133E+02 -.523E+02   0.166E+02 -.128E+02 0.520E+02   -.157E+00 -.335E+00 0.283E+00
   -.343E+01 0.835E+01 -.269E+02   0.377E+01 -.810E+01 0.264E+02   -.249E+00 -.196E+00 0.410E+00
   -.492E+01 -.145E+01 -.288E+02   0.528E+01 0.118E+01 0.281E+02   -.253E+00 0.115E+00 0.523E+00
   -.142E+02 -.429E+01 -.613E+01   0.132E+02 0.397E+01 0.523E+01   0.106E+01 0.348E+00 0.933E+00
   -.119E+02 -.713E+01 -.623E+01   0.112E+02 0.644E+01 0.532E+01   0.720E+00 0.758E+00 0.934E+00
   -.119E+02 -.733E+01 -.618E+01   0.112E+02 0.658E+01 0.539E+01   0.766E+00 0.808E+00 0.819E+00
   -.109E+02 -.836E+01 -.492E+01   0.103E+02 0.764E+01 0.419E+01   0.549E+00 0.774E+00 0.746E+00
   -.107E+02 -.482E+01 -.696E+01   0.108E+02 0.539E+01 0.667E+01   0.116E-01 -.437E+00 0.309E+00
   -.116E+02 -.599E+01 -.503E+01   0.108E+02 0.533E+01 0.426E+01   0.775E+00 0.716E+00 0.792E+00
   -.119E+02 -.675E+01 -.548E+01   0.111E+02 0.612E+01 0.472E+01   0.777E+00 0.690E+00 0.785E+00
   0.126E+02 0.775E+01 0.648E+01   -.118E+02 -.705E+01 -.562E+01   -.796E+00 -.744E+00 -.876E+00
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   -.136E+02 -.874E+01 0.150E+03   0.191E+02 0.916E+01 -.175E+03   -.448E+01 -.336E+00 0.203E+02
   -.252E+02 -.206E+02 0.151E+03   0.290E+02 0.220E+02 -.176E+03   -.310E+01 -.119E+01 0.202E+02
   -.123E+02 -.873E+01 0.144E+03   0.175E+02 0.102E+02 -.169E+03   -.419E+01 -.121E+01 0.202E+02
   -.119E+02 -.608E+01 0.148E+03   0.168E+02 0.644E+01 -.173E+03   -.396E+01 -.284E+00 0.201E+02
   -.128E+02 -.950E+01 0.147E+03   0.179E+02 0.942E+01 -.172E+03   -.415E+01 0.650E-01 0.203E+02
   -.106E+03 0.387E+02 -.545E+01   0.126E+03 -.451E+02 0.893E+01   -.162E+02 0.525E+01 -.279E+01
   -.106E+03 0.403E+02 -.920E+01   0.126E+03 -.469E+02 0.126E+02   -.162E+02 0.536E+01 -.277E+01
   -.664E+02 0.124E+03 0.438E+02   0.872E+02 -.131E+03 -.408E+02   -.169E+02 0.621E+01 -.244E+01
   -.109E+03 0.435E+02 -.615E+01   0.129E+03 -.504E+02 0.973E+01   -.161E+02 0.564E+01 -.288E+01
   -.108E+03 0.418E+02 -.441E+01   0.128E+03 -.483E+02 0.778E+01   -.163E+02 0.530E+01 -.272E+01
   -.108E+03 0.425E+02 -.852E+01   0.128E+03 -.491E+02 0.120E+02   -.163E+02 0.535E+01 -.277E+01
   -.110E+03 0.451E+02 -.470E+01   0.130E+03 -.520E+02 0.809E+01   -.168E+02 0.565E+01 -.273E+01
   -.108E+03 0.427E+02 -.644E+01   0.128E+03 -.487E+02 0.939E+01   -.164E+02 0.493E+01 -.238E+01
   0.116E+03 -.466E+02 0.220E+02   -.137E+03 0.523E+02 -.249E+02   0.171E+02 -.463E+01 0.237E+01
   0.109E+03 -.354E+02 0.358E+01   -.129E+03 0.416E+02 -.723E+01   0.162E+02 -.500E+01 0.294E+01
   0.108E+03 -.397E+02 0.704E+01   -.128E+03 0.462E+02 -.102E+02   0.163E+02 -.535E+01 0.257E+01
   0.108E+03 -.429E+02 0.554E+01   -.128E+03 0.492E+02 -.911E+01   0.163E+02 -.514E+01 0.288E+01
   0.106E+03 -.455E+02 0.878E+01   -.126E+03 0.522E+02 -.122E+02   0.163E+02 -.543E+01 0.273E+01
   0.105E+03 -.403E+02 0.110E+01   -.124E+03 0.471E+02 -.388E+01   0.159E+02 -.550E+01 0.224E+01
   0.107E+03 -.408E+02 0.577E+01   -.127E+03 0.474E+02 -.908E+01   0.163E+02 -.532E+01 0.267E+01
   0.105E+03 -.467E+02 0.490E+01   -.125E+03 0.534E+02 -.842E+01   0.161E+02 -.546E+01 0.285E+01
   -.678E+02 -.577E+02 0.738E+02   0.819E+02 0.637E+02 -.874E+02   -.114E+02 -.484E+01 0.110E+02
   -.728E+02 -.476E+02 0.731E+02   0.867E+02 0.541E+02 -.867E+02   -.113E+02 -.524E+01 0.109E+02
   -.723E+02 -.342E+02 0.718E+02   0.861E+02 0.415E+02 -.856E+02   -.112E+02 -.592E+01 0.112E+02
   -.744E+02 -.489E+02 0.797E+02   0.878E+02 0.559E+02 -.933E+02   -.108E+02 -.570E+01 0.110E+02
   -.765E+02 -.519E+02 0.740E+02   0.904E+02 0.581E+02 -.872E+02   -.112E+02 -.503E+01 0.107E+02
   -.752E+02 -.460E+02 0.740E+02   0.892E+02 0.524E+02 -.876E+02   -.113E+02 -.515E+01 0.111E+02
   -.736E+02 -.447E+02 0.730E+02   0.873E+02 0.514E+02 -.863E+02   -.111E+02 -.545E+01 0.107E+02
   -.740E+02 -.496E+02 0.763E+02   0.882E+02 0.567E+02 -.895E+02   -.115E+02 -.570E+01 0.107E+02
   0.766E+02 0.460E+02 -.733E+02   -.907E+02 -.527E+02 0.869E+02   0.114E+02 0.538E+01 -.110E+02
   0.888E+02 0.481E+02 -.770E+02   -.102E+03 -.551E+02 0.893E+02   0.110E+02 0.570E+01 -.989E+01
   0.734E+02 0.512E+02 -.720E+02   -.874E+02 -.578E+02 0.854E+02   0.113E+02 0.536E+01 -.109E+02
   0.731E+02 0.496E+02 -.746E+02   -.871E+02 -.563E+02 0.880E+02   0.113E+02 0.548E+01 -.109E+02
   0.726E+02 0.469E+02 -.751E+02   -.861E+02 -.539E+02 0.885E+02   0.109E+02 0.566E+01 -.109E+02
   0.614E+02 0.450E+02 -.817E+02   -.756E+02 -.514E+02 0.958E+02   0.115E+02 0.525E+01 -.114E+02
   0.737E+02 0.480E+02 -.745E+02   -.876E+02 -.543E+02 0.880E+02   0.113E+02 0.515E+01 -.110E+02
   0.743E+02 0.469E+02 -.756E+02   -.881E+02 -.534E+02 0.892E+02   0.112E+02 0.526E+01 -.110E+02
   -.294E+02 -.220E+02 -.124E+02   0.298E+02 0.213E+02 0.131E+02   -.141E+00 0.683E+00 -.422E+00
 -----------------------------------------------------------------------------------------------
   -.703E+00 -.734E+00 0.218E+01   0.608E-12 0.231E-12 0.405E-12   0.968E+00 0.278E+00 -.160E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59879      2.67380      4.97379        -0.004839      0.096467      0.026740
      1.61331     -1.00352     11.87723        -0.006636      0.012120      0.015706
      1.82273     10.14593      4.96511         0.058666     -0.072580     -0.037656
     -0.18618      6.50308     11.86946        -0.060721     -0.032955      0.007410
     10.92848      2.64604      4.98132        -0.004318      0.009586      0.017826
      8.94771     -0.99190     11.85820        -0.000746      0.048674      0.003833
      9.12564     10.14341      4.98582        -0.038893     -0.023361      0.003285
      7.15161      6.50260     11.84030         0.087403     -0.078762     -0.010448
     -0.06357      1.22993      1.89664        -0.001999      0.013019      0.043418
     -2.03762     -2.43819      8.79405         0.003377      0.009654      0.008049
     -1.87462      8.72082      1.88450         0.011156     -0.035915     -0.025848
     -3.84965      5.08975      8.78409         0.000819     -0.008671     -0.005254
      7.26494      1.22397      1.91259         0.014760      0.008100      0.013966
      5.29231     -2.41669      8.79308         0.004618      0.028694      0.056530
      5.46849      8.73867      1.89506         0.000975     -0.009906     -0.006624
      3.47202      5.07064      8.78055         0.018277     -0.098287     -0.045711
      1.86173     -5.25177     12.33820        -0.027624     -0.006841     -0.005492
      2.03433      5.94581      5.46859        -0.014345      0.006644     -0.014601
      0.05509      2.29418     12.33864        -0.018332     -0.002086     -0.006979
     11.19184     -1.59477      5.45774        -0.011196      0.000496     -0.007397
      9.19510     -5.21419     12.35006         0.083277      0.133304      0.013088
      9.36113      5.93467      5.46071        -0.006933     -0.003685     -0.008070
      7.38167      2.28197     12.34204        -0.008753     -0.001919     -0.002937
     -0.29859      5.45171      1.42005         0.024977      0.008902      0.022092
     -2.28029      1.81278      8.29724         0.013809     -0.002750      0.006418
     -2.12170     12.96065      1.39428        -0.005006      0.001453     -0.010233
     -4.09373      9.29688      8.30231         0.017032     -0.000114      0.006225
      7.02042      5.44540      1.42696         0.002235     -0.000458      0.013907
      5.04190      1.78664      8.30662         0.007314      0.001380     -0.000911
      5.22783     12.96333      1.41819        -0.004910      0.008813      0.018556
      3.22875      9.34735      8.26756         0.017153      0.073943     -0.041742
      3.83048      5.40733      1.16616        -0.003742     -0.002861     -0.004255
      1.83829      1.76486      8.06525        -0.008969     -0.007526     -0.004662
      2.03031     12.90278      1.17257         0.040210      0.012423      0.008608
      0.02480      9.28899      8.03092         0.028940     -0.024785     -0.000888
     11.15581      5.39621      1.17394        -0.005719     -0.006469     -0.005564
      9.18623      1.74687      8.06262         0.016063     -0.008601     -0.026471
      9.34780     12.91422      1.16549        -0.014212     -0.000062      0.007967
      7.37008      9.24423      8.06060        -0.002880     -0.001068      0.007953
     -0.28330     -1.51214      5.71915         0.004263      0.026959      0.010781
     -2.27180     -5.16601     12.56319        -0.012028     -0.013824      0.015584
     -2.09871      5.98186      5.70601         0.001077      0.014001      0.015132
     -4.07502      2.33872     12.58258         0.057995     -0.006940      0.004363
      7.11684     -1.53430      5.71504         0.008090      0.044572     -0.031345
      5.04269     -5.17467     12.59482        -0.032938      0.031115      0.031035
      5.22769      5.98559      5.71427        -0.009877      0.007718      0.001074
      3.24851      2.33946     12.58311        -0.015670     -0.000417      0.003838
      3.77526      2.43774      1.04696         0.030468     -0.035879      0.018751
      1.74710     -1.21762      8.03104        -0.030172      0.005667      0.017793
      1.97505      9.92794      1.07455         0.016895      0.003204     -0.009438
     -0.02218      6.29845      7.95531         0.017752      0.013829     -0.012672
     11.09926      2.40669      1.08577        -0.003965     -0.004010     -0.024921
      9.17243     -1.23268      7.96645        -0.016488     -0.009554      0.000405
      9.30150      9.92647      1.07389        -0.045682     -0.003977      0.029780
      7.31610      6.26763      7.95619         0.005575      0.011612     -0.021444
     -0.23194      1.46394      5.80787         0.010059      0.021904      0.003882
     -2.22314     -2.18410     12.67666        -0.001846      0.007968      0.023024
     -2.05956      8.95785      5.80197         0.025065      0.008885      0.013987
     -4.02554      5.31587     12.68155         0.042049      0.008678     -0.003055
      7.08960      1.45186      5.81808         0.016204     -0.015648     -0.026869
      5.10005     -2.19689     12.69068        -0.013514      0.003150      0.012847
      5.29374      8.97205      5.80128        -0.012341     -0.017407     -0.002656
      3.29725      5.31662     12.68162        -0.033681     -0.044836      0.037759
      3.62648     -0.18615      2.67326         0.020766     -0.034988     -0.023107
      1.63152     -3.85164      9.63075        -0.000896     -0.026114      0.025397
      1.83237      7.32104      2.74233        -0.018601     -0.015144      0.027947
     -0.15455      3.69491      9.62355        -0.024435     -0.021660      0.035006
     10.95804     -0.20532      2.74515        -0.066896     -0.032908     -0.002782
      8.98363     -3.84929      9.61082        -0.002209     -0.008173     -0.022950
      9.15575      7.31701      2.74394        -0.028361     -0.019129      0.013976
      7.17438      3.65834      9.62565        -0.034943     -0.033785      0.007614
     -0.09270      4.06951      4.13947         0.042626      0.007533     -0.017008
     -2.07664      0.42458     11.01132         0.069772      0.021787     -0.038643
     -1.95191     11.55606      4.11086        -0.026115      0.021291      0.009124
     -3.87980      7.92668     11.01686         0.031283      0.018896     -0.017905
      7.22479      4.06235      4.14589         0.025186      0.017518     -0.018446
      5.24878      0.41147     11.02476        -0.016701      0.045002     -0.044696
      5.48844     11.57349      4.12496        -0.012312      0.023176     -0.029811
      3.41403      7.92682     11.02216        -0.082832     -0.018728      0.015020
     -1.79509     -1.98117      5.84109        -0.015007      0.001744     -0.003358
     -3.80076     -5.61943     12.70166         0.033507     -0.022898     -0.001149
     -3.62366      5.54100      5.84236         0.010924      0.001923     -0.000460
     -5.60053      1.89708     12.72110        -0.021584     -0.008804      0.003330
      5.60042     -2.03580      5.86944        -0.036365      0.036955      0.003129
      3.52855     -5.64410     12.72475        -0.017666     -0.005201     -0.004449
      3.69895      5.54931      5.85652         0.017102     -0.008934      0.009315
      1.72202      1.90152     12.71812         0.016476      0.002840      0.002855
      5.35758      5.84513      1.03415        -0.018319     -0.007689     -0.004411
      3.37277      2.17068      7.92757         0.012529      0.021452     -0.011274
      3.55573     13.34758      1.04823        -0.022610     -0.003809     -0.006759
      1.56191      9.71264      7.89917         0.000001     -0.030144      0.028408
     12.68242      5.83514      1.03912         0.008641      0.003036     -0.014342
     10.70523      2.20766      7.91165        -0.022501      0.001719     -0.002932
     10.87099     13.36661      1.01921         0.000452      0.007413     -0.014588
      8.89234      9.69418      7.92850        -0.012359     -0.009258     -0.011620
      3.89841      1.37104      2.27597        -0.018188      0.002670      0.005176
      1.83481     -2.26204      9.26178         0.026926      0.021938     -0.013915
      2.09687      8.88687      2.31476         0.005171      0.001803      0.011441
      0.09796      5.26816      9.20695         0.011134      0.016595     -0.003990
     11.22532      1.36162      2.31745         0.009518      0.007627      0.005788
      9.27551     -2.28981      9.20047        -0.010937     -0.038053      0.014900
      9.41848      8.88335      2.31418         0.007585      0.023273     -0.015439
      7.44189      5.22099      9.19114         0.002060      0.019954      0.007299
     -0.34558      2.50103      4.56443        -0.005673     -0.000599     -0.005088
     -2.34512     -1.14052     11.43922        -0.004422     -0.034226      0.016509
     -2.20359     10.00551      4.55589         0.051534      0.043174      0.002697
     -4.16172      6.36957     11.45457        -0.008856     -0.030409      0.008419
      6.96491      2.49548      4.57886        -0.011445     -0.019218      0.009812
      4.97632     -1.15267     11.45376        -0.005927     -0.024668      0.004458
      5.19040     10.01782      4.56325        -0.010567     -0.020264      0.001227
      3.18521      6.37075     11.43401         0.006607     -0.003835      0.032056
      5.03927      2.35017      0.09743        -0.027431     -0.028636      0.051472
      3.05440     -1.32651      7.11551         0.013021     -0.026057     -0.018612
      3.23497      9.86092      0.11265        -0.009241      0.009983      0.015935
      1.24340      6.22045      6.99924         0.011399      0.012010      0.024248
     12.35646      2.30959      0.10811        -0.043011     -0.087255     -0.021046
     10.42229     -1.33271      6.99751        -0.026881      0.002901      0.008503
     10.56105      9.84418      0.11513         0.040728      0.001620     -0.024157
      8.57055      6.20058      6.98907        -0.018875      0.005199      0.023487
     -1.49104      1.54299      6.76700         0.003303     -0.002554     -0.000318
     -3.47916     -2.11329     13.64548        -0.003892     -0.015603     -0.024190
     -3.31160      9.03552      6.76744         0.006224      0.018140     -0.004952
     -5.28586      5.38277     13.64318        -0.016205      0.012457     -0.008457
      5.82246      1.51348      6.77149        -0.021197     -0.001261      0.001975
      3.84692     -2.12661     13.65910         0.020321     -0.013456     -0.024805
      4.02704      9.06897      6.75849         0.007830     -0.022352     -0.037588
      2.03486      5.41758     13.63296         0.014504      0.010965     -0.023326
      4.86004     -1.08034      2.12697         0.006309     -0.019744     -0.013685
      2.87765     -4.67017      8.96291        -0.009205      0.013572      0.026493
      3.05752      6.45021      2.11414         0.003500      0.001273      0.002301
      1.08306      2.84485      8.98559         0.016359     -0.008134     -0.007531
     12.18300     -1.07340      2.11301         0.017606     -0.011104     -0.013933
     10.19650     -4.74822      9.01297        -0.007870      0.004236      0.008156
     10.38274      6.44284      2.11801         0.003326     -0.001557     -0.002595
      8.40226      2.77935      9.01264        -0.012931      0.017733      0.013845
     -1.32438      4.93342      4.76411        -0.003672     -0.000039     -0.007516
     -3.30568      1.29154     11.63487        -0.041248      0.027309      0.028413
     -3.09087     12.48056      4.78107        -0.011492      0.016961     -0.026340
     -5.10335      8.81964     11.62342         0.000453     -0.004498      0.003201
      5.99498      4.93231      4.77070        -0.007994      0.004020      0.003997
      4.02306      1.29299     11.63975         0.021041     -0.022852     -0.018668
      4.29118     12.48219      4.75417        -0.023436     -0.023947     -0.002688
      2.22348      8.81358     11.64223        -0.043062      0.028577      0.043810
      3.69238     -0.19483      4.29996        -0.001377     -0.059971     -0.013145
      1.74191     -3.92513     11.22197         0.005882      0.002300     -0.010113
      1.91883      7.27489      4.34161         0.011425      0.020848      0.002677
     -0.06311      3.63315     11.22140         0.004495      0.013651     -0.023246
     11.04729     -0.25987      4.34149         0.007873     -0.004289      0.014353
      9.02958     -3.91564     11.21419        -0.002373      0.005265     -0.051721
      9.24564      7.27040      4.34183         0.003680      0.005711     -0.001934
      7.25199      3.61774     11.22465        -0.000934      0.013397     -0.008701
     -0.17440      4.11696      2.54032        -0.014531     -0.014945     -0.012220
     -2.15753      0.47545      9.41271         0.000439     -0.004722      0.015214
     -2.01672     11.63036      2.52392        -0.002213      0.007737     -0.013413
     -3.95855      7.96359      9.41889        -0.003149      0.005998     -0.006364
      7.13336      4.10895      2.54706         0.002914     -0.010414      0.006763
      5.16750      0.45245      9.42474        -0.005531     -0.013757      0.016369
      5.38731     11.62439      2.52763        -0.002976     -0.005433      0.033071
      3.37437      8.01055      9.42019         0.100740      0.076561      0.030701
      3.66895      3.89566      1.74900         0.001491      0.013094      0.012475
      1.64491      0.26596      8.67666         0.028013     -0.009510     -0.015113
      1.86044     11.40152      1.76506        -0.002628     -0.024867      0.005164
     -0.13553      7.78399      8.62059         0.004481     -0.012805      0.010770
     11.00429      3.88107      1.75468         0.016455      0.014271     -0.022140
      9.06511      0.23498      8.65258        -0.007918     -0.017207     -0.006469
      9.19989     11.40649      1.74835        -0.002059     -0.000985     -0.013213
      7.20501      7.73834      8.64995        -0.003847      0.009691      0.001685
     -0.11856     -0.01191      5.12567        -0.003647     -0.005626     -0.003379
     -2.12748     -3.65659     11.98288         0.001404     -0.008825      0.006908
     -1.93728      7.49204      5.11676        -0.003086     -0.003205      0.004976
     -3.90960      3.84751     11.99697        -0.002874     -0.008926      0.002002
      7.19755     -0.02348      5.13039         0.000729      0.008871      0.001792
      5.20454     -3.67421     12.00511        -0.002395      0.028747     -0.003955
      5.38527      7.49545      5.13015         0.006564     -0.002439     -0.004231
      3.40430      3.85171     11.99393         0.005246     -0.009193      0.000072
      1.31243      4.53853      4.73336        -0.004061     -0.002515      0.005064
     -0.66934      0.88869     11.60376        -0.021970     -0.009861     -0.003693
     -0.49289     11.98171      4.68843        -0.013394      0.050833      0.007416
     -2.46949      8.37793     11.61307        -0.011692     -0.009234     -0.000046
      8.63445      4.52790      4.72897        -0.008367     -0.005562     -0.005368
      6.65868      0.87178     11.61097         0.011190     -0.001238      0.009693
      6.90178     12.01951      4.71511        -0.015583      0.003937     -0.002133
      4.85155      8.40039     11.58266        -0.044921      0.015795     -0.003732
      2.21594     -0.67022      2.13127        -0.039855     -0.031617     -0.024462
      0.23494     -4.33405      9.03444         0.004300      0.001215     -0.000550
      0.42207      6.85704      2.15851        -0.011318      0.006853     -0.012593
     -1.55677      3.22078      9.03047         0.018475      0.012357      0.003423
      9.54773     -0.66384      2.15403         0.039346      0.022497      0.006528
      7.56738     -4.30781      9.02789        -0.006274      0.032168     -0.009372
      7.74621      6.85141      2.16022         0.011386      0.005058     -0.002207
      5.76593      3.19614      9.03275         0.020508      0.013548      0.007087
      1.16900      1.76196      6.57985         0.006018      0.005366     -0.003777
     -0.82121     -1.88091     13.44355        -0.002542     -0.013906      0.012728
     -0.65735      9.30969      6.55018        -0.000970     -0.001030      0.002971
     -2.63030      5.63612     13.45897        -0.031803      0.004267     -0.035290
      8.48788      1.75176      6.58905        -0.006005      0.006952      0.010310
      6.50496     -1.89506     13.45228         0.000394      0.002764     -0.001016
      6.68315      9.27426      6.58569         0.024333     -0.002942     -0.008518
      4.69388      5.64470     13.44189         0.012395      0.025631      0.006626
      2.37453      2.11857      0.28707         0.003568     -0.020049      0.009051
      0.39461     -1.53554      7.19786        -0.003811      0.003147      0.007064
      0.57628      9.62076      0.30555        -0.017247      0.001248     -0.016278
     -1.41477      5.97457      7.18497        -0.006588      0.000031     -0.019546
      9.70826      2.09295      0.30621         0.001368     -0.015006     -0.010089
      7.77623     -1.54391      7.19674         0.013666      0.002493      0.021275
      7.89985      9.62694      0.30402         0.023131      0.007533      0.003573
      5.91146      5.96557      7.19337        -0.002311     -0.003628      0.003069
      3.85328     -1.57948      5.48964        -0.000597     -0.005503      0.002477
 -----------------------------------------------------------------------------------
    total drift:                               -0.062038     -0.079554      0.000400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.15312934 eV

  energy  without entropy=    -2095.12491987  energy(sigma->0) =    -2095.13902461

 d Force = 0.1050184E-01[ 0.668E-02, 0.143E-01]  d Energy = 0.1070273E-01-0.201E-03
 d Force = 0.2280886E+00[ 0.208E+00, 0.248E+00]  d Ewald  = 0.2280679E+00 0.207E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9365: real time      2.9505


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.149E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5591
 eigenvalue spectrum of G is  6.4205  0.4726  0.7843


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0303
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7322: real time      0.7369
    POTLOK:  cpu time      2.9353: real time      2.9475
    EDDIAG:  cpu time     83.5538: real time     84.0099
    CHARGE:  cpu time      0.2550: real time      0.2562
 writing wavefunctions
     LOOP+:  cpu time   4081.9626: real time   4115.2108


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2464
    SETDIJ:  cpu time      2.6936: real time      2.7049
    TRIAL :  cpu time     96.9202: real time     97.4675
    CORREC:  cpu time     86.7179: real time     87.1314
    CHARGE:  cpu time      0.2608: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    186.8528: real time    187.8275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1464006E+00  (-0.1232946E+00)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9824997 magnetization       3.5747876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27109.07599076
  -exchange      EXHF   =      4799.84243910
  -V(xc)+E(xc)   XCENC  =      1966.96081010
  PAW double counting   =    318793.72060614  -317916.19161155
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10854.45804192
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00672798 eV

  energy without entropy =    -2094.97851850  energy(sigma->0) =    -2094.99262324
  exchange ACFDT corr.  =        -0.57995820  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2469
    SETDIJ:  cpu time      2.6930: real time      2.7042
    TRIAL :  cpu time     85.6335: real time     86.1458
    CORREC:  cpu time     86.7260: real time     87.3235
    CHARGE:  cpu time      0.2592: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    175.5583: real time    176.6922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233273E+00  (-0.2417870E-01)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831964 magnetization       3.5745425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.81222405
  -exchange      EXHF   =      4799.88013054
  -V(xc)+E(xc)   XCENC  =      1966.98194495
  PAW double counting   =    318829.58464105  -317952.03976638
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10852.91984231
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13005531 eV

  energy without entropy =    -2095.10184583  energy(sigma->0) =    -2095.11595057
  exchange ACFDT corr.  =        -0.58143200  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2459
    SETDIJ:  cpu time      2.6991: real time      2.7104
    TRIAL :  cpu time     88.3345: real time     88.8310
    CORREC:  cpu time     86.7943: real time     87.2719
    CHARGE:  cpu time      0.2561: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    178.3405: real time    179.3318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2417833E-01  (-0.3276194E-02)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831381 magnetization       3.5747373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.54828636
  -exchange      EXHF   =      4799.86742181
  -V(xc)+E(xc)   XCENC  =      1966.97225923
  PAW double counting   =    318816.12300102  -317938.58807248
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17561777
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15423364 eV

  energy without entropy =    -2095.12602416  energy(sigma->0) =    -2095.14012890
  exchange ACFDT corr.  =        -0.58371238  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2471: real time      0.2483
    SETDIJ:  cpu time      2.6878: real time      2.6996
    TRIAL :  cpu time     85.7107: real time     86.1666
    CORREC:  cpu time     86.6892: real time     87.1871
    CHARGE:  cpu time      0.2597: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    175.6061: real time    176.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3275859E-02  (-0.6934482E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9834398 magnetization       3.5751687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.51246899
  -exchange      EXHF   =      4799.88198916
  -V(xc)+E(xc)   XCENC  =      1966.97654959
  PAW double counting   =    318822.44744067  -317944.89836689
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24771394
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15750950 eV

  energy without entropy =    -2095.12930002  energy(sigma->0) =    -2095.14340476
  exchange ACFDT corr.  =        -0.58509333  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2467
    SETDIJ:  cpu time      2.6904: real time      2.7023
    TRIAL :  cpu time     85.5779: real time     86.1370
    CORREC:  cpu time     86.8499: real time     87.3296
    CHARGE:  cpu time      0.2579: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    175.6336: real time    176.6897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6923422E-03  (-0.2008235E-03)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9833866 magnetization       3.5752943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.51430724
  -exchange      EXHF   =      4799.88759449
  -V(xc)+E(xc)   XCENC  =      1966.97814815
  PAW double counting   =    318836.07555242  -317958.53133334
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24891723
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15820184 eV

  energy without entropy =    -2095.12999236  energy(sigma->0) =    -2095.14409710
  exchange ACFDT corr.  =        -0.58622538  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2468
    SETDIJ:  cpu time      2.6941: real time      2.7050
    TRIAL :  cpu time     91.2920: real time     91.8013
    CORREC:  cpu time    123.9521: real time    124.5987
    CHARGE:  cpu time      3.4527: real time      3.4681
    --------------------------------------------
      LOOP:  cpu time    221.6374: real time    222.8332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2002641E-03  (-0.8813838E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831651 magnetization       3.5752208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.51357413
  -exchange      EXHF   =      4799.88995735
  -V(xc)+E(xc)   XCENC  =      1966.97848445
  PAW double counting   =    318847.22423928  -317969.68139171
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25117825
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15840210 eV

  energy without entropy =    -2095.13019262  energy(sigma->0) =    -2095.14429736
  exchange ACFDT corr.  =        -0.58720786  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2439
    SETDIJ:  cpu time      2.6863: real time      2.6971
    TRIAL :  cpu time     85.7243: real time     86.1925
    CORREC:  cpu time     86.8322: real time     87.2952
    CHARGE:  cpu time      0.2571: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.7813: real time    176.7341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8814753E-04  (-0.4852168E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831227 magnetization       3.5751819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.50301880
  -exchange      EXHF   =      4799.89156947
  -V(xc)+E(xc)   XCENC  =      1966.97845462
  PAW double counting   =    318854.26278105  -317976.71790443
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.26543308
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15849025 eV

  energy without entropy =    -2095.13028077  energy(sigma->0) =    -2095.14438551
  exchange ACFDT corr.  =        -0.58822612  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2462
    SETDIJ:  cpu time      2.6885: real time      2.7002
    TRIAL :  cpu time     93.3924: real time     93.9045
    CORREC:  cpu time     86.9104: real time     87.3676
    CHARGE:  cpu time      0.2618: real time      0.2634
    --------------------------------------------
      LOOP:  cpu time    183.5093: real time    184.4958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4876365E-04  (-0.2939131E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831768 magnetization       3.5751774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.48960361
  -exchange      EXHF   =      4799.89261399
  -V(xc)+E(xc)   XCENC  =      1966.97830561
  PAW double counting   =    318856.39923557  -317978.85473396
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27941752
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15853901 eV

  energy without entropy =    -2095.13032953  energy(sigma->0) =    -2095.14443427
  exchange ACFDT corr.  =        -0.58927555  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2463
    SETDIJ:  cpu time      2.7003: real time      2.7109
    TRIAL :  cpu time     86.7388: real time     87.1929
    CORREC:  cpu time    106.4288: real time    106.9917
    CHARGE:  cpu time      0.2576: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    196.3715: real time    197.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2969280E-04  (-0.1569207E-04)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831918 magnetization       3.5751318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.48882217
  -exchange      EXHF   =      4799.89398469
  -V(xc)+E(xc)   XCENC  =      1966.97847601
  PAW double counting   =    318855.64722873  -317978.10374076
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.28075610
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15856871 eV

  energy without entropy =    -2095.13035923  energy(sigma->0) =    -2095.14446397
  exchange ACFDT corr.  =        -0.59024673  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6950: real time      2.7056
    TRIAL :  cpu time     91.2852: real time     91.8007
    CORREC:  cpu time     86.8776: real time     87.3359
    CHARGE:  cpu time      0.2589: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    181.3616: real time    182.3609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582146E-04  (-0.9563518E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831978 magnetization       3.5750537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49162705
  -exchange      EXHF   =      4799.89492175
  -V(xc)+E(xc)   XCENC  =      1966.97860849
  PAW double counting   =    318854.98133700  -317977.43756899
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27931663
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15858453 eV

  energy without entropy =    -2095.13037505  energy(sigma->0) =    -2095.14447979
  exchange ACFDT corr.  =        -0.59097341  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2456
    SETDIJ:  cpu time      2.6966: real time      2.7069
    TRIAL :  cpu time     92.7558: real time     93.2753
    CORREC:  cpu time     86.8199: real time     87.2984
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    182.7875: real time    183.8014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9615693E-05  (-0.6221143E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831942 magnetization       3.5749781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49186113
  -exchange      EXHF   =      4799.89522179
  -V(xc)+E(xc)   XCENC  =      1966.97853438
  PAW double counting   =    318854.66875770  -317977.12484168
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27946610
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15859414 eV

  energy without entropy =    -2095.13038466  energy(sigma->0) =    -2095.14448940
  exchange ACFDT corr.  =        -0.59156021  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2458
    SETDIJ:  cpu time      2.6953: real time      2.7054
    TRIAL :  cpu time     85.7810: real time     86.2768
    CORREC:  cpu time     86.8081: real time     87.2728
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.7884: real time    176.7736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6249668E-05  (-0.3938771E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831854 magnetization       3.5749240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49158368
  -exchange      EXHF   =      4799.89527693
  -V(xc)+E(xc)   XCENC  =      1966.97840062
  PAW double counting   =    318854.18956255  -317976.64571546
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27960226
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15860039 eV

  energy without entropy =    -2095.13039091  energy(sigma->0) =    -2095.14449565
  exchange ACFDT corr.  =        -0.59202881  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2482: real time      0.2501
    SETDIJ:  cpu time      2.6957: real time      2.7069
    TRIAL :  cpu time     86.3789: real time     86.8547
    CORREC:  cpu time     86.9008: real time     87.3805
    CHARGE:  cpu time      0.2590: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    176.4835: real time    177.4568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3947325E-05  (-0.2206249E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831853 magnetization       3.5748996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49260785
  -exchange      EXHF   =      4799.89546944
  -V(xc)+E(xc)   XCENC  =      1966.97836426
  PAW double counting   =    318853.46373659  -317975.91964953
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27897817
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15860434 eV

  energy without entropy =    -2095.13039486  energy(sigma->0) =    -2095.14449960
  exchange ACFDT corr.  =        -0.59236561  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6917: real time      2.7020
    TRIAL :  cpu time    125.6713: real time    126.3876
    CORREC:  cpu time    100.9564: real time    101.5893
    CHARGE:  cpu time      0.2571: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    229.8321: real time    231.1958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2198744E-05  (-0.1070397E-05)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831862 magnetization       3.5748922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49460101
  -exchange      EXHF   =      4799.89573319
  -V(xc)+E(xc)   XCENC  =      1966.97840649
  PAW double counting   =    318852.83519670  -317975.29095422
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27744861
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15860654 eV

  energy without entropy =    -2095.13039706  energy(sigma->0) =    -2095.14450180
  exchange ACFDT corr.  =        -0.59256941  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2471: real time      0.2484
    SETDIJ:  cpu time      2.6934: real time      2.7040
    TRIAL :  cpu time     86.0384: real time     86.5102
    CORREC:  cpu time     86.9613: real time     87.5282
    CHARGE:  cpu time      0.2604: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    176.2019: real time    177.2566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066484E-05  (-0.6598528E-06)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831847 magnetization       3.5748899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49558754
  -exchange      EXHF   =      4799.89589416
  -V(xc)+E(xc)   XCENC  =      1966.97843886
  PAW double counting   =    318852.48518251  -317974.94095815
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27663836
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15860761 eV

  energy without entropy =    -2095.13039813  energy(sigma->0) =    -2095.14450287
  exchange ACFDT corr.  =        -0.59266876  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2473
    SETDIJ:  cpu time      2.6876: real time      2.7011
    TRIAL :  cpu time     85.8148: real time     86.3983
    CORREC:  cpu time    130.9043: real time    131.8042
    EDDIAG:  cpu time    126.2744: real time    127.1497
    CHARGE:  cpu time      3.5527: real time      3.5725
    --------------------------------------------
      LOOP:  cpu time    349.4910: real time    351.8882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6591745E-06  (-0.4295494E-06)
 number of electron    1124.0000005 magnetization       4.9999985
 augmentation part      141.9831788 magnetization       3.5748895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.55444871
  -Hartree energ DENC   =    -27110.49559779
  -exchange      EXHF   =      4799.89601233
  -V(xc)+E(xc)   XCENC  =      1966.97844999
  PAW double counting   =    318852.27047951  -317974.72626495
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27671650
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15860826 eV

  energy without entropy =    -2095.13039879  energy(sigma->0) =    -2095.14450353
  exchange ACFDT corr.  =        -0.59272267  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8814


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2739       2  -5.0967       3  -5.2906       4  -5.1927       5  -5.1224
       6  -5.1614       7  -5.1393       8  -5.2732       9  -5.2530      10  -5.1525
      11  -5.1592      12  -5.0752      13  -5.2249      14  -5.2323      15  -5.1083
      16  -5.2687      17 -70.7457      18 -70.7412      19 -70.7101      20 -70.7433
      21 -71.2232      22 -70.6823      23 -70.6537      24 -70.7206      25 -70.6905
      26 -70.8760      27 -70.7347      28 -70.7068      29 -70.7146      30 -70.8218
      31 -71.1117      32 -81.9676      33 -82.0245      34 -82.0949      35 -82.1264
      36 -81.9939      37 -81.9562      38 -82.0332      39 -82.0068      40 -82.1055
      41 -82.0831      42 -81.9631      43 -81.9100      44 -82.0972      45 -82.1733
      46 -81.9689      47 -81.9882      48 -82.0698      49 -82.1501      50 -81.9575
      51 -81.9962      52 -82.1529      53 -82.0091      54 -81.9495      55 -81.9340
      56 -81.9827      57 -81.9665      58 -82.1118      59 -81.9744      60 -82.0028
      61 -81.9732      62 -82.0306      63 -82.1504      64 -82.0509      65 -81.6629
      66 -81.6118      67 -81.6188      68 -81.6722      69 -81.8398      70 -81.6000
      71 -81.5745      72 -81.6178      73 -81.5686      74 -82.0836      75 -81.6438
      76 -81.6117      77 -81.5952      78 -81.6693      79 -82.3108      80 -63.4675
      81 -63.6500      82 -63.3670      83 -63.3338      84 -63.8526      85 -63.5497
      86 -63.4093      87 -63.3886      88 -63.3864      89 -63.4218      90 -63.5029
      91 -63.6459      92 -63.4037      93 -63.3675      94 -63.4917      95 -63.4203
      96 -64.5378      97 -64.3374      98 -64.2211      99 -64.2332     100 -64.3185
     101 -64.3706     102 -64.2122     103 -64.1907     104 -64.2357     105 -64.1931
     106 -64.5946     107 -64.2345     108 -64.2392     109 -64.2173     110 -64.2807
     111 -64.6988     112 -63.3979     113 -63.8999     114 -63.2993     115 -63.3490
     116 -63.7297     117 -63.3560     118 -63.2602     119 -63.2827     120 -63.3068
     121 -63.3225     122 -63.3931     123 -63.3645     124 -63.3348     125 -63.3062
     126 -63.4871     127 -63.4453     128 -64.4084     129 -64.2158     130 -64.1078
     131 -64.1446     132 -64.1655     133 -64.2362     134 -64.1131     135 -64.0748
     136 -64.1024     137 -64.0548     138 -64.4521     139 -64.1737     140 -64.1066
     141 -64.1081     142 -64.2204     143 -64.5993     144 -64.3255     145 -63.1145
     146 -63.0968     147 -63.0869     148 -63.1246     149 -63.4850     150 -63.0571
     151 -63.0406     152 -63.0940     153 -63.0434     154 -63.4157     155 -63.0979
     156 -63.0762     157 -63.0786     158 -63.1508     159 -64.1671     160 -64.1669
     161 -64.2738     162 -64.1762     163 -64.2003     164 -64.2276     165 -64.1390
     166 -64.1462     167 -64.1397     168 -64.2080     169 -64.1661     170 -64.1729
     171 -64.0882     172 -64.2344     173 -64.2237     174 -64.1357     175 -64.2132
     176 -63.0912     177 -63.0421     178 -64.3943     179 -63.1251     180 -63.0527
     181 -63.0336     182 -63.1157     183 -64.5744     184 -63.4079     185 -63.1177
     186 -63.0678     187 -63.0579     188 -63.1447     189 -63.3886     190 -63.0527
     191 -63.0619     192 -64.2411     193 -64.2058     194 -64.3406     195 -64.2705
     196 -64.2156     197 -64.2058     198 -64.2442     199 -64.3263     200 -64.3041
     201 -64.3900     202 -64.1678     203 -64.2042     204 -64.3903     205 -64.2956
     206 -64.2006     207 -64.1851     208 -42.7525



 E-fermi :  -1.3627     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.3010573872

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8375      1.00000
      2     -23.7682      1.00000
      3     -23.7130      1.00000
      4     -23.6915      1.00000
      5     -23.6059      1.00000
      6     -23.6021      1.00000
      7     -23.5438      1.00000
      8     -23.5398      1.00000
      9     -23.4794      1.00000
     10     -23.3878      1.00000
     11     -23.3391      1.00000
     12     -23.2835      1.00000
     13     -23.2742      1.00000
     14     -23.2527      1.00000
     15     -23.2325      1.00000
     16     -23.2122      1.00000
     17     -23.0482      1.00000
     18     -23.0283      1.00000
     19     -23.0235      1.00000
     20     -23.0022      1.00000
     21     -22.9833      1.00000
     22     -22.9739      1.00000
     23     -22.9676      1.00000
     24     -22.9549      1.00000
     25     -22.9467      1.00000
     26     -22.9350      1.00000
     27     -22.9221      1.00000
     28     -22.9147      1.00000
     29     -22.7042      1.00000
     30     -22.6276      1.00000
     31     -22.5717      1.00000
     32     -22.5412      1.00000
     33     -22.4520      1.00000
     34     -22.4063      1.00000
     35     -22.3793      1.00000
     36     -22.3463      1.00000
     37     -22.3396      1.00000
     38     -22.3301      1.00000
     39     -22.3150      1.00000
     40     -22.3129      1.00000
     41     -22.2915      1.00000
     42     -22.2809      1.00000
     43     -22.2634      1.00000
     44     -22.2467      1.00000
     45     -22.1414      1.00000
     46     -21.9863      1.00000
     47     -21.9566      1.00000
     48     -21.9022      1.00000
     49     -21.8729      1.00000
     50     -21.8679      1.00000
     51     -21.8587      1.00000
     52     -21.8514      1.00000
     53     -21.8302      1.00000
     54     -21.8260      1.00000
     55     -21.8245      1.00000
     56     -21.8205      1.00000
     57     -21.8086      1.00000
     58     -21.7912      1.00000
     59     -21.7845      1.00000
     60     -21.7838      1.00000
     61     -21.7769      1.00000
     62     -21.7698      1.00000
     63     -21.7533      1.00000
     64     -21.7497      1.00000
     65     -21.7361      1.00000
     66     -21.7230      1.00000
     67     -21.7168      1.00000
     68     -21.6088      1.00000
     69     -21.5933      1.00000
     70     -21.5360      1.00000
     71     -21.5067      1.00000
     72     -21.4858      1.00000
     73     -21.4643      1.00000
     74     -21.4438      1.00000
     75     -21.4184      1.00000
     76     -21.4012      1.00000
     77     -21.3927      1.00000
     78     -21.3815      1.00000
     79     -21.3600      1.00000
     80     -21.3523      1.00000
     81     -21.3396      1.00000
     82     -21.3070      1.00000
     83     -21.2963      1.00000
     84     -21.2770      1.00000
     85     -21.2711      1.00000
     86     -21.2565      1.00000
     87     -21.2485      1.00000
     88     -21.1628      1.00000
     89     -21.1472      1.00000
     90     -21.0917      1.00000
     91     -21.0754      1.00000
     92     -21.0637      1.00000
     93     -21.0556      1.00000
     94     -21.0397      1.00000
     95     -21.0352      1.00000
     96     -21.0181      1.00000
     97     -21.0030      1.00000
     98     -20.9925      1.00000
     99     -20.9824      1.00000
    100     -20.9744      1.00000
    101     -20.9647      1.00000
    102     -20.9630      1.00000
    103     -20.9511      1.00000
    104     -20.9455      1.00000
    105     -20.9424      1.00000
    106     -20.9085      1.00000
    107     -20.9013      1.00000
    108     -20.8979      1.00000
    109     -20.8965      1.00000
    110     -20.8814      1.00000
    111     -20.8787      1.00000
    112     -20.8706      1.00000
    113     -20.8595      1.00000
    114     -20.8543      1.00000
    115     -20.8170      1.00000
    116     -20.8064      1.00000
    117     -20.7479      1.00000
    118     -20.7343      1.00000
    119     -20.6823      1.00000
    120     -20.6553      1.00000
    121     -20.6530      1.00000
    122     -20.6412      1.00000
    123     -20.5600      1.00000
    124     -20.5475      1.00000
    125     -20.5062      1.00000
    126     -20.4810      1.00000
    127     -20.4793      1.00000
    128     -20.4741      1.00000
    129     -13.5682      1.00000
    130     -13.5548      1.00000
    131     -13.5502      1.00000
    132     -13.5427      1.00000
    133     -13.5415      1.00000
    134     -13.5315      1.00000
    135     -13.5229      1.00000
    136     -13.5191      1.00000
    137     -13.5141      1.00000
    138     -13.5132      1.00000
    139     -13.5063      1.00000
    140     -13.5061      1.00000
    141     -13.5014      1.00000
    142     -13.4866      1.00000
    143     -13.4860      1.00000
    144     -13.4844      1.00000
    145     -13.4801      1.00000
    146     -13.4776      1.00000
    147     -13.4755      1.00000
    148     -13.4569      1.00000
    149     -13.4484      1.00000
    150     -13.4424      1.00000
    151     -13.4414      1.00000
    152     -13.4378      1.00000
    153     -13.4335      1.00000
    154     -13.4271      1.00000
    155     -13.4246      1.00000
    156     -13.4167      1.00000
    157     -13.4084      1.00000
    158     -13.4061      1.00000
    159     -13.4007      1.00000
    160     -13.3967      1.00000
    161     -13.3927      1.00000
    162     -13.3872      1.00000
    163     -13.3773      1.00000
    164     -13.3761      1.00000
    165     -13.3724      1.00000
    166     -13.3656      1.00000
    167     -13.3621      1.00000
    168     -13.3556      1.00000
    169     -13.3553      1.00000
    170     -13.3504      1.00000
    171     -13.3397      1.00000
    172     -13.3291      1.00000
    173     -13.3261      1.00000
    174     -13.3153      1.00000
    175     -13.3025      1.00000
    176     -13.2799      1.00000
    177     -11.5805      1.00000
    178     -11.4779      1.00000
    179     -11.3935      1.00000
    180     -11.3711      1.00000
    181     -10.9688      1.00000
    182     -10.9581      1.00000
    183     -10.8627      1.00000
    184     -10.8435      1.00000
    185     -10.8242      1.00000
    186     -10.8075      1.00000
    187     -10.7484      1.00000
    188     -10.7197      1.00000
    189     -10.6707      1.00000
    190     -10.6033      1.00000
    191     -10.5614      1.00000
    192     -10.5153      1.00000
    193     -10.2162      1.00000
    194     -10.1492      1.00000
    195     -10.1260      1.00000
    196     -10.0898      1.00000
    197     -10.0415      1.00000
    198     -10.0047      1.00000
    199      -9.9709      1.00000
    200      -9.9612      1.00000
    201      -9.9317      1.00000
    202      -9.8294      1.00000
    203      -9.8040      1.00000
    204      -9.7652      1.00000
    205      -9.5738      1.00000
    206      -9.4928      1.00000
    207      -9.3323      1.00000
    208      -9.2667      1.00000
    209      -9.0838      1.00000
    210      -9.0708      1.00000
    211      -9.0451      1.00000
    212      -8.9458      1.00000
    213      -8.8946      1.00000
    214      -8.8478      1.00000
    215      -8.8277      1.00000
    216      -8.8080      1.00000
    217      -8.8056      1.00000
    218      -8.7749      1.00000
    219      -8.7636      1.00000
    220      -8.7446      1.00000
    221      -8.6403      1.00000
    222      -8.5741      1.00000
    223      -8.4740      1.00000
    224      -8.3985      1.00000
    225      -8.3577      1.00000
    226      -8.2012      1.00000
    227      -8.1873      1.00000
    228      -8.1509      1.00000
    229      -8.0657      1.00000
    230      -8.0510      1.00000
    231      -7.9901      1.00000
    232      -7.9879      1.00000
    233      -7.9699      1.00000
    234      -7.9439      1.00000
    235      -7.9093      1.00000
    236      -7.8923      1.00000
    237      -7.8856      1.00000
    238      -7.8546      1.00000
    239      -7.8373      1.00000
    240      -7.8120      1.00000
    241      -7.8070      1.00000
    242      -7.7886      1.00000
    243      -7.7676      1.00000
    244      -7.7213      1.00000
    245      -7.7129      1.00000
    246      -7.6863      1.00000
    247      -7.6561      1.00000
    248      -7.6377      1.00000
    249      -7.5867      1.00000
    250      -7.5533      1.00000
    251      -7.5415      1.00000
    252      -7.5251      1.00000
    253      -7.5188      1.00000
    254      -7.4624      1.00000
    255      -7.4367      1.00000
    256      -7.4033      1.00000
    257      -7.4016      1.00000
    258      -7.3935      1.00000
    259      -7.3338      1.00000
    260      -7.3276      1.00000
    261      -7.2767      1.00000
    262      -7.2113      1.00000
    263      -6.9050      1.00000
    264      -6.8550      1.00000
    265      -6.8441      1.00000
    266      -6.8148      1.00000
    267      -6.7793      1.00000
    268      -6.7788      1.00000
    269      -6.7415      1.00000
    270      -6.7376      1.00000
    271      -6.7045      1.00000
    272      -6.7007      1.00000
    273      -6.6670      1.00000
    274      -6.6447      1.00000
    275      -6.6381      1.00000
    276      -6.6037      1.00000
    277      -6.5951      1.00000
    278      -6.5611      1.00000
    279      -6.5509      1.00000
    280      -6.5463      1.00000
    281      -6.5195      1.00000
    282      -6.4829      1.00000
    283      -6.4615      1.00000
    284      -6.4342      1.00000
    285      -6.4194      1.00000
    286      -6.3927      1.00000
    287      -6.3846      1.00000
    288      -6.3616      1.00000
    289      -6.3570      1.00000
    290      -6.3177      1.00000
    291      -6.2870      1.00000
    292      -6.2829      1.00000
    293      -6.2490      1.00000
    294      -6.2131      1.00000
    295      -6.2020      1.00000
    296      -6.1920      1.00000
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    768      12.4763      0.00000
 Fermi energy:        -1.3626934828

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7997      1.00000
      2     -23.7660      1.00000
      3     -23.7149      1.00000
      4     -23.6849      1.00000
      5     -23.6006      1.00000
      6     -23.5987      1.00000
      7     -23.5427      1.00000
      8     -23.5368      1.00000
      9     -23.4317      1.00000
     10     -23.3966      1.00000
     11     -23.3435      1.00000
     12     -23.2782      1.00000
     13     -23.2685      1.00000
     14     -23.2494      1.00000
     15     -23.2275      1.00000
     16     -23.2091      1.00000
     17     -23.0395      1.00000
     18     -23.0223      1.00000
     19     -23.0147      1.00000
     20     -23.0065      1.00000
     21     -22.9833      1.00000
     22     -22.9655      1.00000
     23     -22.9632      1.00000
     24     -22.9520      1.00000
     25     -22.9487      1.00000
     26     -22.9321      1.00000
     27     -22.9160      1.00000
     28     -22.9127      1.00000
     29     -22.6441      1.00000
     30     -22.6233      1.00000
     31     -22.5716      1.00000
     32     -22.5353      1.00000
     33     -22.4352      1.00000
     34     -22.3925      1.00000
     35     -22.3673      1.00000
     36     -22.3431      1.00000
     37     -22.3335      1.00000
     38     -22.3287      1.00000
     39     -22.3158      1.00000
     40     -22.3068      1.00000
     41     -22.2940      1.00000
     42     -22.2786      1.00000
     43     -22.2633      1.00000
     44     -22.2370      1.00000
     45     -21.9777      1.00000
     46     -21.9630      1.00000
     47     -21.9087      1.00000
     48     -21.8727      1.00000
     49     -21.8693      1.00000
     50     -21.8541      1.00000
     51     -21.8426      1.00000
     52     -21.8303      1.00000
     53     -21.8257      1.00000
     54     -21.8229      1.00000
     55     -21.8213      1.00000
     56     -21.8097      1.00000
     57     -21.7903      1.00000
     58     -21.7842      1.00000
     59     -21.7821      1.00000
     60     -21.7703      1.00000
     61     -21.7567      1.00000
     62     -21.7522      1.00000
     63     -21.7484      1.00000
     64     -21.7360      1.00000
     65     -21.7230      1.00000
     66     -21.7168      1.00000
     67     -21.6290      1.00000
     68     -21.5868      1.00000
     69     -21.5538      1.00000
     70     -21.4976      1.00000
     71     -21.4764      1.00000
     72     -21.4495      1.00000
     73     -21.4352      1.00000
     74     -21.4003      1.00000
     75     -21.3924      1.00000
     76     -21.3670      1.00000
     77     -21.3611      1.00000
     78     -21.3384      1.00000
     79     -21.3072      1.00000
     80     -21.2770      1.00000
     81     -21.2746      1.00000
     82     -21.2679      1.00000
     83     -21.2476      1.00000
     84     -21.2387      1.00000
     85     -21.1993      1.00000
     86     -21.1764      1.00000
     87     -21.1558      1.00000
     88     -21.1351      1.00000
     89     -21.1057      1.00000
     90     -21.0826      1.00000
     91     -21.0660      1.00000
     92     -21.0591      1.00000
     93     -21.0504      1.00000
     94     -21.0343      1.00000
     95     -21.0221      1.00000
     96     -21.0083      1.00000
     97     -20.9982      1.00000
     98     -20.9880      1.00000
     99     -20.9795      1.00000
    100     -20.9729      1.00000
    101     -20.9642      1.00000
    102     -20.9566      1.00000
    103     -20.9475      1.00000
    104     -20.9417      1.00000
    105     -20.9263      1.00000
    106     -20.9009      1.00000
    107     -20.8976      1.00000
    108     -20.8957      1.00000
    109     -20.8808      1.00000
    110     -20.8789      1.00000
    111     -20.8700      1.00000
    112     -20.8595      1.00000
    113     -20.8542      1.00000
    114     -20.8476      1.00000
    115     -20.8167      1.00000
    116     -20.8063      1.00000
    117     -20.7474      1.00000
    118     -20.7343      1.00000
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    714      11.4359      0.00000
    715      11.4726      0.00000
    716      11.4902      0.00000
    717      11.5133      0.00000
    718      11.5213      0.00000
    719      11.5323      0.00000
    720      11.5376      0.00000
    721      11.5511      0.00000
    722      11.6022      0.00000
    723      11.6076      0.00000
    724      11.6395      0.00000
    725      11.6509      0.00000
    726      11.6624      0.00000
    727      11.6744      0.00000
    728      11.6978      0.00000
    729      11.7510      0.00000
    730      11.7559      0.00000
    731      11.8103      0.00000
    732      11.8178      0.00000
    733      11.8432      0.00000
    734      11.8595      0.00000
    735      11.8654      0.00000
    736      11.8686      0.00000
    737      11.8801      0.00000
    738      11.8818      0.00000
    739      11.9111      0.00000
    740      11.9307      0.00000
    741      11.9397      0.00000
    742      11.9644      0.00000
    743      11.9712      0.00000
    744      11.9779      0.00000
    745      12.0052      0.00000
    746      12.0180      0.00000
    747      12.0254      0.00000
    748      12.0383      0.00000
    749      12.0554      0.00000
    750      12.0633      0.00000
    751      12.0929      0.00000
    752      12.0969      0.00000
    753      12.1112      0.00000
    754      12.1163      0.00000
    755      12.1453      0.00000
    756      12.1589      0.00000
    757      12.1664      0.00000
    758      12.1877      0.00000
    759      12.2144      0.00000
    760      12.2396      0.00000
    761      12.2445      0.00000
    762      12.2612      0.00000
    763      12.2811      0.00000
    764      12.2998      0.00000
    765      12.3175      0.00000
    766      12.3369      0.00000
    767      12.3900      0.00000
    768      12.4382      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.313  -0.013  -0.003 -13.340   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.313  -0.013  -0.003 -13.340   0.001  -0.001
-13.324  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.006   0.002  -0.002   0.005   0.002   0.000  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.052  -0.145  -0.758  -0.058   0.133   0.008   0.002   0.011  -0.004   0.023  -0.004  -0.001
  0.052   2.597  -0.015  -0.058  -0.620   0.011  -0.066   0.001  -0.005   0.025  -0.017  -0.000  -0.009
 -0.145  -0.015   2.506   0.133   0.011  -0.533   0.037  -0.001  -0.016  -0.004  -0.012  -0.026   0.009
 -0.758  -0.058   0.133   0.780   0.065  -0.120  -0.005  -0.000  -0.009   0.001  -0.020   0.004   0.001
 -0.058  -0.620   0.011   0.065   0.654  -0.007   0.074   0.004   0.004  -0.025   0.013   0.001   0.007
  0.133   0.011  -0.533  -0.120  -0.007   0.571  -0.041  -0.002   0.013   0.004   0.010   0.021  -0.006
  0.008  -0.066   0.037  -0.005   0.074  -0.041   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.009
  0.002   0.001  -0.001  -0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.016  -0.009   0.004   0.013  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.004   0.025  -0.004   0.001  -0.025   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.023  -0.017  -0.012  -0.020   0.013   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.000  -0.026   0.004   0.001   0.021  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.001  -0.009   0.009   0.001   0.007  -0.006  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.033   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.471   0.000   0.897
   18        0.423   0.467   0.000   0.889
   19        0.423   0.466   0.000   0.889
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.469   0.000   0.892
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.891
   30        0.422   0.466   0.000   0.888
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.690
   33        0.663   1.025   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.022   0.000   1.684
   36        0.663   1.025   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.666   1.030   0.000   1.696
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.687
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.030   0.000   1.696
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.691
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.666   1.027   0.000   1.693
   62        0.665   1.027   0.000   1.692
   63        0.666   1.027   0.000   1.692
   64        0.669   1.030   0.000   1.699
   65        0.668   1.028   0.000   1.696
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.667   1.025   0.000   1.691
   71        0.667   1.027   0.000   1.694
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.026   0.000   1.693
   78        0.667   1.027   0.000   1.695
   79        0.668   1.035   0.000   1.703
   80        1.558   3.701   0.000   5.259
   81        1.557   3.700   0.000   5.256
   82        1.557   3.698   0.000   5.254
   83        1.556   3.697   0.000   5.253
   84        1.562   3.641   0.000   5.203
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.253
   87        1.557   3.698   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.556   3.697   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.729   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.287
  101        1.557   3.729   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.729   0.000   5.286
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.286
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.286
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.287
  112        1.558   3.705   0.000   5.263
  113        1.563   3.639   0.000   5.201
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.260
  118        1.557   3.701   0.000   5.258
  119        1.557   3.703   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.701   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.705   0.000   5.263
  124        1.557   3.699   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.705   0.000   5.262
  127        1.558   3.703   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.305
  134        1.555   3.746   0.000   5.301
  135        1.555   3.747   0.000   5.302
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.303
  138        1.556   3.754   0.000   5.310
  139        1.556   3.746   0.000   5.302
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.589   0.000   5.159
  145        1.560   3.692   0.000   5.252
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.245
  149        1.561   3.684   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.686   0.000   5.245
  153        1.559   3.687   0.000   5.246
  154        1.560   3.688   0.000   5.248
  155        1.560   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.687   0.000   5.246
  159        1.565   3.638   0.000   5.204
  160        1.562   3.724   0.000   5.286
  161        1.562   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.725   0.000   5.286
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.560   3.695   0.000   5.254
  178        1.571   3.587   0.000   5.158
  179        1.560   3.694   0.000   5.254
  180        1.560   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.560   3.693   0.000   5.253
  183        1.570   3.608   0.000   5.177
  184        1.560   3.693   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.560   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.254
  188        1.560   3.695   0.000   5.254
  189        1.560   3.691   0.000   5.251
  190        1.560   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.731   0.000   5.291
  200        1.560   3.732   0.000   5.292
  201        1.559   3.738   0.000   5.298
  202        1.559   3.733   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.735   0.000   5.294
  205        1.561   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.293
  207        1.559   3.732   0.000   5.292
  208        0.462   0.710   5.774   6.946
--------------------------------------------------
tot        238.813 628.503   6.275 873.591



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.006
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.104
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.029   0.000   0.030
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.020   0.000  -0.015
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.028   0.000   0.029
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.001
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.003   0.132   0.000   0.135
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.034   0.000  -0.028
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.217   0.000   0.222
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.015   0.000   0.015
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.086   4.167
--------------------------------------------------
tot          0.061   0.660   4.085   4.805

    FORLOC:  cpu time      0.0336: real time      0.0339
    FORHF :  cpu time    155.8367: real time    156.9964
    FORNL :  cpu time      0.6650: real time      0.6696
    STRESS:  cpu time      2.0984: real time      2.1135
    FORCOR:  cpu time      0.2118: real time      0.2137
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14522.67338-13331.67253-14536.87003   329.79248  -214.05829   894.23808
  Hartree  8695.05545  9751.23100  8664.20853   205.55619  -166.76545   709.05721
  E(xc)   -3261.05228 -3256.97150 -3259.90198    -1.00138    -0.07219     0.27323
  Local  -10017.56917-12239.39214 -9947.70758  -530.18043   385.73956 -1599.36843
  n-local  -530.30271  -581.93751  -550.59236    13.27105     0.34303    -3.00562
  augment   651.90399   657.54799   653.63308    -3.88953     0.17620    -0.88412
  Kinetic 19621.07564 19628.97496 19621.82384   -11.32670     6.81410    -1.60834
  Fock    -3082.87862 -3078.42483 -3082.23826     0.37800    -1.34367     0.93502
  -------------------------------------------------------------------------------------
  Total     -49.22069   -53.42419   -40.42437     2.59967    10.83329    -0.36297
  in kB     -26.02006   -28.24220   -21.36997     1.37429     5.72692    -0.19188
  external pressure =      -25.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.353E+01 -.191E+02 0.309E+02   -.387E+01 0.194E+02 -.303E+02   0.249E+00 -.124E+00 -.466E+00
   0.233E+01 -.651E+01 0.194E+02   -.268E+01 0.626E+01 -.189E+02   0.258E+00 0.194E+00 -.367E+00
   -.633E+01 0.145E+02 0.312E+02   0.636E+01 -.152E+02 -.309E+02   0.226E-01 0.467E+00 -.297E+00
   0.227E+01 -.853E+01 0.292E+02   -.279E+01 0.806E+01 -.287E+02   0.337E+00 0.323E+00 -.372E+00
   0.515E+01 -.651E+01 0.303E+02   -.542E+01 0.631E+01 -.297E+02   0.200E+00 0.152E+00 -.450E+00
   0.490E+01 -.965E+00 0.246E+02   -.521E+01 0.104E+01 -.240E+02   0.225E+00 -.138E-01 -.412E+00
   0.569E+01 -.352E+01 0.276E+02   -.622E+01 0.314E+01 -.271E+02   0.365E+00 0.263E+00 -.371E+00
   0.877E+01 -.922E+01 0.262E+02   -.861E+01 0.848E+01 -.258E+02   -.444E-01 0.478E+00 -.330E+00
   -.340E+00 0.200E+01 -.222E+02   0.581E+00 -.166E+01 0.219E+02   -.182E+00 -.247E+00 0.273E+00
   -.458E+00 0.738E+01 -.282E+02   0.709E+00 -.709E+01 0.278E+02   -.187E+00 -.211E+00 0.338E+00
   -.430E+01 0.928E+01 -.257E+02   0.458E+01 -.922E+01 0.250E+02   -.203E+00 -.627E-01 0.528E+00
   -.309E+01 0.594E+01 -.267E+02   0.339E+01 -.569E+01 0.262E+02   -.224E+00 -.189E+00 0.397E+00
   -.817E+01 0.136E+01 -.224E+02   0.854E+01 -.100E+01 0.220E+02   -.266E+00 -.258E+00 0.323E+00
   -.164E+02 0.136E+02 -.518E+02   0.166E+02 -.131E+02 0.515E+02   -.155E+00 -.340E+00 0.275E+00
   -.350E+01 0.830E+01 -.268E+02   0.383E+01 -.806E+01 0.263E+02   -.245E+00 -.190E+00 0.401E+00
   -.462E+01 -.237E+01 -.294E+02   0.500E+01 0.211E+01 0.286E+02   -.261E+00 0.120E+00 0.524E+00
   -.141E+02 -.446E+01 -.626E+01   0.131E+02 0.412E+01 0.534E+01   0.104E+01 0.373E+00 0.968E+00
   -.118E+02 -.716E+01 -.628E+01   0.112E+02 0.647E+01 0.538E+01   0.738E+00 0.757E+00 0.959E+00
   -.120E+02 -.729E+01 -.617E+01   0.113E+02 0.655E+01 0.539E+01   0.788E+00 0.807E+00 0.813E+00
   -.109E+02 -.831E+01 -.504E+01   0.103E+02 0.760E+01 0.431E+01   0.539E+00 0.764E+00 0.777E+00
   -.108E+02 -.469E+01 -.705E+01   0.108E+02 0.532E+01 0.675E+01   -.487E-01 -.619E+00 0.320E+00
   -.116E+02 -.599E+01 -.511E+01   0.109E+02 0.533E+01 0.434E+01   0.773E+00 0.715E+00 0.820E+00
   -.118E+02 -.682E+01 -.526E+01   0.111E+02 0.618E+01 0.455E+01   0.786E+00 0.711E+00 0.714E+00
   0.125E+02 0.782E+01 0.652E+01   -.118E+02 -.712E+01 -.566E+01   -.804E+00 -.760E+00 -.916E+00
   0.129E+02 0.523E+01 0.552E+01   -.122E+02 -.464E+01 -.474E+01   -.773E+00 -.639E+00 -.821E+00
   0.147E+02 0.671E+01 0.924E+01   -.141E+02 -.607E+01 -.906E+01   -.631E+00 -.720E+00 -.209E+00
   0.130E+02 0.883E+01 0.524E+01   -.123E+02 -.818E+01 -.436E+01   -.744E+00 -.704E+00 -.919E+00
   0.117E+02 0.714E+01 0.493E+01   -.109E+02 -.643E+01 -.416E+01   -.819E+00 -.774E+00 -.819E+00
   0.967E+01 0.153E+01 0.228E+01   -.890E+01 -.891E+00 -.147E+01   -.798E+00 -.692E+00 -.831E+00
   0.121E+02 0.730E+01 0.747E+01   -.113E+02 -.660E+01 -.659E+01   -.862E+00 -.755E+00 -.927E+00
   0.128E+02 0.117E+02 0.172E+01   -.119E+02 -.101E+02 -.194E+01   -.892E+00 -.169E+01 0.250E+00
   -.188E+02 -.130E+02 -.181E+02   0.210E+02 0.134E+02 0.177E+02   -.216E+01 -.390E+00 0.462E+00
   -.159E+02 -.184E+02 -.220E+02   0.181E+02 0.190E+02 0.213E+02   -.212E+01 -.560E+00 0.642E+00
   -.226E+02 -.117E+02 -.111E+02   0.250E+02 0.115E+02 0.103E+02   -.242E+01 0.150E+00 0.725E+00
   -.189E+02 -.553E+01 -.225E+02   0.207E+02 0.550E+01 0.221E+02   -.185E+01 0.477E-01 0.422E+00
   -.185E+02 -.107E+02 -.186E+02   0.206E+02 0.112E+02 0.179E+02   -.212E+01 -.515E+00 0.668E+00
   -.187E+02 -.141E+02 -.177E+02   0.210E+02 0.146E+02 0.172E+02   -.230E+01 -.407E+00 0.547E+00
   -.173E+02 -.115E+02 -.154E+02   0.194E+02 0.118E+02 0.151E+02   -.204E+01 -.283E+00 0.288E+00
   -.187E+02 -.103E+02 -.182E+02   0.210E+02 0.104E+02 0.176E+02   -.227E+01 -.132E+00 0.655E+00
   0.285E+02 0.108E+02 0.184E+02   -.314E+02 -.108E+02 -.177E+02   0.275E+01 -.945E-01 -.638E+00
   0.207E+02 0.116E+02 0.179E+02   -.223E+02 -.117E+02 -.175E+02   0.156E+01 0.108E+00 -.454E+00
   0.190E+02 0.138E+02 0.188E+02   -.213E+02 -.142E+02 -.182E+02   0.219E+01 0.439E+00 -.604E+00
   0.193E+02 0.124E+02 0.183E+02   -.214E+02 -.128E+02 -.178E+02   0.185E+01 0.427E+00 -.446E+00
   -.989E-01 0.100E+02 0.185E+02   -.138E+01 -.104E+02 -.178E+02   0.143E+01 0.307E+00 -.638E+00
   0.191E+02 0.117E+02 0.174E+02   -.217E+02 -.114E+02 -.164E+02   0.258E+01 -.305E+00 -.946E+00
   0.182E+02 0.112E+02 0.187E+02   -.203E+02 -.116E+02 -.181E+02   0.209E+01 0.318E+00 -.628E+00
   0.181E+02 0.113E+02 0.172E+02   -.204E+02 -.118E+02 -.166E+02   0.229E+01 0.544E+00 -.677E+00
   -.704E+01 0.631E+01 -.235E+02   0.954E+01 -.572E+01 0.206E+02   -.251E+01 -.560E+00 0.288E+01
   0.452E+01 0.469E+01 -.385E+02   -.267E+01 -.479E+01 0.369E+02   -.179E+01 0.699E-01 0.162E+01
   -.986E+01 0.122E+02 -.223E+02   0.121E+02 -.122E+02 0.196E+02   -.230E+01 -.607E-01 0.260E+01
   -.883E+01 0.918E+01 -.268E+02   0.111E+02 -.928E+01 0.241E+02   -.225E+01 0.693E-01 0.267E+01
   -.928E+01 0.695E+01 -.254E+02   0.110E+02 -.680E+01 0.235E+02   -.165E+01 -.168E+00 0.187E+01
   -.129E+02 0.736E+01 -.292E+02   0.150E+02 -.703E+01 0.262E+02   -.207E+01 -.356E+00 0.299E+01
   -.687E+01 0.104E+02 -.244E+02   0.924E+01 -.104E+02 0.217E+02   -.220E+01 -.401E-01 0.254E+01
   -.776E+01 0.102E+02 -.248E+02   0.101E+02 -.101E+02 0.222E+02   -.237E+01 -.905E-01 0.263E+01
   0.132E+02 -.140E+02 0.262E+02   -.156E+02 0.141E+02 -.236E+02   0.237E+01 -.298E-01 -.258E+01
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   0.618E+02 0.451E+02 -.813E+02   -.761E+02 -.517E+02 0.953E+02   0.115E+02 0.530E+01 -.114E+02
   0.738E+02 0.480E+02 -.742E+02   -.877E+02 -.544E+02 0.876E+02   0.112E+02 0.515E+01 -.109E+02
   0.743E+02 0.469E+02 -.757E+02   -.882E+02 -.534E+02 0.892E+02   0.112E+02 0.528E+01 -.110E+02
   -.295E+02 -.220E+02 -.128E+02   0.299E+02 0.214E+02 0.135E+02   -.144E+00 0.674E+00 -.407E+00
 -----------------------------------------------------------------------------------------------
   0.158E+00 -.449E+00 0.183E+01   0.551E-12 0.473E-12 -.410E-12   0.224E+00 0.553E-02 -.133E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59859      2.67783      4.97492        -0.000083      0.086880      0.024182
      1.61307     -1.00301     11.87790        -0.001979      0.005886      0.013239
      1.82516     10.14291      4.96349         0.054926     -0.063626     -0.033606
     -0.18864      6.50173     11.86974        -0.058440     -0.027723      0.002496
     10.92832      2.64644      4.98202        -0.000220      0.009241      0.015037
      8.94765     -0.98979     11.85848        -0.001678      0.049267      0.000640
      9.12404     10.14244      4.98592        -0.036724     -0.021022      0.007329
      7.15517      6.49935     11.83985         0.086119     -0.078628     -0.009537
     -0.06367      1.23049      1.89846        -0.003088      0.004892      0.039321
     -2.03742     -2.43777      8.79439        -0.001198      0.003605      0.008268
     -1.87416      8.71930      1.88339         0.006647     -0.028693     -0.029993
     -3.84963      5.08939      8.78388        -0.005247     -0.007473     -0.001667
      7.26557      1.22435      1.91316         0.012144      0.012059      0.011604
      5.29245     -2.41545      8.79545         0.004139      0.026610      0.055640
      5.46853      8.73824      1.89478        -0.000444     -0.011927     -0.002030
      3.47277      5.06656      8.77864         0.020280     -0.087615     -0.039699
      1.86057     -5.25199     12.33809        -0.017897      0.001373      0.013852
      2.03381      5.94614      5.46804         0.007376      0.007004      0.022771
      0.05434      2.29412     12.33845        -0.000582      0.006034      0.001449
     11.19138     -1.59484      5.45751        -0.006493     -0.002839      0.018295
      9.19862     -5.20795     12.35043         0.024762      0.033199      0.004917
      9.36083      5.93455      5.46044         0.005576      0.001594      0.023577
      7.38140      2.28192     12.34203         0.012460      0.008889     -0.015237
     -0.29760      5.45201      1.42085        -0.008202     -0.004195     -0.017061
     -2.27973      1.81269      8.29742        -0.010968      0.007879     -0.003793
     -2.12196     12.96066      1.39384        -0.018716     -0.019330     -0.028384
     -4.09315      9.29697      8.30245        -0.008915      0.005356     -0.005755
      7.02051      5.44538      1.42746         0.000018     -0.006322     -0.022923
      5.04217      1.78671      8.30641         0.009273     -0.000504      0.012352
      5.22763     12.96368      1.41897         0.007289      0.001988     -0.006051
      3.22987      9.35140      8.26569         0.021555     -0.000083      0.012334
      3.83018      5.40729      1.16612        -0.008696     -0.015366      0.007628
      1.83795      1.76448      8.06490         0.047397      0.016731     -0.001168
      2.03161     12.90299      1.17289        -0.070218     -0.049487     -0.044712
      0.02561      9.28803      8.03089        -0.022498      0.022973      0.037642
     11.15577      5.39609      1.17364         0.019252      0.024201     -0.007702
      9.18675      1.74634      8.06154        -0.062271      0.034779      0.069629
      9.34734     12.91415      1.16582         0.045539      0.010489     -0.021804
      7.36989      9.24416      8.06070        -0.003182      0.006160      0.016977
     -0.28311     -1.51099      5.71953        -0.034264     -0.022415     -0.005914
     -2.27202     -5.16622     12.56382         0.051721     -0.011374     -0.004579
     -2.09852      5.98231      5.70637        -0.006153     -0.014186     -0.018346
     -4.07295      2.33856     12.58290        -0.142329      0.024696     -0.010067
      7.11708     -1.53270      5.71405        -0.025842     -0.035632      0.042923
      5.04133     -5.17302     12.59614        -0.017959      0.022139     -0.005489
      5.22723      5.98595      5.71432         0.026118     -0.002843      0.014057
      3.24806      2.33940     12.58339         0.058483     -0.033571     -0.028605
      3.77600      2.43648      1.04805        -0.046587      0.015289      0.024873
      1.74602     -1.21738      8.03143         0.050138     -0.028596     -0.030161
      1.97546      9.92793      1.07456        -0.048441     -0.027810      0.000839
     -0.02152      6.29897      7.95464        -0.020324     -0.022272      0.022667
     11.09887      2.40657      1.08521         0.008075     -0.018912      0.001432
      9.17171     -1.23309      7.96645         0.007830     -0.034550      0.051491
      9.29981      9.92638      1.07504         0.139716      0.009162     -0.083127
      7.31616      6.26819      7.95541        -0.029340     -0.013294      0.061333
     -0.23139      1.46469      5.80777        -0.015994     -0.002719     -0.000927
     -2.22332     -2.18394     12.67762         0.004300     -0.020288     -0.032853
     -2.05841      8.95829      5.80227        -0.020145      0.013620     -0.008405
     -4.02404      5.31607     12.68159        -0.081255     -0.024701     -0.010995
      7.09018      1.45131      5.81710        -0.046872      0.023866      0.060568
      5.09966     -2.19673     12.69110         0.039712      0.030156     -0.036274
      5.29346      8.97146      5.80118         0.042870      0.002412     -0.008128
      3.29628      5.31466     12.68330         0.073389      0.034140     -0.034890
      3.62714     -0.18764      2.67239        -0.065629     -0.027159     -0.014137
      1.63165     -3.85244      9.63145        -0.008924      0.036093     -0.020287
      1.83172      7.32058      2.74340        -0.000282      0.009403     -0.032311
     -0.15524      3.69421      9.62464         0.040006      0.037975     -0.055346
     10.95594     -0.20645      2.74514         0.123214      0.040884      0.038629
      8.98283     -3.84999      9.60998        -0.000146     -0.002349     -0.024634
      9.15484      7.31643      2.74450         0.049671      0.021599     -0.010744
      7.17332      3.65731      9.62587         0.041089      0.055263      0.024092
     -0.09121      4.06976      4.13876        -0.053757      0.004783     -0.007537
     -2.07450      0.42522     11.01009        -0.115710     -0.035806      0.046255
     -1.95288     11.55711      4.11129         0.015334      0.036096     -0.059657
     -3.87885      7.92733     11.01628        -0.047236     -0.039124      0.003045
      7.22550      4.06283      4.14523        -0.027740     -0.013026      0.025749
      5.24811      0.41283     11.02319         0.079480     -0.052588      0.042397
      5.48781     11.57422      4.12410         0.002603     -0.040701      0.071837
      3.40988      7.92599     11.02304        -0.029365      0.016522     -0.012509
     -1.79568     -1.98113      5.84096         0.021819      0.015322     -0.000996
     -3.79947     -5.62050     12.70160        -0.014210     -0.019779      0.003807
     -3.62341      5.54106      5.84238        -0.008935      0.001352     -0.003095
     -5.60142      1.89674     12.72119         0.078297      0.007878      0.000592
      5.59911     -2.03410      5.86952         0.056993      0.045668     -0.000797
      3.52784     -5.64442     12.72450        -0.038867      0.004234      0.005217
      3.69941      5.54895      5.85695        -0.032181     -0.007427     -0.001321
      1.72252      1.90167     12.71821        -0.036033     -0.004787      0.001996
      5.35704      5.84481      1.03395         0.015901     -0.002902     -0.001742
      3.37338      2.17152      7.92713        -0.030822      0.010263     -0.005122
      3.55511     13.34753      1.04795         0.053034      0.006424     -0.005281
      1.56180      9.71139      7.90033         0.020331     -0.013584      0.013769
     12.68280      5.83520      1.03853         0.008187     -0.003230     -0.006757
     10.70456      2.20773      7.91155         0.038977      0.001534     -0.000796
     10.87094     13.36694      1.01860        -0.025934     -0.003071     -0.007026
      8.89214      9.69386      7.92808         0.008242     -0.007665     -0.006321
      3.89766      1.37101      2.27632        -0.011182     -0.044553      0.037971
      1.83593     -2.26151      9.26139         0.010028     -0.019865      0.012657
      2.09705      8.88682      2.31521         0.001268     -0.006505      0.004611
      0.09837      5.26868      9.20697         0.001006     -0.017977     -0.000749
     11.22569      1.36178      2.31761        -0.010319     -0.018167      0.010824
      9.27516     -2.29100      9.20095        -0.003886      0.017239     -0.023207
      9.41877      8.88408      2.31371        -0.009217     -0.043347      0.031743
      7.44194      5.22156      9.19159        -0.009197      0.000485     -0.007239
     -0.34579      2.50114      4.56420         0.004018      0.008197     -0.005002
     -2.34525     -1.14157     11.43966         0.014143      0.044733     -0.014783
     -2.20135     10.00720      4.55620         0.042243     -0.006207      0.030479
     -4.16205      6.36865     11.45471         0.009785      0.032880     -0.027027
      6.96449      2.49490      4.57914         0.002676      0.026166     -0.019373
      4.97612     -1.15338     11.45376        -0.002487      0.029742     -0.015124
      5.18996     10.01715      4.56324        -0.003102      0.019458     -0.020495
      3.18565      6.37060     11.43529        -0.015905     -0.037921      0.050078
      5.03857      2.34888      0.09916         0.033322     -0.034586     -0.006892
      3.05471     -1.32757      7.11496        -0.044001     -0.010120      0.026207
      3.23480      9.86140      0.11305         0.021869      0.004082     -0.017335
      1.24402      6.22102      7.00017         0.040278      0.005199     -0.022766
     12.35486      2.30598      0.10711        -0.020662     -0.069154     -0.033637
     10.42139     -1.33266      6.99767        -0.004062     -0.000194     -0.015472
     10.56265      9.84429      0.11416        -0.092776      0.012499      0.088809
      8.56998      6.20079      6.98982         0.034486     -0.001220     -0.041379
     -1.49103      1.54285      6.76715         0.019166     -0.001140     -0.004847
     -3.47951     -2.11394     13.64461        -0.033386     -0.010740      0.023805
     -3.31148      9.03626      6.76738         0.029674      0.013153     -0.021926
     -5.28639      5.38330     13.64273         0.026221      0.007873     -0.034138
      5.82152      1.51341      6.77171         0.041256     -0.010984     -0.052700
      3.84758     -2.12722     13.65827        -0.051511     -0.004971      0.054627
      4.02727      9.06808      6.75714        -0.024407     -0.015143     -0.013073
      2.03521      5.41815     13.63215        -0.072305      0.007610      0.068244
      4.86037     -1.08115      2.12644         0.019332     -0.016285     -0.018270
      2.87729     -4.66960      8.96398         0.042041     -0.051819     -0.027721
      3.05764      6.45034      2.11426        -0.014759      0.008968      0.014572
      1.08354      2.84466      8.98546        -0.009656     -0.000424      0.011160
     12.18346     -1.07368      2.11254        -0.043462      0.025097      0.029556
     10.19646     -4.74815      9.01329         0.005049     -0.013587     -0.009550
     10.38275      6.44282      2.11797        -0.014601      0.004951      0.007909
      8.40162      2.78014      9.01328         0.045668     -0.052279     -0.047993
     -1.32448      4.93334      4.76382         0.018511     -0.002686     -0.011978
     -3.30694      1.29234     11.63569         0.090120     -0.072180     -0.063149
     -3.09141     12.48134      4.78009        -0.039638      0.042287      0.001679
     -5.10321      8.81927     11.62343         0.005930      0.004132      0.008686
      5.99483      4.93236      4.77078         0.007284     -0.003437     -0.007372
      4.02395      1.29208     11.63894        -0.063631      0.054177      0.041244
      4.29021     12.48123      4.75408        -0.038676      0.008470      0.003831
      2.22195      8.81462     11.64385        -0.046718      0.015347      0.035760
      3.69235     -0.19764      4.29908         0.000764     -0.029744     -0.034194
      1.74217     -3.92507     11.22168        -0.000237     -0.005924      0.036222
      1.91934      7.27580      4.34184         0.004855      0.008415      0.023715
     -0.06289      3.63368     11.22073         0.005041     -0.012171      0.047215
     11.04756     -0.26003      4.34203        -0.007437      0.000103     -0.017504
      9.02928     -3.91632     11.21215         0.008401      0.032283     -0.017134
      9.24579      7.27065      4.34187        -0.005054      0.000253      0.009916
      7.25198      3.61825     11.22451        -0.008057     -0.001419      0.010580
     -0.17504      4.11628      2.53972         0.000664     -0.011291     -0.004127
     -2.15750      0.47528      9.41315         0.007656      0.007098     -0.027464
     -2.01675     11.63069      2.52341        -0.002166     -0.001676      0.024752
     -3.95867      7.96379      9.41866         0.006747      0.002520     -0.009482
      7.13347      4.10852      2.54716         0.005525     -0.004683     -0.016487
      5.16724      0.45186      9.42518        -0.010548      0.008783     -0.059665
      5.38718     11.62427      2.52870        -0.012859      0.019580     -0.053488
      3.37874      8.01360      9.42174         0.067835      0.085400      0.004639
      3.66906      3.89610      1.74945         0.002159     -0.024557      0.004800
      1.64608      0.26574      8.67606         0.016774      0.012215     -0.002535
      1.86037     11.40057      1.76515         0.010988      0.032295     -0.004089
     -0.13525      7.78345      8.62103        -0.002294      0.002368      0.006969
     11.00490      3.88158      1.75382         0.009987     -0.023616     -0.017973
      9.06480      0.23461      8.65234        -0.004725     -0.001370     -0.008641
      9.19979     11.40639      1.74780        -0.013599      0.006282      0.005357
      7.20482      7.73853      8.65009        -0.004982      0.008435     -0.003162
     -0.11872     -0.01193      5.12563         0.000946      0.035632      0.001936
     -2.12746     -3.65688     11.98317         0.000833     -0.001172      0.018546
     -1.93744      7.49194      5.11702         0.000801      0.029617      0.002390
     -3.90970      3.84712     11.99703         0.011695      0.010742      0.002868
      7.19759     -0.02304      5.13041         0.014716      0.004912     -0.031167
      5.20447     -3.67315     12.00493        -0.007942     -0.008564      0.004222
      5.38552      7.49529      5.13000         0.006440     -0.010246     -0.013692
      3.40449      3.85126     11.99382        -0.003151     -0.024124      0.005447
      1.31240      4.53835      4.73368         0.027557      0.012681      0.009689
     -0.67000      0.88837     11.60365         0.052508      0.025857      0.021207
     -0.49365     11.98389      4.68873        -0.024993      0.021196     -0.007368
     -2.46984      8.37760     11.61311         0.025647      0.005639      0.006755
      8.63430      4.52772      4.72885         0.010787      0.001620     -0.002369
      6.65916      0.87170     11.61134        -0.037904     -0.020537     -0.023839
      6.90121     12.01975      4.71505        -0.030940      0.000984     -0.014444
      4.84986      8.40094     11.58230        -0.019743      0.055546      0.026785
      2.21448     -0.67146      2.13043         0.045626      0.021870      0.012177
      0.23508     -4.33402      9.03441         0.006401      0.006363      0.007501
      0.42158      6.85746      2.15797         0.010631      0.016060      0.008784
     -1.55625      3.22118      9.03055        -0.017589     -0.015310     -0.004908
      9.54899     -0.66314      2.15409        -0.082282     -0.034828     -0.040619
      7.56716     -4.30731      9.02750        -0.014774      0.057490     -0.024149
      7.74651      6.85158      2.16006        -0.023911     -0.008761     -0.012054
      5.76657      3.19664      9.03295        -0.053715     -0.029085     -0.022103
      1.16925      1.76213      6.57975         0.004705      0.006467     -0.010234
     -0.82129     -1.88150     13.44393         0.001959     -0.004327      0.010382
     -0.65730      9.30969      6.55036         0.029101     -0.000645      0.023096
     -2.63141      5.63640     13.45771         0.081788      0.015235      0.072201
      8.48764      1.75196      6.58946        -0.018246      0.001313     -0.024098
      6.50491     -1.89504     13.45222         0.000327      0.000702      0.004442
      6.68405      9.27415      6.58533        -0.008963     -0.007750     -0.026768
      4.69427      5.64583     13.44201        -0.031212     -0.001746     -0.007545
      2.37471      2.11769      0.28745         0.017287     -0.011051      0.020799
      0.39439     -1.53548      7.19820        -0.020037      0.006127      0.002261
      0.57565      9.62089      0.30490         0.056594      0.002384      0.056636
     -1.41502      5.97463      7.18438         0.030784      0.007525      0.017432
      9.70841      2.09223      0.30570        -0.014224     -0.005310      0.018631
      7.77663     -1.54389      7.19739        -0.042503      0.000220     -0.052050
      7.90069      9.62730      0.30403        -0.035799     -0.004688     -0.028364
      5.91142      5.96548      7.19355        -0.016424     -0.002036     -0.018585
      3.85324     -1.57970      5.48957        -0.015321      0.004489      0.010245
 -----------------------------------------------------------------------------------
    total drift:                               -0.068593     -0.037042     -0.029471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.15860826 eV

  energy  without entropy=    -2095.13039879  energy(sigma->0) =    -2095.14450353

 d Force = 0.5493147E-02[-0.108E-02, 0.121E-01]  d Energy = 0.5478920E-02 0.142E-04
 d Force =-0.2014224E+01[-0.205E+01,-0.198E+01]  d Ewald  =-0.2014240E+01 0.160E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9352: real time      2.9510


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.275E-01   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4933
 eigenvalue spectrum of G is  5.2613  3.8016  0.4552  0.4552


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0753
    FEWALD:  cpu time      0.0126: real time      0.0126
    ORTHCH:  cpu time      0.7398: real time      0.7451
    POTLOK:  cpu time      2.9378: real time      2.9529
    EDDIAG:  cpu time     83.3481: real time     83.9427
    CHARGE:  cpu time      0.2621: real time      0.2638
 writing wavefunctions
     LOOP+:  cpu time   3412.1658: real time   3440.0514


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2472
    SETDIJ:  cpu time      2.6926: real time      2.7056
    TRIAL :  cpu time     85.7169: real time     86.2363
    CORREC:  cpu time    125.8027: real time    126.4651
    CHARGE:  cpu time      3.3631: real time      3.3782
    --------------------------------------------
      LOOP:  cpu time    217.8355: real time    219.0476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1296243E+00  (-0.1122891E+00)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9825274 magnetization       3.5747998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.48039275
  -exchange      EXHF   =      4799.89756699
  -V(xc)+E(xc)   XCENC  =      1966.97705545
  PAW double counting   =    318862.26229752  -317984.71685648
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.16957647
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.02898327 eV

  energy without entropy =    -2095.00077379  energy(sigma->0) =    -2095.01487853
  exchange ACFDT corr.  =        -0.59712415  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2519: real time      0.2532
    SETDIJ:  cpu time      2.6927: real time      2.7038
    TRIAL :  cpu time     85.8403: real time     86.2891
    CORREC:  cpu time     86.9405: real time     87.4505
    CHARGE:  cpu time      0.2644: real time      0.2657
    --------------------------------------------
      LOOP:  cpu time    176.0431: real time    177.0281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125604E+00  (-0.2050786E-01)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9841159 magnetization       3.5745555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.26665649
  -exchange      EXHF   =      4799.87559573
  -V(xc)+E(xc)   XCENC  =      1966.96754675
  PAW double counting   =    318832.74817888  -317955.20411822
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.46301280
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14154369 eV

  energy without entropy =    -2095.11333422  energy(sigma->0) =    -2095.12743895
  exchange ACFDT corr.  =        -0.59840207  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2473
    SETDIJ:  cpu time      2.6964: real time      2.7080
    TRIAL :  cpu time     88.2763: real time     88.8549
    CORREC:  cpu time     86.8164: real time     87.2801
    CHARGE:  cpu time      0.2606: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    178.3077: real time    179.3660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2051498E-01  (-0.2810510E-02)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837273 magnetization       3.5745200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.65309584
  -exchange      EXHF   =      4799.90509056
  -V(xc)+E(xc)   XCENC  =      1966.98129240
  PAW double counting   =    318855.55940407  -317978.02032660
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.13534573
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16205867 eV

  energy without entropy =    -2095.13384919  energy(sigma->0) =    -2095.14795393
  exchange ACFDT corr.  =        -0.59915701  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2489: real time      0.2502
    SETDIJ:  cpu time      2.6975: real time      2.7081
    TRIAL :  cpu time     85.7872: real time     86.2319
    CORREC:  cpu time     86.8210: real time     87.2803
    CHARGE:  cpu time      0.2612: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    175.8279: real time    176.7468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2804908E-02  (-0.5664894E-03)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9836768 magnetization       3.5746087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.56662936
  -exchange      EXHF   =      4799.89863548
  -V(xc)+E(xc)   XCENC  =      1966.97776750
  PAW double counting   =    318856.55393498  -317979.01230620
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21718844
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16486358 eV

  energy without entropy =    -2095.13665410  energy(sigma->0) =    -2095.15075884
  exchange ACFDT corr.  =        -0.59960848  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2477: real time      0.2492
    SETDIJ:  cpu time      2.6945: real time      2.7054
    TRIAL :  cpu time     85.8311: real time     86.2774
    CORREC:  cpu time     86.7292: real time     87.1903
    CHARGE:  cpu time      0.2666: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time    175.7800: real time    176.7034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5640099E-03  (-0.1427941E-03)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837487 magnetization       3.5746251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.54597769
  -exchange      EXHF   =      4799.89793535
  -V(xc)+E(xc)   XCENC  =      1966.97719510
  PAW double counting   =    318853.04808273  -317975.50757465
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23601089
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16542759 eV

  energy without entropy =    -2095.13721811  energy(sigma->0) =    -2095.15132285
  exchange ACFDT corr.  =        -0.59999247  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2488: real time      0.2502
    SETDIJ:  cpu time      2.6915: real time      2.7024
    TRIAL :  cpu time     85.5495: real time     86.0470
    CORREC:  cpu time     86.8200: real time     87.3260
    CHARGE:  cpu time      0.2583: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.5771: real time    176.5977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416753E-03  (-0.5443477E-04)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837606 magnetization       3.5745866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55887308
  -exchange      EXHF   =      4799.89998436
  -V(xc)+E(xc)   XCENC  =      1966.97798195
  PAW double counting   =    318850.80132913  -317973.26102374
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22589035
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16556926 eV

  energy without entropy =    -2095.13735978  energy(sigma->0) =    -2095.15146452
  exchange ACFDT corr.  =        -0.60031405  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2469: real time      0.2485
    SETDIJ:  cpu time      2.6892: real time      2.7021
    TRIAL :  cpu time     85.7760: real time     86.3284
    CORREC:  cpu time     87.2964: real time     88.0229
    CHARGE:  cpu time      0.2658: real time      0.2676
    --------------------------------------------
      LOOP:  cpu time    176.2860: real time    177.5836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5445254E-04  (-0.2657758E-04)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837365 magnetization       3.5745482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.56375030
  -exchange      EXHF   =      4799.90100748
  -V(xc)+E(xc)   XCENC  =      1966.97830577
  PAW double counting   =    318850.19476612  -317972.65424676
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22262850
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16562372 eV

  energy without entropy =    -2095.13741424  energy(sigma->0) =    -2095.15151898
  exchange ACFDT corr.  =        -0.60065096  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2478: real time      0.2491
    SETDIJ:  cpu time      2.6954: real time      2.7063
    TRIAL :  cpu time     90.6031: real time     91.1216
    CORREC:  cpu time     86.7933: real time     87.2710
    CHARGE:  cpu time      0.2608: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    180.6117: real time    181.6242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2675614E-04  (-0.1457047E-04)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837206 magnetization       3.5745215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55713870
  -exchange      EXHF   =      4799.90083852
  -V(xc)+E(xc)   XCENC  =      1966.97808399
  PAW double counting   =    318851.08688381  -317973.54647257
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22876798
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16565047 eV

  energy without entropy =    -2095.13744099  energy(sigma->0) =    -2095.15154573
  exchange ACFDT corr.  =        -0.60102101  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2485
    SETDIJ:  cpu time      2.6947: real time      2.7057
    TRIAL :  cpu time     85.9230: real time     86.3672
    CORREC:  cpu time     86.9731: real time     87.4315
    CHARGE:  cpu time      0.2703: real time      0.2722
    --------------------------------------------
      LOOP:  cpu time    176.1205: real time    177.0403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456868E-04  (-0.6670615E-05)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837299 magnetization       3.5744966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55408939
  -exchange      EXHF   =      4799.90092824
  -V(xc)+E(xc)   XCENC  =      1966.97798425
  PAW double counting   =    318852.26705770  -317974.72670157
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23176673
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16566504 eV

  energy without entropy =    -2095.13745556  energy(sigma->0) =    -2095.15156030
  exchange ACFDT corr.  =        -0.60140199  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2476
    SETDIJ:  cpu time      2.6974: real time      2.7092
    TRIAL :  cpu time     85.8391: real time     86.2905
    CORREC:  cpu time     86.8219: real time     87.2796
    CHARGE:  cpu time      0.2578: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    175.8636: real time    176.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6666167E-05  (-0.3649370E-05)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837388 magnetization       3.5744692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55671491
  -exchange      EXHF   =      4799.90141141
  -V(xc)+E(xc)   XCENC  =      1966.97809680
  PAW double counting   =    318852.80675072  -317975.26632739
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22981081
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16567171 eV

  energy without entropy =    -2095.13746223  energy(sigma->0) =    -2095.15156697
  exchange ACFDT corr.  =        -0.60170884  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2473: real time      0.2486
    SETDIJ:  cpu time      2.6951: real time      2.7061
    TRIAL :  cpu time     85.9519: real time     86.3969
    CORREC:  cpu time     86.8696: real time     87.3285
    CHARGE:  cpu time      0.2562: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    176.0305: real time    176.9506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3671310E-05  (-0.2324932E-05)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837332 magnetization       3.5744443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55876323
  -exchange      EXHF   =      4799.90174744
  -V(xc)+E(xc)   XCENC  =      1966.97815543
  PAW double counting   =    318852.94465707  -317975.40422767
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22816688
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16567538 eV

  energy without entropy =    -2095.13746590  energy(sigma->0) =    -2095.15157064
  exchange ACFDT corr.  =        -0.60196402  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2467
    SETDIJ:  cpu time      2.6856: real time      2.6961
    TRIAL :  cpu time     86.0379: real time     86.4941
    CORREC:  cpu time     86.9642: real time     87.4187
    CHARGE:  cpu time      0.2551: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    176.2003: real time    177.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326962E-05  (-0.1725250E-05)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837253 magnetization       3.5744234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55784429
  -exchange      EXHF   =      4799.90179365
  -V(xc)+E(xc)   XCENC  =      1966.97808805
  PAW double counting   =    318853.07477772  -317975.53432582
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22908949
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16567771 eV

  energy without entropy =    -2095.13746823  energy(sigma->0) =    -2095.15157297
  exchange ACFDT corr.  =        -0.60216897  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2480: real time      0.2492
    SETDIJ:  cpu time      2.6907: real time      2.7012
    TRIAL :  cpu time     85.6852: real time     86.1306
    CORREC:  cpu time     86.9949: real time     87.4847
    CHARGE:  cpu time      0.2553: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    175.8750: real time    176.8358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1716965E-05  (-0.1214289E-05)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837253 magnetization       3.5744095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55699523
  -exchange      EXHF   =      4799.90183926
  -V(xc)+E(xc)   XCENC  =      1966.97802978
  PAW double counting   =    318853.28825609  -317975.74773149
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23000030
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16567942 eV

  energy without entropy =    -2095.13746994  energy(sigma->0) =    -2095.15157468
  exchange ACFDT corr.  =        -0.60234138  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2470: real time      0.2486
    SETDIJ:  cpu time      2.6890: real time      2.7007
    TRIAL :  cpu time     85.7630: real time     86.2515
    CORREC:  cpu time     96.8704: real time     99.2700
    CHARGE:  cpu time      0.2570: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    185.8273: real time    188.7409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229967E-05  (-0.6954458E-06)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837271 magnetization       3.5744012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55803118
  -exchange      EXHF   =      4799.90202408
  -V(xc)+E(xc)   XCENC  =      1966.97805244
  PAW double counting   =    318853.48396519  -317975.94338760
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22922604
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16568065 eV

  energy without entropy =    -2095.13747117  energy(sigma->0) =    -2095.15157591
  exchange ACFDT corr.  =        -0.60248186  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2468
    SETDIJ:  cpu time      2.6864: real time      2.6995
    TRIAL :  cpu time     90.2664: real time     90.7594
    CORREC:  cpu time     86.7329: real time     87.2471
    EDDIAG:  cpu time     83.4603: real time     83.9436
    CHARGE:  cpu time      0.2860: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time    263.6885: real time    265.1972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6910977E-06  (-0.3906177E-06)
 number of electron    1124.0000008 magnetization       4.9999985
 augmentation part      141.9837256 magnetization       3.5743949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.54858715
  -Hartree energ DENC   =    -27110.55865239
  -exchange      EXHF   =      4799.90220605
  -V(xc)+E(xc)   XCENC  =      1966.97806916
  PAW double counting   =    318853.55573571  -317976.01514696
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22876166
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16568134 eV

  energy without entropy =    -2095.13747186  energy(sigma->0) =    -2095.15157660
  exchange ACFDT corr.  =        -0.60257732  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9682


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2702       2  -5.0911       3  -5.2819       4  -5.1795       5  -5.1192
       6  -5.1782       7  -5.1383       8  -5.2911       9  -5.2581      10  -5.1561
      11  -5.1743      12  -5.0846      13  -5.2059      14  -5.2309      15  -5.0952
      16  -5.2704      17 -70.7329      18 -70.7310      19 -70.6866      20 -70.7413
      21 -71.2301      22 -70.6794      23 -70.7050      24 -70.7286      25 -70.6840
      26 -70.8989      27 -70.7402      28 -70.6933      29 -70.7245      30 -70.7792
      31 -71.0961      32 -81.9690      33 -82.0203      34 -82.0753      35 -82.1130
      36 -82.0044      37 -81.9622      38 -82.0405      39 -82.0162      40 -82.0992
      41 -82.0949      42 -81.9695      43 -81.9403      44 -82.0777      45 -82.1648
      46 -81.9699      47 -81.9728      48 -82.0697      49 -82.1451      50 -81.9520
      51 -81.9946      52 -82.1523      53 -82.0097      54 -81.9538      55 -81.9533
      56 -81.9757      57 -81.9782      58 -82.1048      59 -81.9973      60 -81.9909
      61 -81.9838      62 -82.0288      63 -82.1438      64 -82.0439      65 -81.6643
      66 -81.6107      67 -81.6147      68 -81.6603      69 -81.8341      70 -81.5957
      71 -81.6111      72 -81.6196      73 -81.5638      74 -82.0840      75 -81.6523
      76 -81.6023      77 -81.6164      78 -81.6557      79 -82.3157      80 -63.4669
      81 -63.6594      82 -63.3713      83 -63.3808      84 -63.8423      85 -63.5361
      86 -63.4051      87 -63.3662      88 -63.3794      89 -63.4266      90 -63.4703
      91 -63.6309      92 -63.4160      93 -63.3650      94 -63.5117      95 -63.4268
      96 -64.5315      97 -64.3382      98 -64.2183      99 -64.2359     100 -64.3134
     101 -64.3771     102 -64.2103     103 -64.2230     104 -64.2339     105 -64.2027
     106 -64.5888     107 -64.2541     108 -64.2271     109 -64.2357     110 -64.2771
     111 -64.7003     112 -63.3899     113 -63.8958     114 -63.2836     115 -63.3408
     116 -63.7334     117 -63.3524     118 -63.2966     119 -63.2865     120 -63.3028
     121 -63.3300     122 -63.3931     123 -63.3938     124 -63.3393     125 -63.3009
     126 -63.4786     127 -63.4163     128 -64.3949     129 -64.2103     130 -64.1066
     131 -64.1406     132 -64.1639     133 -64.2470     134 -64.1199     135 -64.1024
     136 -64.1073     137 -64.0645     138 -64.4483     139 -64.1876     140 -64.1044
     141 -64.1125     142 -64.2038     143 -64.5921     144 -64.3206     145 -63.1090
     146 -63.0898     147 -63.0717     148 -63.1184     149 -63.4812     150 -63.0525
     151 -63.0822     152 -63.0995     153 -63.0361     154 -63.4305     155 -63.1047
     156 -63.0631     157 -63.0907     158 -63.1216     159 -64.1484     160 -64.1695
     161 -64.2653     162 -64.1658     163 -64.1912     164 -64.2289     165 -64.1416
     166 -64.1467     167 -64.1532     168 -64.2003     169 -64.1774     170 -64.1713
     171 -64.1158     172 -64.2145     173 -64.2265     174 -64.1344     175 -64.2051
     176 -63.0853     177 -63.0240     178 -64.3858     179 -63.1197     180 -63.0458
     181 -63.0706     182 -63.1106     183 -64.5898     184 -63.4168     185 -63.1203
     186 -63.0754     187 -63.0521     188 -63.1118     189 -63.3745     190 -63.0403
     191 -63.0795     192 -64.2333     193 -64.2102     194 -64.3274     195 -64.2714
     196 -64.2095     197 -64.2183     198 -64.2474     199 -64.3300     200 -64.3116
     201 -64.3833     202 -64.1791     203 -64.2061     204 -64.3807     205 -64.2859
     206 -64.1885     207 -64.1953     208 -42.7444



 E-fermi :  -1.3337     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.2885967372

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8346      1.00000
      2     -23.7629      1.00000
      3     -23.7151      1.00000
      4     -23.6903      1.00000
      5     -23.6050      1.00000
      6     -23.5960      1.00000
      7     -23.5474      1.00000
      8     -23.5419      1.00000
      9     -23.4777      1.00000
     10     -23.3848      1.00000
     11     -23.3397      1.00000
     12     -23.2845      1.00000
     13     -23.2742      1.00000
     14     -23.2547      1.00000
     15     -23.2371      1.00000
     16     -23.2178      1.00000
     17     -23.0504      1.00000
     18     -23.0278      1.00000
     19     -23.0229      1.00000
     20     -22.9983      1.00000
     21     -22.9876      1.00000
     22     -22.9746      1.00000
     23     -22.9684      1.00000
     24     -22.9557      1.00000
     25     -22.9507      1.00000
     26     -22.9370      1.00000
     27     -22.9239      1.00000
     28     -22.9198      1.00000
     29     -22.7046      1.00000
     30     -22.6249      1.00000
     31     -22.5738      1.00000
     32     -22.5432      1.00000
     33     -22.4510      1.00000
     34     -22.4040      1.00000
     35     -22.3791      1.00000
     36     -22.3448      1.00000
     37     -22.3398      1.00000
     38     -22.3329      1.00000
     39     -22.3164      1.00000
     40     -22.3110      1.00000
     41     -22.2937      1.00000
     42     -22.2830      1.00000
     43     -22.2665      1.00000
     44     -22.2531      1.00000
     45     -22.1444      1.00000
     46     -21.9850      1.00000
     47     -21.9512      1.00000
     48     -21.9032      1.00000
     49     -21.8640      1.00000
     50     -21.8613      1.00000
     51     -21.8585      1.00000
     52     -21.8512      1.00000
     53     -21.8266      1.00000
     54     -21.8219      1.00000
     55     -21.8216      1.00000
     56     -21.8139      1.00000
     57     -21.8120      1.00000
     58     -21.7903      1.00000
     59     -21.7865      1.00000
     60     -21.7847      1.00000
     61     -21.7793      1.00000
     62     -21.7746      1.00000
     63     -21.7654      1.00000
     64     -21.7534      1.00000
     65     -21.7406      1.00000
     66     -21.7345      1.00000
     67     -21.7233      1.00000
     68     -21.6067      1.00000
     69     -21.5913      1.00000
     70     -21.5358      1.00000
     71     -21.5008      1.00000
     72     -21.4866      1.00000
     73     -21.4582      1.00000
     74     -21.4446      1.00000
     75     -21.4159      1.00000
     76     -21.3996      1.00000
     77     -21.3856      1.00000
     78     -21.3798      1.00000
     79     -21.3580      1.00000
     80     -21.3518      1.00000
     81     -21.3350      1.00000
     82     -21.3117      1.00000
     83     -21.2942      1.00000
     84     -21.2762      1.00000
     85     -21.2732      1.00000
     86     -21.2576      1.00000
     87     -21.2556      1.00000
     88     -21.1567      1.00000
     89     -21.1462      1.00000
     90     -21.0913      1.00000
     91     -21.0744      1.00000
     92     -21.0642      1.00000
     93     -21.0544      1.00000
     94     -21.0397      1.00000
     95     -21.0321      1.00000
     96     -21.0134      1.00000
     97     -21.0013      1.00000
     98     -20.9922      1.00000
     99     -20.9816      1.00000
    100     -20.9748      1.00000
    101     -20.9680      1.00000
    102     -20.9643      1.00000
    103     -20.9517      1.00000
    104     -20.9483      1.00000
    105     -20.9358      1.00000
    106     -20.9054      1.00000
    107     -20.9037      1.00000
    108     -20.9008      1.00000
    109     -20.8959      1.00000
    110     -20.8848      1.00000
    111     -20.8733      1.00000
    112     -20.8661      1.00000
    113     -20.8639      1.00000
    114     -20.8581      1.00000
    115     -20.8228      1.00000
    116     -20.8111      1.00000
    117     -20.7340      1.00000
    118     -20.7276      1.00000
    119     -20.6813      1.00000
    120     -20.6737      1.00000
    121     -20.6428      1.00000
    122     -20.6387      1.00000
    123     -20.5461      1.00000
    124     -20.5400      1.00000
    125     -20.5057      1.00000
    126     -20.5021      1.00000
    127     -20.4700      1.00000
    128     -20.4646      1.00000
    129     -13.5708      1.00000
    130     -13.5596      1.00000
    131     -13.5500      1.00000
    132     -13.5435      1.00000
    133     -13.5389      1.00000
    134     -13.5331      1.00000
    135     -13.5328      1.00000
    136     -13.5215      1.00000
    137     -13.5126      1.00000
    138     -13.5124      1.00000
    139     -13.5073      1.00000
    140     -13.5031      1.00000
    141     -13.4979      1.00000
    142     -13.4880      1.00000
    143     -13.4843      1.00000
    144     -13.4833      1.00000
    145     -13.4754      1.00000
    146     -13.4659      1.00000
    147     -13.4628      1.00000
    148     -13.4606      1.00000
    149     -13.4577      1.00000
    150     -13.4522      1.00000
    151     -13.4401      1.00000
    152     -13.4380      1.00000
    153     -13.4349      1.00000
    154     -13.4324      1.00000
    155     -13.4263      1.00000
    156     -13.4218      1.00000
    157     -13.4113      1.00000
    158     -13.4056      1.00000
    159     -13.3975      1.00000
    160     -13.3924      1.00000
    161     -13.3891      1.00000
    162     -13.3830      1.00000
    163     -13.3780      1.00000
    164     -13.3751      1.00000
    165     -13.3736      1.00000
    166     -13.3713      1.00000
    167     -13.3642      1.00000
    168     -13.3587      1.00000
    169     -13.3552      1.00000
    170     -13.3428      1.00000
    171     -13.3388      1.00000
    172     -13.3384      1.00000
    173     -13.3235      1.00000
    174     -13.3040      1.00000
    175     -13.2943      1.00000
    176     -13.2887      1.00000
    177     -11.5806      1.00000
    178     -11.4757      1.00000
    179     -11.3947      1.00000
    180     -11.3712      1.00000
    181     -10.9667      1.00000
    182     -10.9573      1.00000
    183     -10.8620      1.00000
    184     -10.8457      1.00000
    185     -10.8229      1.00000
    186     -10.8085      1.00000
    187     -10.7518      1.00000
    188     -10.7204      1.00000
    189     -10.6744      1.00000
    190     -10.6045      1.00000
    191     -10.5640      1.00000
    192     -10.5182      1.00000
    193     -10.2166      1.00000
    194     -10.1539      1.00000
    195     -10.1280      1.00000
    196     -10.0954      1.00000
    197     -10.0418      1.00000
    198     -10.0041      1.00000
    199      -9.9690      1.00000
    200      -9.9633      1.00000
    201      -9.9326      1.00000
    202      -9.8323      1.00000
    203      -9.8031      1.00000
    204      -9.7699      1.00000
    205      -9.5686      1.00000
    206      -9.4886      1.00000
    207      -9.3283      1.00000
    208      -9.2667      1.00000
    209      -9.0781      1.00000
    210      -9.0650      1.00000
    211      -9.0421      1.00000
    212      -8.9433      1.00000
    213      -8.8946      1.00000
    214      -8.8471      1.00000
    215      -8.8289      1.00000
    216      -8.8083      1.00000
    217      -8.8069      1.00000
    218      -8.7790      1.00000
    219      -8.7606      1.00000
    220      -8.7450      1.00000
    221      -8.6422      1.00000
    222      -8.5761      1.00000
    223      -8.4708      1.00000
    224      -8.4025      1.00000
    225      -8.3567      1.00000
    226      -8.2013      1.00000
    227      -8.1863      1.00000
    228      -8.1499      1.00000
    229      -8.0632      1.00000
    230      -8.0460      1.00000
    231      -7.9897      1.00000
    232      -7.9884      1.00000
    233      -7.9696      1.00000
    234      -7.9461      1.00000
    235      -7.9090      1.00000
    236      -7.8954      1.00000
    237      -7.8859      1.00000
    238      -7.8576      1.00000
    239      -7.8384      1.00000
    240      -7.8138      1.00000
    241      -7.8071      1.00000
    242      -7.7851      1.00000
    243      -7.7669      1.00000
    244      -7.7184      1.00000
    245      -7.7118      1.00000
    246      -7.6890      1.00000
    247      -7.6593      1.00000
    248      -7.6360      1.00000
    249      -7.5909      1.00000
    250      -7.5542      1.00000
    251      -7.5406      1.00000
    252      -7.5245      1.00000
    253      -7.5178      1.00000
    254      -7.4653      1.00000
    255      -7.4396      1.00000
    256      -7.4045      1.00000
    257      -7.4007      1.00000
    258      -7.3931      1.00000
    259      -7.3369      1.00000
    260      -7.3320      1.00000
    261      -7.2797      1.00000
    262      -7.2123      1.00000
    263      -6.9028      1.00000
    264      -6.8630      1.00000
    265      -6.8389      1.00000
    266      -6.8074      1.00000
    267      -6.7786      1.00000
    268      -6.7759      1.00000
    269      -6.7418      1.00000
    270      -6.7367      1.00000
    271      -6.7013      1.00000
    272      -6.6991      1.00000
    273      -6.6729      1.00000
    274      -6.6478      1.00000
    275      -6.6373      1.00000
    276      -6.6013      1.00000
    277      -6.5963      1.00000
    278      -6.5657      1.00000
    279      -6.5465      1.00000
    280      -6.5415      1.00000
    281      -6.5252      1.00000
    282      -6.4841      1.00000
    283      -6.4645      1.00000
    284      -6.4367      1.00000
    285      -6.4193      1.00000
    286      -6.3929      1.00000
    287      -6.3832      1.00000
    288      -6.3641      1.00000
    289      -6.3571      1.00000
    290      -6.3141      1.00000
    291      -6.2840      1.00000
    292      -6.2825      1.00000
    293      -6.2479      1.00000
    294      -6.2156      1.00000
    295      -6.1986      1.00000
    296      -6.1900      1.00000
    297      -6.1771      1.00000
    298      -6.1660      1.00000
    299      -6.1356      1.00000
    300      -6.1249      1.00000
    301      -6.1094      1.00000
    302      -6.0701      1.00000
    303      -6.0633      1.00000
    304      -6.0500      1.00000
    305      -6.0207      1.00000
    306      -6.0070      1.00000
    307      -5.9928      1.00000
    308      -5.9612      1.00000
    309      -5.9159      1.00000
    310      -5.8641      1.00000
    311      -5.8364      1.00000
    312      -5.7922      1.00000
    313      -5.7690      1.00000
    314      -5.7374      1.00000
    315      -5.7356      1.00000
    316      -5.6966      1.00000
    317      -5.6808      1.00000
    318      -5.5816      1.00000
    319      -5.5615      1.00000
    320      -5.5198      1.00000
    321      -5.5058      1.00000
    322      -5.4292      1.00000
    323      -5.4078      1.00000
    324      -5.3977      1.00000
    325      -5.3677      1.00000
    326      -5.3425      1.00000
    327      -5.3410      1.00000
    328      -5.2919      1.00000
    329      -5.2842      1.00000
    330      -5.2651      1.00000
    331      -5.2359      1.00000
    332      -5.2084      1.00000
    333      -5.1988      1.00000
    334      -5.1722      1.00000
    335      -5.1567      1.00000
    336      -5.1126      1.00000
    337      -5.1105      1.00000
    338      -5.0835      1.00000
    339      -5.0707      1.00000
    340      -5.0483      1.00000
    341      -4.9967      1.00000
    342      -4.9916      1.00000
    343      -4.9739      1.00000
    344      -4.9565      1.00000
    345      -4.9393      1.00000
    346      -4.9244      1.00000
    347      -4.9121      1.00000
    348      -4.9040      1.00000
    349      -4.9023      1.00000
    350      -4.8682      1.00000
    351      -4.8615      1.00000
    352      -4.8312      1.00000
    353      -4.8241      1.00000
    354      -4.8129      1.00000
    355      -4.8054      1.00000
    356      -4.7892      1.00000
    357      -4.7833      1.00000
    358      -4.7595      1.00000
    359      -4.7455      1.00000
    360      -4.7294      1.00000
    361      -4.7037      1.00000
    362      -4.6881      1.00000
    363      -4.6799      1.00000
    364      -4.6720      1.00000
    365      -4.6609      1.00000
    366      -4.6541      1.00000
    367      -4.6433      1.00000
    368      -4.6115      1.00000
    369      -4.5970      1.00000
    370      -4.5783      1.00000
    371      -4.5595      1.00000
    372      -4.5546      1.00000
    373      -4.5418      1.00000
    374      -4.5332      1.00000
    375      -4.5232      1.00000
    376      -4.4998      1.00000
    377      -4.4765      1.00000
    378      -4.4729      1.00000
    379      -4.4614      1.00000
    380      -4.4610      1.00000
    381      -4.4405      1.00000
    382      -4.4307      1.00000
    383      -4.4228      1.00000
    384      -4.4029      1.00000
    385      -4.3985      1.00000
    386      -4.3925      1.00000
    387      -4.3712      1.00000
    388      -4.3590      1.00000
    389      -4.3341      1.00000
    390      -4.3180      1.00000
    391      -4.3093      1.00000
    392      -4.3034      1.00000
    393      -4.2906      1.00000
    394      -4.2764      1.00000
    395      -4.2594      1.00000
    396      -4.2498      1.00000
    397      -4.2287      1.00000
    398      -4.2138      1.00000
    399      -4.1956      1.00000
    400      -4.1828      1.00000
    401      -4.1746      1.00000
    402      -4.1510      1.00000
    403      -4.1331      1.00000
    404      -4.1133      1.00000
    405      -4.0963      1.00000
    406      -4.0701      1.00000
    407      -4.0639      1.00000
    408      -4.0372      1.00000
    409      -4.0227      1.00000
    410      -3.9942      1.00000
    411      -3.9715      1.00000
    412      -3.9566      1.00000
    413      -3.9508      1.00000
    414      -3.9429      1.00000
    415      -3.9347      1.00000
    416      -3.9183      1.00000
    417      -3.8877      1.00000
    418      -3.8786      1.00000
    419      -3.8660      1.00000
    420      -3.8583      1.00000
    421      -3.8397      1.00000
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    423      -3.8122      1.00000
    424      -3.7715      1.00000
    425      -3.7508      1.00000
    426      -3.7372      1.00000
    427      -3.7176      1.00000
    428      -3.6968      1.00000
    429      -3.6881      1.00000
    430      -3.6727      1.00000
    431      -3.6614      1.00000
    432      -3.6372      1.00000
    433      -3.6293      1.00000
    434      -3.6228      1.00000
    435      -3.6064      1.00000
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    437      -3.5821      1.00000
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    450      -3.4381      1.00000
    451      -3.4199      1.00000
    452      -3.4157      1.00000
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    454      -3.3966      1.00000
    455      -3.3901      1.00000
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    458      -3.3533      1.00000
    459      -3.3388      1.00000
    460      -3.3125      1.00000
    461      -3.2994      1.00000
    462      -3.2888      1.00000
    463      -3.2713      1.00000
    464      -3.2599      1.00000
    465      -3.2442      1.00000
    466      -3.2266      1.00000
    467      -3.2215      1.00000
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    469      -3.2158      1.00000
    470      -3.1837      1.00000
    471      -3.1821      1.00000
    472      -3.1638      1.00000
    473      -3.1612      1.00000
    474      -3.1390      1.00000
    475      -3.1311      1.00000
    476      -3.1286      1.00000
    477      -3.1035      1.00000
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    479      -3.0706      1.00000
    480      -3.0663      1.00000
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    482      -3.0455      1.00000
    483      -3.0336      1.00000
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    487      -2.9922      1.00000
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    700      11.1717      0.00000
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    728      11.6889      0.00000
    729      11.7352      0.00000
    730      11.7452      0.00000
    731      11.8087      0.00000
    732      11.8099      0.00000
    733      11.8356      0.00000
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    736      11.8566      0.00000
    737      11.8742      0.00000
    738      11.8779      0.00000
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    745      12.0010      0.00000
    746      12.0116      0.00000
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    750      12.0550      0.00000
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    765      12.3056      0.00000
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    767      12.3765      0.00000
    768      12.4663      0.00000
 Fermi energy:        -1.3337468557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7971      1.00000
      2     -23.7607      1.00000
      3     -23.7171      1.00000
      4     -23.6842      1.00000
      5     -23.5979      1.00000
      6     -23.5941      1.00000
      7     -23.5472      1.00000
      8     -23.5375      1.00000
      9     -23.4297      1.00000
     10     -23.3934      1.00000
     11     -23.3443      1.00000
     12     -23.2804      1.00000
     13     -23.2678      1.00000
     14     -23.2512      1.00000
     15     -23.2331      1.00000
     16     -23.2140      1.00000
     17     -23.0395      1.00000
     18     -23.0235      1.00000
     19     -23.0143      1.00000
     20     -23.0030      1.00000
     21     -22.9876      1.00000
     22     -22.9697      1.00000
     23     -22.9605      1.00000
     24     -22.9541      1.00000
     25     -22.9515      1.00000
     26     -22.9336      1.00000
     27     -22.9213      1.00000
     28     -22.9143      1.00000
     29     -22.6425      1.00000
     30     -22.6208      1.00000
     31     -22.5740      1.00000
     32     -22.5377      1.00000
     33     -22.4332      1.00000
     34     -22.3896      1.00000
     35     -22.3676      1.00000
     36     -22.3418      1.00000
     37     -22.3357      1.00000
     38     -22.3290      1.00000
     39     -22.3137      1.00000
     40     -22.3079      1.00000
     41     -22.2959      1.00000
     42     -22.2809      1.00000
     43     -22.2664      1.00000
     44     -22.2439      1.00000
     45     -21.9769      1.00000
     46     -21.9578      1.00000
     47     -21.9097      1.00000
     48     -21.8679      1.00000
     49     -21.8639      1.00000
     50     -21.8562      1.00000
     51     -21.8430      1.00000
     52     -21.8266      1.00000
     53     -21.8210      1.00000
     54     -21.8202      1.00000
     55     -21.8157      1.00000
     56     -21.8123      1.00000
     57     -21.7896      1.00000
     58     -21.7862      1.00000
     59     -21.7839      1.00000
     60     -21.7788      1.00000
     61     -21.7672      1.00000
     62     -21.7549      1.00000
     63     -21.7489      1.00000
     64     -21.7404      1.00000
     65     -21.7345      1.00000
     66     -21.7234      1.00000
     67     -21.6242      1.00000
     68     -21.5815      1.00000
     69     -21.5513      1.00000
     70     -21.4987      1.00000
     71     -21.4735      1.00000
     72     -21.4507      1.00000
     73     -21.4288      1.00000
     74     -21.4009      1.00000
     75     -21.3837      1.00000
     76     -21.3658      1.00000
     77     -21.3593      1.00000
     78     -21.3374      1.00000
     79     -21.3123      1.00000
     80     -21.2758      1.00000
     81     -21.2739      1.00000
     82     -21.2702      1.00000
     83     -21.2521      1.00000
     84     -21.2418      1.00000
     85     -21.1913      1.00000
     86     -21.1756      1.00000
     87     -21.1514      1.00000
     88     -21.1337      1.00000
     89     -21.1009      1.00000
     90     -21.0798      1.00000
     91     -21.0644      1.00000
     92     -21.0617      1.00000
     93     -21.0495      1.00000
     94     -21.0386      1.00000
     95     -21.0127      1.00000
     96     -21.0042      1.00000
     97     -20.9997      1.00000
     98     -20.9880      1.00000
     99     -20.9800      1.00000
    100     -20.9718      1.00000
    101     -20.9643      1.00000
    102     -20.9592      1.00000
    103     -20.9483      1.00000
    104     -20.9479      1.00000
    105     -20.9170      1.00000
    106     -20.9039      1.00000
    107     -20.9002      1.00000
    108     -20.8975      1.00000
    109     -20.8845      1.00000
    110     -20.8739      1.00000
    111     -20.8658      1.00000
    112     -20.8638      1.00000
    113     -20.8580      1.00000
    114     -20.8447      1.00000
    115     -20.8225      1.00000
    116     -20.8110      1.00000
    117     -20.7339      1.00000
    118     -20.7272      1.00000
    119     -20.6801      1.00000
    120     -20.6737      1.00000
    121     -20.6428      1.00000
    122     -20.6387      1.00000
    123     -20.5460      1.00000
    124     -20.5397      1.00000
    125     -20.5044      1.00000
    126     -20.5023      1.00000
    127     -20.4700      1.00000
    128     -20.4646      1.00000
    129     -13.5710      1.00000
    130     -13.5600      1.00000
    131     -13.5500      1.00000
    132     -13.5435      1.00000
    133     -13.5389      1.00000
    134     -13.5332      1.00000
    135     -13.5328      1.00000
    136     -13.5215      1.00000
    137     -13.5126      1.00000
    138     -13.5119      1.00000
    139     -13.5073      1.00000
    140     -13.5032      1.00000
    141     -13.4982      1.00000
    142     -13.4880      1.00000
    143     -13.4837      1.00000
    144     -13.4835      1.00000
    145     -13.4757      1.00000
    146     -13.4659      1.00000
    147     -13.4628      1.00000
    148     -13.4606      1.00000
    149     -13.4576      1.00000
    150     -13.4522      1.00000
    151     -13.4399      1.00000
    152     -13.4379      1.00000
    153     -13.4350      1.00000
    154     -13.4324      1.00000
    155     -13.4263      1.00000
    156     -13.4218      1.00000
    157     -13.4113      1.00000
    158     -13.4056      1.00000
    159     -13.3975      1.00000
    160     -13.3924      1.00000
    161     -13.3889      1.00000
    162     -13.3831      1.00000
    163     -13.3780      1.00000
    164     -13.3751      1.00000
    165     -13.3736      1.00000
    166     -13.3713      1.00000
    167     -13.3642      1.00000
    168     -13.3587      1.00000
    169     -13.3551      1.00000
    170     -13.3428      1.00000
    171     -13.3388      1.00000
    172     -13.3384      1.00000
    173     -13.3235      1.00000
    174     -13.3039      1.00000
    175     -13.2943      1.00000
    176     -13.2887      1.00000
    177     -11.5738      1.00000
    178     -11.4628      1.00000
    179     -11.3777      1.00000
    180     -11.3418      1.00000
    181     -10.9600      1.00000
    182     -10.9436      1.00000
    183     -10.8356      1.00000
    184     -10.8150      1.00000
    185     -10.8081      1.00000
    186     -10.7780      1.00000
    187     -10.7122      1.00000
    188     -10.7016      1.00000
    189     -10.6529      1.00000
    190     -10.5920      1.00000
    191     -10.5440      1.00000
    192     -10.4894      1.00000
    193     -10.1683      1.00000
    194     -10.1161      1.00000
    195     -10.0977      1.00000
    196     -10.0498      1.00000
    197     -10.0349      1.00000
    198      -9.9971      1.00000
    199      -9.9513      1.00000
    200      -9.9071      1.00000
    201      -9.8348      1.00000
    202      -9.8119      1.00000
    203      -9.7705      1.00000
    204      -9.7654      1.00000
    205      -9.2588      1.00000
    206      -9.0578      1.00000
    207      -9.0004      1.00000
    208      -8.9607      1.00000
    209      -8.9163      1.00000
    210      -8.8864      1.00000
    211      -8.8242      1.00000
    212      -8.8181      1.00000
    213      -8.7909      1.00000
    214      -8.7766      1.00000
    215      -8.7609      1.00000
    216      -8.6648      1.00000
    217      -8.6153      1.00000
    218      -8.4755      1.00000
    219      -8.4166      1.00000
    220      -8.3732      1.00000
    221      -8.2182      1.00000
    222      -8.1904      1.00000
    223      -8.1379      1.00000
    224      -8.0881      1.00000
    225      -8.0417      1.00000
    226      -8.0053      1.00000
    227      -7.9885      1.00000
    228      -7.9719      1.00000
    229      -7.9575      1.00000
    230      -7.9097      1.00000
    231      -7.8971      1.00000
    232      -7.8842      1.00000
    233      -7.8550      1.00000
    234      -7.8379      1.00000
    235      -7.8144      1.00000
    236      -7.8109      1.00000
    237      -7.7852      1.00000
    238      -7.7708      1.00000
    239      -7.7230      1.00000
    240      -7.7097      1.00000
    241      -7.6890      1.00000
    242      -7.6818      1.00000
    243      -7.6296      1.00000
    244      -7.5891      1.00000
    245      -7.5573      1.00000
    246      -7.5506      1.00000
    247      -7.5233      1.00000
    248      -7.5010      1.00000
    249      -7.4684      1.00000
    250      -7.4478      1.00000
    251      -7.4059      1.00000
    252      -7.3982      1.00000
    253      -7.3556      1.00000
    254      -7.3478      1.00000
    255      -7.3315      1.00000
    256      -7.2659      1.00000
    257      -7.1382      1.00000
    258      -7.0188      1.00000
    259      -6.8807      1.00000
    260      -6.8559      1.00000
    261      -6.8092      1.00000
    262      -6.7925      1.00000
    263      -6.7817      1.00000
    264      -6.7705      1.00000
    265      -6.7642      1.00000
    266      -6.7397      1.00000
    267      -6.7191      1.00000
    268      -6.6963      1.00000
    269      -6.6848      1.00000
    270      -6.6627      1.00000
    271      -6.6482      1.00000
    272      -6.6181      1.00000
    273      -6.5934      1.00000
    274      -6.5791      1.00000
    275      -6.5490      1.00000
    276      -6.5462      1.00000
    277      -6.5404      1.00000
    278      -6.5076      1.00000
    279      -6.4965      1.00000
    280      -6.4631      1.00000
    281      -6.4512      1.00000
    282      -6.4267      1.00000
    283      -6.3940      1.00000
    284      -6.3877      1.00000
    285      -6.3704      1.00000
    286      -6.3625      1.00000
    287      -6.3559      1.00000
    288      -6.2966      1.00000
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    768      12.4325      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.306  -0.003  -0.004 -13.334  -0.003  -0.002   0.003
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.002
 -0.004 -13.334  -0.003  -0.003 -12.427  -0.003  -0.002   0.003
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.306  -0.003  -0.004 -13.334  -0.003  -0.002   0.003
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.002
 -0.004 -13.334  -0.003  -0.003 -12.427  -0.003  -0.002   0.003
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.745   0.051  -0.146  -0.758  -0.057   0.134   0.004   0.002   0.011  -0.005   0.023  -0.005   0.000
  0.051   2.596  -0.015  -0.057  -0.619   0.011  -0.068   0.001  -0.005   0.025  -0.017   0.000  -0.008
 -0.146  -0.015   2.508   0.134   0.011  -0.535   0.038  -0.001  -0.017  -0.004  -0.012  -0.026   0.009
 -0.758  -0.057   0.134   0.779   0.064  -0.120  -0.001  -0.000  -0.009   0.002  -0.021   0.004   0.001
 -0.057  -0.619   0.011   0.064   0.653  -0.007   0.076   0.004   0.004  -0.024   0.014   0.001   0.007
  0.134   0.011  -0.535  -0.120  -0.007   0.573  -0.042  -0.002   0.014   0.004   0.010   0.020  -0.006
  0.004  -0.068   0.038  -0.001   0.076  -0.042   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001  -0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.017  -0.009   0.004   0.014  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.005   0.025  -0.004   0.002  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.023  -0.017  -0.012  -0.021   0.014   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.001   0.020  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.000  -0.008   0.009   0.001   0.007  -0.006  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.033   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.892
   22        0.423   0.468   0.000   0.891
   23        0.423   0.467   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.894
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.891
   30        0.423   0.467   0.000   0.890
   31        0.422   0.468   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   41        0.663   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.666   1.031   0.000   1.697
   45        0.665   1.028   0.000   1.692
   46        0.664   1.024   0.000   1.688
   47        0.664   1.025   0.000   1.689
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.664   1.026   0.000   1.690
   53        0.667   1.030   0.000   1.696
   54        0.665   1.026   0.000   1.691
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.691
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.031   0.000   1.700
   65        0.668   1.028   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.030   0.000   1.697
   70        0.667   1.025   0.000   1.691
   71        0.667   1.025   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.701
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.562   3.642   0.000   5.204
   85        1.557   3.698   0.000   5.255
   86        1.557   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.730   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.286
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.287
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.260
  118        1.557   3.703   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.261
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.705   0.000   5.262
  127        1.558   3.702   0.000   5.259
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.747   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.305
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.747   0.000   5.303
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.589   0.000   5.159
  145        1.560   3.691   0.000   5.252
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.246
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.246
  154        1.560   3.689   0.000   5.249
  155        1.560   3.688   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.639   0.000   5.204
  160        1.562   3.725   0.000   5.286
  161        1.562   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.723   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.587   0.000   5.158
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.253
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.560   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.734   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.738   0.000   5.297
  202        1.559   3.733   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.735   0.000   5.294
  205        1.561   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.462   0.711   5.775   6.948
--------------------------------------------------
tot        238.812 628.503   6.275 873.590



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.010
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.104
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.030   0.000   0.030
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.026   0.000   0.027
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.130   0.000   0.133
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.224   0.000   0.229
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.013   0.000   0.013
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.085   4.166
--------------------------------------------------
tot          0.061   0.659   4.084   4.805

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    203.5757: real time    204.8878
    FORNL :  cpu time      0.6607: real time      0.6641
    STRESS:  cpu time      2.1008: real time      2.1120
    FORCOR:  cpu time      0.2122: real time      0.2133
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14523.28835-13330.74152-14537.18023   328.89752  -216.02032   892.07699
  Hartree  8695.63283  9750.70250  8664.22325   205.76438  -167.26687   708.71333
  E(xc)   -3261.04579 -3256.98149 -3259.90048    -0.99682    -0.06608     0.28237
  Local  -10017.74614-12239.62380 -9947.32068  -529.70085   388.04391 -1597.16240
  n-local  -530.50002  -581.77179  -550.66884    13.13992     0.22971    -3.17858
  augment   651.93470   657.55595   653.62475    -3.86894     0.19223    -0.85492
  Kinetic 19621.23158 19628.92367 19621.65541   -11.09511     7.01516    -1.38062
  Fock    -3082.88965 -3078.44584 -3082.23126     0.37849    -1.34564     0.93025
  -------------------------------------------------------------------------------------
  Total     -49.45046   -53.16192   -40.57770     2.51859    10.78209    -0.57357
  in kB     -26.14153   -28.10356   -21.45102     1.33143     5.69985    -0.30321
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.345E+01 -.183E+02 0.312E+02   -.380E+01 0.186E+02 -.305E+02   0.255E+00 -.133E+00 -.463E+00
   0.236E+01 -.638E+01 0.196E+02   -.272E+01 0.614E+01 -.191E+02   0.262E+00 0.184E+00 -.372E+00
   -.569E+01 0.138E+02 0.308E+02   0.573E+01 -.145E+02 -.304E+02   0.158E-01 0.479E+00 -.294E+00
   0.182E+01 -.869E+01 0.295E+02   -.233E+01 0.822E+01 -.290E+02   0.333E+00 0.326E+00 -.388E+00
   0.510E+01 -.649E+01 0.304E+02   -.538E+01 0.629E+01 -.298E+02   0.207E+00 0.156E+00 -.451E+00
   0.485E+01 -.695E+00 0.246E+02   -.515E+01 0.739E+00 -.240E+02   0.220E+00 -.237E-03 -.409E+00
   0.533E+01 -.373E+01 0.277E+02   -.586E+01 0.335E+01 -.272E+02   0.368E+00 0.267E+00 -.370E+00
   0.956E+01 -.991E+01 0.261E+02   -.942E+01 0.919E+01 -.257E+02   -.432E-01 0.478E+00 -.334E+00
   -.327E+00 0.204E+01 -.218E+02   0.564E+00 -.170E+01 0.215E+02   -.179E+00 -.251E+00 0.266E+00
   -.479E+00 0.751E+01 -.282E+02   0.740E+00 -.721E+01 0.277E+02   -.192E+00 -.219E+00 0.342E+00
   -.411E+01 0.901E+01 -.259E+02   0.440E+01 -.896E+01 0.252E+02   -.210E+00 -.544E-01 0.510E+00
   -.312E+01 0.586E+01 -.267E+02   0.344E+01 -.561E+01 0.261E+02   -.235E+00 -.186E+00 0.406E+00
   -.810E+01 0.138E+01 -.224E+02   0.848E+01 -.104E+01 0.220E+02   -.270E+00 -.248E+00 0.322E+00
   -.163E+02 0.139E+02 -.513E+02   0.165E+02 -.134E+02 0.510E+02   -.157E+00 -.334E+00 0.281E+00
   -.359E+01 0.824E+01 -.268E+02   0.392E+01 -.799E+01 0.263E+02   -.248E+00 -.197E+00 0.408E+00
   -.441E+01 -.340E+01 -.300E+02   0.477E+01 0.314E+01 0.292E+02   -.257E+00 0.127E+00 0.529E+00
   -.139E+02 -.459E+01 -.619E+01   0.130E+02 0.424E+01 0.528E+01   0.102E+01 0.384E+00 0.963E+00
   -.118E+02 -.722E+01 -.620E+01   0.111E+02 0.653E+01 0.532E+01   0.745E+00 0.753E+00 0.929E+00
   -.120E+02 -.732E+01 -.613E+01   0.112E+02 0.657E+01 0.535E+01   0.795E+00 0.819E+00 0.819E+00
   -.109E+02 -.821E+01 -.504E+01   0.104E+02 0.752E+01 0.431E+01   0.541E+00 0.753E+00 0.758E+00
   -.109E+02 -.484E+01 -.693E+01   0.109E+02 0.548E+01 0.663E+01   -.830E-01 -.663E+00 0.290E+00
   -.116E+02 -.598E+01 -.502E+01   0.109E+02 0.533E+01 0.426E+01   0.776E+00 0.713E+00 0.788E+00
   -.118E+02 -.674E+01 -.544E+01   0.111E+02 0.611E+01 0.471E+01   0.783E+00 0.691E+00 0.776E+00
   0.125E+02 0.781E+01 0.642E+01   -.117E+02 -.713E+01 -.558E+01   -.803E+00 -.751E+00 -.890E+00
   0.129E+02 0.525E+01 0.554E+01   -.121E+02 -.466E+01 -.475E+01   -.757E+00 -.643E+00 -.827E+00
   0.147E+02 0.677E+01 0.928E+01   -.142E+02 -.612E+01 -.907E+01   -.620E+00 -.718E+00 -.220E+00
   0.130E+02 0.877E+01 0.529E+01   -.123E+02 -.812E+01 -.441E+01   -.734E+00 -.696E+00 -.932E+00
   0.117E+02 0.712E+01 0.480E+01   -.109E+02 -.642E+01 -.405E+01   -.837E+00 -.773E+00 -.783E+00
   0.966E+01 0.159E+01 0.245E+01   -.889E+01 -.962E+00 -.161E+01   -.816E+00 -.695E+00 -.897E+00
   0.120E+02 0.736E+01 0.733E+01   -.112E+02 -.665E+01 -.646E+01   -.877E+00 -.770E+00 -.901E+00
   0.127E+02 0.117E+02 0.181E+01   -.119E+02 -.101E+02 -.200E+01   -.874E+00 -.170E+01 0.230E+00
   -.188E+02 -.131E+02 -.182E+02   0.210E+02 0.134E+02 0.177E+02   -.215E+01 -.373E+00 0.494E+00
   -.157E+02 -.183E+02 -.220E+02   0.179E+02 0.188E+02 0.213E+02   -.218E+01 -.562E+00 0.645E+00
   -.229E+02 -.117E+02 -.113E+02   0.253E+02 0.115E+02 0.105E+02   -.228E+01 0.179E+00 0.776E+00
   -.190E+02 -.547E+01 -.224E+02   0.209E+02 0.546E+01 0.221E+02   -.180E+01 0.112E-01 0.399E+00
   -.185E+02 -.107E+02 -.187E+02   0.206E+02 0.112E+02 0.180E+02   -.214E+01 -.509E+00 0.691E+00
   -.190E+02 -.139E+02 -.175E+02   0.213E+02 0.143E+02 0.170E+02   -.219E+01 -.498E+00 0.450E+00
   -.171E+02 -.116E+02 -.155E+02   0.192E+02 0.118E+02 0.151E+02   -.214E+01 -.265E+00 0.322E+00
   -.186E+02 -.104E+02 -.182E+02   0.209E+02 0.105E+02 0.176E+02   -.229E+01 -.121E+00 0.614E+00
   0.284E+02 0.107E+02 0.182E+02   -.313E+02 -.107E+02 -.176E+02   0.278E+01 -.305E-01 -.614E+00
   0.209E+02 0.115E+02 0.178E+02   -.224E+02 -.116E+02 -.174E+02   0.152E+01 0.124E+00 -.435E+00
   0.190E+02 0.137E+02 0.188E+02   -.212E+02 -.142E+02 -.182E+02   0.221E+01 0.440E+00 -.608E+00
   0.187E+02 0.125E+02 0.184E+02   -.208E+02 -.129E+02 -.179E+02   0.211E+01 0.348E+00 -.456E+00
   -.306E+00 0.994E+01 0.186E+02   -.120E+01 -.103E+02 -.180E+02   0.149E+01 0.346E+00 -.682E+00
   0.193E+02 0.115E+02 0.172E+02   -.219E+02 -.112E+02 -.163E+02   0.253E+01 -.277E+00 -.905E+00
   0.182E+02 0.112E+02 0.187E+02   -.203E+02 -.115E+02 -.181E+02   0.204E+01 0.303E+00 -.653E+00
   0.184E+02 0.112E+02 0.171E+02   -.206E+02 -.118E+02 -.165E+02   0.216E+01 0.579E+00 -.635E+00
   -.715E+01 0.622E+01 -.235E+02   0.965E+01 -.565E+01 0.206E+02   -.246E+01 -.562E+00 0.288E+01
   0.484E+01 0.471E+01 -.386E+02   -.295E+01 -.480E+01 0.369E+02   -.186E+01 0.845E-01 0.167E+01
   -.101E+02 0.122E+02 -.223E+02   0.124E+02 -.122E+02 0.197E+02   -.220E+01 -.358E-01 0.263E+01
   -.904E+01 0.916E+01 -.267E+02   0.113E+02 -.923E+01 0.240E+02   -.219E+01 0.653E-01 0.263E+01
   -.941E+01 0.676E+01 -.255E+02   0.111E+02 -.663E+01 0.236E+02   -.163E+01 -.170E+00 0.190E+01
   -.128E+02 0.738E+01 -.292E+02   0.149E+02 -.705E+01 0.262E+02   -.209E+01 -.344E+00 0.293E+01
   -.639E+01 0.105E+02 -.248E+02   0.881E+01 -.104E+02 0.221E+02   -.244E+01 -.732E-01 0.271E+01
   -.783E+01 0.101E+02 -.247E+02   0.102E+02 -.100E+02 0.221E+02   -.232E+01 -.876E-01 0.256E+01
   0.132E+02 -.141E+02 0.262E+02   -.156E+02 0.141E+02 -.235E+02   0.240E+01 -.340E-02 -.258E+01
   0.904E+01 -.921E+01 0.231E+02   -.114E+02 0.925E+01 -.206E+02   0.227E+01 -.462E-01 -.246E+01
   0.101E+02 -.305E+01 0.258E+02   -.125E+02 0.225E+01 -.227E+02   0.245E+01 0.813E+00 -.308E+01
   0.643E+01 -.914E+01 0.276E+02   -.887E+01 0.882E+01 -.254E+02   0.243E+01 0.328E+00 -.227E+01
   0.153E+01 -.171E+02 0.246E+02   -.384E+01 0.170E+02 -.220E+02   0.228E+01 0.676E-01 -.258E+01
   0.741E+01 -.897E+01 0.231E+02   -.979E+01 0.908E+01 -.204E+02   0.232E+01 -.929E-01 -.267E+01
   0.692E+01 -.662E+01 0.256E+02   -.888E+01 0.635E+01 -.233E+02   0.194E+01 0.272E+00 -.231E+01
   0.791E+01 -.952E+01 0.269E+02   -.102E+02 0.864E+01 -.236E+02   0.222E+01 0.872E+00 -.327E+01
   0.202E+01 -.252E+02 0.610E+01   -.531E+01 0.236E+02 -.610E+01   0.325E+01 0.160E+01 0.654E-02
   0.112E+01 -.101E+02 -.163E+02   -.451E+01 0.809E+01 0.186E+02   0.336E+01 0.195E+01 -.226E+01
   0.326E+00 -.135E+02 -.116E+02   -.355E+01 0.117E+02 0.134E+02   0.319E+01 0.186E+01 -.182E+01
   0.158E+01 -.180E+02 -.135E+02   -.492E+01 0.159E+02 0.154E+02   0.330E+01 0.204E+01 -.192E+01
   0.862E+00 -.189E+02 -.119E+02   -.407E+01 0.169E+02 0.139E+02   0.312E+01 0.206E+01 -.198E+01
   0.271E+00 -.173E+02 -.135E+02   -.314E+01 0.154E+02 0.150E+02   0.279E+01 0.183E+01 -.150E+01
   0.125E+01 -.148E+02 -.113E+02   -.462E+01 0.128E+02 0.133E+02   0.329E+01 0.192E+01 -.203E+01
   0.515E+00 -.173E+02 -.121E+02   -.374E+01 0.154E+02 0.141E+02   0.318E+01 0.184E+01 -.200E+01
   0.349E+00 0.146E+02 0.141E+02   0.283E+01 -.127E+02 -.160E+02   -.313E+01 -.187E+01 0.183E+01
   -.789E+00 0.159E+02 0.111E+02   0.398E+01 -.139E+02 -.130E+02   -.312E+01 -.200E+01 0.192E+01
   0.127E+02 0.275E+02 0.216E+02   -.114E+02 -.262E+02 -.243E+02   -.131E+01 -.127E+01 0.276E+01
   -.108E+01 0.162E+02 0.119E+02   0.438E+01 -.145E+02 -.140E+02   -.324E+01 -.165E+01 0.204E+01
   -.206E+01 0.147E+02 0.132E+02   0.542E+01 -.127E+02 -.152E+02   -.331E+01 -.200E+01 0.195E+01
   -.190E+01 0.153E+02 0.786E+01   0.522E+01 -.134E+02 -.984E+01   -.332E+01 -.193E+01 0.195E+01
   -.422E+01 0.205E+02 0.154E+02   0.749E+01 -.185E+02 -.172E+02   -.324E+01 -.199E+01 0.181E+01
   -.101E+00 0.183E+02 0.124E+02   0.152E+01 -.169E+02 -.140E+02   -.142E+01 -.137E+01 0.159E+01
   0.688E+02 0.664E+02 -.187E+02   -.818E+02 -.801E+02 0.251E+02   0.105E+02 0.111E+02 -.524E+01
   0.652E+02 0.663E+02 -.208E+02   -.764E+02 -.798E+02 0.273E+02   0.905E+01 0.110E+02 -.527E+01
   0.649E+02 0.667E+02 -.191E+02   -.778E+02 -.796E+02 0.258E+02   0.104E+02 0.105E+02 -.538E+01
   0.645E+02 0.652E+02 -.194E+02   -.771E+02 -.780E+02 0.260E+02   0.102E+02 0.103E+02 -.536E+01
   -.303E+02 0.939E+02 -.383E+02   0.171E+02 -.108E+03 0.448E+02   0.108E+02 0.113E+02 -.527E+01
   0.627E+02 0.664E+02 -.203E+02   -.756E+02 -.800E+02 0.268E+02   0.105E+02 0.111E+02 -.527E+01
   0.636E+02 0.614E+02 -.212E+02   -.763E+02 -.741E+02 0.280E+02   0.103E+02 0.103E+02 -.548E+01
   0.640E+02 0.641E+02 -.217E+02   -.769E+02 -.769E+02 0.282E+02   0.104E+02 0.104E+02 -.532E+01
   -.652E+02 -.651E+02 0.183E+02   0.781E+02 0.779E+02 -.249E+02   -.104E+02 -.104E+02 0.536E+01
   -.649E+02 -.734E+02 0.149E+02   0.779E+02 0.854E+02 -.216E+02   -.105E+02 -.975E+01 0.540E+01
   -.681E+02 -.647E+02 0.232E+02   0.809E+02 0.776E+02 -.294E+02   -.104E+02 -.105E+02 0.506E+01
   -.679E+02 -.506E+02 0.109E+02   0.797E+02 0.627E+02 -.173E+02   -.954E+01 -.985E+01 0.524E+01
   -.637E+02 -.612E+02 0.209E+02   0.765E+02 0.738E+02 -.274E+02   -.103E+02 -.102E+02 0.532E+01
   -.628E+02 -.686E+02 0.226E+02   0.754E+02 0.819E+02 -.295E+02   -.102E+02 -.108E+02 0.564E+01
   -.598E+02 -.684E+02 0.260E+02   0.720E+02 0.817E+02 -.328E+02   -.986E+01 -.108E+02 0.554E+01
   -.622E+02 -.636E+02 0.191E+02   0.749E+02 0.767E+02 -.257E+02   -.103E+02 -.107E+02 0.529E+01
   -.318E+02 -.580E+02 -.778E+02   0.395E+02 0.671E+02 0.932E+02   -.619E+01 -.743E+01 -.125E+02
   -.164E+02 -.452E+02 -.105E+03   0.220E+02 0.529E+02 0.123E+03   -.454E+01 -.624E+01 -.143E+02
   -.334E+02 -.420E+02 -.830E+02   0.406E+02 0.500E+02 0.991E+02   -.589E+01 -.646E+01 -.130E+02
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 -----------------------------------------------------------------------------------------------
   0.237E+00 -.579E+00 0.141E+01   -.558E-12 0.433E-12 -.997E-12   0.153E+00 0.801E-01 -.914E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59849      2.68192      4.97605         0.000742      0.081432      0.019237
      1.61288     -1.00261     11.87855        -0.003593      0.008644      0.013179
      1.82772     10.13987      4.96191         0.052951     -0.058344     -0.029085
     -0.19132      6.50037     11.86997        -0.053081     -0.026380      0.009119
     10.92822      2.64686      4.98277        -0.002708      0.006363      0.013184
      8.94761     -0.98766     11.85853         0.002052      0.039372     -0.003084
      9.12234     10.14144      4.98617        -0.036043     -0.020051      0.005069
      7.15908      6.49582     11.83941         0.076268     -0.064550     -0.007358
     -0.06378      1.23087      1.90031        -0.004202      0.004507      0.039650
     -2.03741     -2.43749      8.79475         0.001123      0.006258      0.005366
     -1.87378      8.71787      1.88214         0.008990     -0.028192     -0.017690
     -3.84974      5.08903      8.78372         0.000505     -0.007087     -0.006217
      7.26616      1.22479      1.91373         0.013286      0.006061      0.011128
      5.29269     -2.41425      8.79796         0.004419      0.020133      0.047719
      5.46854      8.73776      1.89460         0.000333     -0.007388     -0.005298
      3.47363      5.06239      8.77672         0.015376     -0.079783     -0.037852
      1.85968     -5.25209     12.33845        -0.008007     -0.000268      0.017581
      2.03378      5.94647      5.46840         0.008876      0.006025      0.010462
      0.05406      2.29425     12.33847         0.012742      0.008299      0.005091
     11.19107     -1.59492      5.45793        -0.012079     -0.001986      0.002725
      9.20105     -5.20409     12.35066        -0.019621     -0.013256     -0.013340
      9.36087      5.93453      5.46089        -0.001942      0.000813     -0.005282
      7.38152      2.28204     12.34173        -0.003268     -0.001649      0.014414
     -0.29736      5.45208      1.42080        -0.005076     -0.006485     -0.006961
     -2.27979      1.81277      8.29730         0.001252      0.003142     -0.001921
     -2.12248     12.96025      1.39303        -0.010253     -0.003677     -0.009906
     -4.09308      9.29710      8.30228         0.001982      0.010956     -0.016011
      7.02049      5.44520      1.42715        -0.005148     -0.006455      0.001577
      5.04248      1.78664      8.30659        -0.008262     -0.006853     -0.029907
      5.22761     12.96385      1.41915        -0.002323     -0.000550      0.002745
      3.23086      9.35318      8.26514         0.018755     -0.016055      0.015737
      3.82988      5.40688      1.16626         0.012850      0.001908      0.024356
      1.83877      1.76469      8.06474         0.000632      0.004838     -0.004522
      2.03092     12.90214      1.17213         0.043542     -0.011920      0.000693
      0.02571      9.28800      8.03165         0.007475      0.003666      0.015856
     11.15615      5.39651      1.17340         0.004342      0.007832      0.011365
      9.18579      1.74688      8.06249         0.024977     -0.039391     -0.027363
      9.34806     12.91444      1.16555        -0.042713      0.008793      0.001613
      7.36979      9.24434      8.06122        -0.005433      0.012408     -0.021361
     -0.28379     -1.51091      5.71956        -0.011392      0.013927      0.001866
     -2.27108     -5.16681     12.56413         0.029087     -0.004062      0.011335
     -2.09861      5.98232      5.70624         0.007546     -0.001203     -0.018732
     -4.07477      2.33898     12.58282         0.060556     -0.031902     -0.004019
      7.11665     -1.53257      5.71429         0.005669     -0.008802      0.007473
      5.04010     -5.17185     12.59675        -0.039281     -0.007410      0.016207
      5.22752      5.98605      5.71463        -0.005912     -0.012067     -0.018353
      3.24894      2.33866     12.58286        -0.038078     -0.004181      0.015683
      3.77556      2.43605      1.04910        -0.001628      0.000742      0.024157
      1.74659     -1.21794      8.03106         0.013031     -0.006686     -0.012030
      1.97472      9.92742      1.07447         0.044188      0.003688      0.013247
     -0.02155      6.29876      7.95489         0.023847     -0.002255      0.003049
     11.09893      2.40601      1.08481        -0.007213     -0.037813      0.015995
      9.17153     -1.23415      7.96763        -0.013713     -0.018781     -0.010801
      9.30186      9.92652      1.07394        -0.057489     -0.005530      0.037456
      7.31562      6.26813      7.95632         0.002690      0.006671     -0.021870
     -0.23150      1.46507      5.80775         0.001609     -0.002819     -0.000073
     -2.22325     -2.18422     12.67735        -0.006441     -0.005484     -0.011451
     -2.05826      8.95879      5.80230         0.026023      0.024538     -0.003939
     -4.02492      5.31576     12.68129         0.022560      0.014356     -0.004711
      7.08953      1.45149      5.81775         0.005349      0.014498     -0.021249
      5.10024     -2.19599     12.69063        -0.026773      0.006482      0.015053
      5.29420      8.97115      5.80082         0.004353      0.006173     -0.013111
      3.29716      5.31448     12.68337        -0.039252      0.000159      0.038452
      3.62615     -0.18903      2.67137         0.019106     -0.015735      0.021899
      1.63164     -3.85203      9.63141         0.021338      0.007212      0.003624
      1.83145      7.32059      2.74319         0.020480      0.016922      0.012199
     -0.15464      3.69477      9.62400         0.015133      0.000948      0.002444
     10.95747     -0.20612      2.74579        -0.033814      0.005687     -0.014969
      8.98275     -3.85019      9.60897        -0.036062     -0.001982     -0.014355
      9.15551      7.31661      2.74445        -0.021963      0.003257     -0.006512
      7.17369      3.65797      9.62639         0.001180      0.003900     -0.039790
     -0.09165      4.06991      4.13834        -0.000307      0.001955      0.012653
     -2.07577      0.42471     11.01044         0.017025      0.002072      0.017329
     -1.95316     11.55838      4.11016         0.009127      0.028805      0.037642
     -3.87942      7.92670     11.01610         0.017337      0.004335     -0.002113
      7.22522      4.06278      4.14552        -0.011614     -0.015252     -0.004246
      5.24935      0.41252     11.02324        -0.047967     -0.022332      0.003555
      5.48742     11.57370      4.12514        -0.033806     -0.005187     -0.022766
      3.40725      7.92583     11.02308        -0.012696      0.042313      0.004984
     -1.79568     -1.98073      5.84084        -0.009416      0.007932      0.002721
     -3.79917     -5.62150     12.70172         0.019940     -0.009148      0.003446
     -3.62348      5.54112      5.84228         0.002753     -0.000168     -0.000539
     -5.60029      1.89672     12.72129        -0.032999     -0.003685     -0.003247
      5.59956     -2.03224      5.86958         0.000171      0.028767      0.004675
      3.52646     -5.64439     12.72450        -0.013488      0.018787      0.008519
      3.69907      5.54860      5.85709         0.001582     -0.001709     -0.001421
      1.72196      1.90163     12.71831         0.011427      0.001733     -0.002495
      5.35712      5.84459      1.03384        -0.010379     -0.008137     -0.000698
      3.37312      2.17226      7.92677         0.018388      0.015729     -0.002862
      3.55587     13.34757      1.04768        -0.019517     -0.006968     -0.006611
      1.56244      9.71037      7.90126        -0.004131     -0.005079      0.009298
     12.68317      5.83517      1.03810         0.005740      0.005367     -0.008834
     10.70502      2.20780      7.91148        -0.014537     -0.004937      0.005259
     10.87039     13.36702      1.01810         0.024628      0.001891     -0.012241
      8.89216      9.69341      7.92766         0.004816     -0.005693     -0.001100
      3.89699      1.37000      2.27734        -0.016724     -0.029020      0.025442
      1.83669     -2.26166      9.26148         0.006173     -0.015277      0.013051
      2.09715      8.88674      2.31552        -0.003246     -0.004347     -0.000575
      0.09861      5.26845      9.20692         0.003976     -0.003829     -0.006186
     11.22561      1.36144      2.31804        -0.001246      0.019038     -0.008452
      9.27483     -2.29177      9.20094         0.009337      0.039863     -0.021614
      9.41870      8.88348      2.31412         0.003288      0.006333     -0.009136
      7.44174      5.22183      9.19166        -0.005221     -0.018704      0.016056
     -0.34578      2.50131      4.56399         0.001940      0.013206     -0.008002
     -2.34497     -1.14108     11.43963         0.003919     -0.005025      0.004275
     -2.19929     10.00803      4.55692         0.030013      0.015748      0.008566
     -4.16197      6.36892     11.45418         0.000152     -0.010084     -0.009010
      6.96433      2.49522      4.57885         0.000873      0.009669      0.001387
      4.97595     -1.15304     11.45341         0.004071      0.032799     -0.015986
      5.18969     10.01720      4.56276        -0.002317     -0.011955     -0.000487
      3.18543      6.36984     11.43708        -0.014188      0.027804     -0.008396
      5.03883      2.34746      0.10002         0.004680     -0.027065      0.013120
      3.05404     -1.32838      7.11504        -0.016487     -0.011530      0.012666
      3.23517      9.86168      0.11292        -0.016336      0.003418      0.011626
      1.24513      6.22139      7.00015         0.002203      0.005490      0.013801
     12.35360      2.30242      0.10574        -0.008036     -0.050909     -0.026238
     10.42069     -1.33254      6.99745        -0.006148     -0.006221      0.001697
     10.56160      9.84459      0.11547         0.048072     -0.001912     -0.039379
      8.57036      6.20086      6.98936        -0.019478      0.001432      0.018406
     -1.49062      1.54280      6.76718         0.003224      0.002610      0.002056
     -3.48027     -2.11452     13.64465        -0.010594     -0.009729     -0.002821
     -3.31079      9.03698      6.76694        -0.000627      0.016266      0.003966
     -5.28618      5.38373     13.64180        -0.014679      0.003620     -0.009045
      5.82187      1.51316      6.77069        -0.023016      0.000645      0.018808
      3.84685     -2.12761     13.65900         0.017196     -0.002633     -0.013422
      4.02669      9.06717      6.75607        -0.001097     -0.010411     -0.022786
      2.03388      5.41854     13.63324         0.023136     -0.010562     -0.016705
      4.86087     -1.08191      2.12574        -0.019787      0.006442     -0.003355
      2.87789     -4.67040      8.96405         0.001487     -0.010668      0.006998
      3.05736      6.45052      2.11463        -0.005100     -0.009563      0.000327
      1.08357      2.84454      8.98561         0.004115     -0.006217     -0.000131
     12.18277     -1.07331      2.11297         0.019424     -0.019655     -0.008528
     10.19619     -4.74814      9.01343         0.022986     -0.026128     -0.022312
     10.38242      6.44295      2.11814         0.019971     -0.018184     -0.014199
      8.40222      2.77945      9.01259        -0.030213      0.026893      0.028808
     -1.32412      4.93333      4.76339        -0.006364      0.016933      0.001713
     -3.30572      1.29126     11.63483        -0.028261      0.026892      0.027909
     -3.09251     12.48264      4.77953        -0.013746      0.009998     -0.027423
     -5.10292      8.81919     11.62360         0.006288     -0.005273      0.000386
      5.99489      4.93231      4.77066        -0.005317      0.008790      0.007316
      4.02315      1.29265     11.63934         0.029985     -0.027261     -0.029331
      4.28888     12.48088      4.75405        -0.024303     -0.003732      0.002644
      2.22005      8.81549     11.64558        -0.005752     -0.032734     -0.004013
      3.69233     -0.19957      4.29816        -0.004115     -0.023855     -0.030875
      1.74227     -3.92515     11.22232        -0.008590      0.002685      0.004494
      1.91962      7.27638      4.34245        -0.000635      0.007880     -0.006437
     -0.06271      3.63370     11.22131        -0.000376      0.003349     -0.003991
     11.04755     -0.26009      4.34197         0.000423     -0.003922      0.013001
      9.02959     -3.91534     11.21063         0.018923      0.035534      0.011419
      9.24574      7.27075      4.34208         0.000917     -0.004047      0.005006
      7.25175      3.61850     11.22459         0.001585     -0.007564      0.026930
     -0.17529      4.11575      2.53935         0.001718     -0.000504     -0.012644
     -2.15728      0.47535      9.41286         0.002952      0.000301     -0.010210
     -2.01686     11.63085      2.52357        -0.009621      0.006861     -0.036578
     -3.95855      7.96396      9.41829         0.001529     -0.003149      0.001722
      7.13368      4.10821      2.54690         0.004079     -0.000777     -0.001944
      5.16689      0.45182      9.42418         0.000527      0.001582     -0.005470
      5.38684     11.62460      2.52820        -0.006536     -0.000615      0.014965
      3.38244      8.01719      9.42241         0.049945      0.054666      0.019033
      3.66911      3.89577      1.74984        -0.002101     -0.021968      0.006774
      1.64705      0.26580      8.67569         0.018010      0.003211     -0.006248
      1.86056     11.40072      1.76517        -0.000999     -0.008946     -0.005959
     -0.13523      7.78321      8.62144        -0.005518     -0.007024      0.008571
     11.00551      3.88132      1.75290         0.014187     -0.008822     -0.019717
      9.06450      0.23416      8.65198        -0.008134      0.013856      0.004106
      9.19942     11.40650      1.74761         0.003049      0.006673     -0.003499
      7.20463      7.73894      8.65004        -0.007132     -0.012646      0.005132
     -0.11877     -0.01122      5.12558        -0.001895      0.013054      0.005292
     -2.12737     -3.65713     11.98377        -0.000294     -0.012705      0.013010
     -1.93747      7.49255      5.11717        -0.000580      0.003685      0.001861
     -3.90949      3.84716     11.99714        -0.000169      0.000112     -0.002445
      7.19795     -0.02275      5.12973         0.013137      0.010146     -0.015516
      5.20422     -3.67267     12.00494        -0.005276      0.012113      0.003287
      5.38582      7.49507      5.12958         0.010297     -0.014169     -0.012522
      3.40456      3.85054     11.99395         0.006917      0.004158      0.002229
      1.31293      4.53861      4.73393        -0.009579     -0.000988     -0.011710
     -0.66932      0.88871     11.60401        -0.014632     -0.011138     -0.008333
     -0.49451     11.98545      4.68871        -0.026599      0.013947     -0.013445
     -2.46952      8.37749     11.61323        -0.020167     -0.015970     -0.013999
      8.63442      4.52766      4.72867         0.011422      0.007197      0.002845
      6.65861      0.87128     11.61104         0.027723      0.017781      0.006587
      6.90024     12.01987      4.71465         0.004094      0.014688      0.011298
      4.84846      8.40251     11.58294        -0.017395      0.060960      0.030389
      2.21467     -0.67164      2.13015        -0.017195     -0.016389     -0.024598
      0.23527     -4.33386      9.03458        -0.004601      0.002746      0.001302
      0.42155      6.85795      2.15795        -0.008099      0.003171     -0.002181
     -1.55628      3.22110      9.03053        -0.004891     -0.003448     -0.001831
      9.54801     -0.66335      2.15336         0.019607      0.016483      0.011239
      7.56661     -4.30525      9.02661        -0.004390      0.067448     -0.028946
      7.74618      6.85148      2.15974         0.011404      0.004146      0.003246
      5.76580      3.19630      9.03264         0.015106      0.006669      0.011187
      1.16951      1.76242      6.57944         0.007381      0.008038     -0.003178
     -0.82139     -1.88191     13.44439        -0.015183     -0.007035     -0.003743
     -0.65664      9.30962      6.55099         0.010393     -0.008517      0.008220
     -2.63030      5.63680     13.45848        -0.019447     -0.005056     -0.028820
      8.48713      1.75219      6.58917         0.001304      0.008033      0.014311
      6.50492     -1.89493     13.45227         0.007689      0.012747     -0.002266
      6.68449      9.27386      6.58453         0.007894     -0.004616      0.006695
      4.69384      5.64632     13.44198         0.007976      0.000500      0.012655
      2.37516      2.11702      0.28808        -0.007421     -0.012867      0.002913
      0.39384     -1.53525      7.19846        -0.012250      0.005309      0.003209
      0.57648      9.62094      0.30577        -0.033182     -0.006887     -0.027026
     -1.41441      5.97478      7.18435         0.010708     -0.000433     -0.003299
      9.70808      2.09178      0.30591        -0.016981      0.009085      0.021816
      7.77601     -1.54375      7.19674        -0.001771      0.004338     -0.000833
      7.90039      9.62733      0.30346         0.026791     -0.001406      0.007832
      5.91103      5.96533      7.19327         0.010862     -0.000869      0.018240
      3.85290     -1.57969      5.49001         0.002449      0.002954      0.004165
 -----------------------------------------------------------------------------------
    total drift:                               -0.075048     -0.063179      0.023949


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.16568134 eV

  energy  without entropy=    -2095.13747186  energy(sigma->0) =    -2095.15157660

 d Force = 0.7059100E-02[ 0.256E-02, 0.116E-01]  d Energy = 0.7073079E-02-0.140E-04
 d Force =-0.5857935E-02[-0.351E-01, 0.234E-01]  d Ewald  =-0.5861557E-02 0.362E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9335: real time      2.9470


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.928E-02   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3448
 eigenvalue spectrum of G is  7.3481  7.3481  1.3769  0.1049  0.5461


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.5926: real time      6.9301
    FEWALD:  cpu time      0.0131: real time      0.0132
    ORTHCH:  cpu time      0.6968: real time      0.7015
    POTLOK:  cpu time      2.9292: real time      2.9457
    EDDIAG:  cpu time     83.0536: real time     83.5579
    CHARGE:  cpu time      0.2549: real time      0.2564
 writing wavefunctions
     LOOP+:  cpu time   3109.8053: real time   3138.5057


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2454
    SETDIJ:  cpu time      2.6895: real time      2.7023
    TRIAL :  cpu time     85.4415: real time     85.9355
    CORREC:  cpu time     86.6061: real time     87.0761
    CHARGE:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    175.2517: real time    176.2315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3168146E-01  (-0.2790809E-01)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9833548 magnetization       3.5749840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.36961446
  -exchange      EXHF   =      4799.90206780
  -V(xc)+E(xc)   XCENC  =      1966.97827140
  PAW double counting   =    318867.42984266  -317989.88020900
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.00974247
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.13399919 eV

  energy without entropy =    -2095.10578971  energy(sigma->0) =    -2095.11989445
  exchange ACFDT corr.  =        -0.60030297  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2430
    SETDIJ:  cpu time      2.6894: real time      2.7006
    TRIAL :  cpu time     88.9334: real time     89.4227
    CORREC:  cpu time     86.8008: real time     87.2751
    CHARGE:  cpu time      0.2565: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    178.9332: real time    179.9123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2794317E-01  (-0.4964277E-02)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9840091 magnetization       3.5750088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27109.89842067
  -exchange      EXHF   =      4799.88292795
  -V(xc)+E(xc)   XCENC  =      1966.96934425
  PAW double counting   =    318843.55559086  -317966.01298525
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.47378437
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16194236 eV

  energy without entropy =    -2095.13373288  energy(sigma->0) =    -2095.14783762
  exchange ACFDT corr.  =        -0.60072725  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2422
    SETDIJ:  cpu time      2.6983: real time      2.7094
    TRIAL :  cpu time     85.3814: real time     85.8445
    CORREC:  cpu time     87.0805: real time     87.5560
    CHARGE:  cpu time      0.2661: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time    175.6688: real time    176.6301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4963556E-02  (-0.7719146E-03)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839541 magnetization       3.5749422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.15912282
  -exchange      EXHF   =      4799.90086266
  -V(xc)+E(xc)   XCENC  =      1966.97824846
  PAW double counting   =    318858.18967076  -317980.64613557
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24581429
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16690591 eV

  energy without entropy =    -2095.13869643  energy(sigma->0) =    -2095.15280117
  exchange ACFDT corr.  =        -0.60038213  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2433
    SETDIJ:  cpu time      2.6923: real time      2.7036
    TRIAL :  cpu time     86.0053: real time     86.4707
    CORREC:  cpu time     87.1291: real time     87.5592
    CHARGE:  cpu time      0.2576: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    176.3373: real time    177.2489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7701353E-03  (-0.1676012E-03)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9838643 magnetization       3.5748584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.14805762
  -exchange      EXHF   =      4799.89625629
  -V(xc)+E(xc)   XCENC  =      1966.97630976
  PAW double counting   =    318859.21452017  -317981.67265756
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24943198
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16767605 eV

  energy without entropy =    -2095.13946657  energy(sigma->0) =    -2095.15357131
  exchange ACFDT corr.  =        -0.60014773  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2414: real time      0.2427
    SETDIJ:  cpu time      2.6913: real time      2.7035
    TRIAL :  cpu time     85.5615: real time     86.0512
    CORREC:  cpu time     90.8325: real time     91.3517
    CHARGE:  cpu time      0.2575: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    179.5950: real time    180.6209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671031E-03  (-0.4229856E-04)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839231 magnetization       3.5748434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.13497568
  -exchange      EXHF   =      4799.89446034
  -V(xc)+E(xc)   XCENC  =      1966.97551966
  PAW double counting   =    318855.94334507  -317978.40068554
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.26089188
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16784315 eV

  energy without entropy =    -2095.13963367  energy(sigma->0) =    -2095.15373841
  exchange ACFDT corr.  =        -0.60001742  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2504: real time      0.2517
    SETDIJ:  cpu time      2.6921: real time      2.7031
    TRIAL :  cpu time     85.4752: real time     85.9577
    CORREC:  cpu time     87.1544: real time     87.7000
    CHARGE:  cpu time      0.2583: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.8422: real time    176.8873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4181243E-04  (-0.1488308E-04)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839797 magnetization       3.5748528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.14164119
  -exchange      EXHF   =      4799.89494058
  -V(xc)+E(xc)   XCENC  =      1966.97581110
  PAW double counting   =    318853.48741807  -317975.94454226
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25525616
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16788496 eV

  energy without entropy =    -2095.13967549  energy(sigma->0) =    -2095.15378022
  exchange ACFDT corr.  =        -0.59990337  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2424
    SETDIJ:  cpu time      3.0542: real time      3.2005
    TRIAL :  cpu time     97.3250: real time    100.7113
    CORREC:  cpu time     87.1290: real time     87.6054
    CHARGE:  cpu time      0.2566: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    188.0170: real time    192.0314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1462598E-04  (-0.6758674E-05)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839876 magnetization       3.5748554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.14776816
  -exchange      EXHF   =      4799.89517233
  -V(xc)+E(xc)   XCENC  =      1966.97600347
  PAW double counting   =    318852.44982451  -317974.90716993
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24934668
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16789959 eV

  energy without entropy =    -2095.13969011  energy(sigma->0) =    -2095.15379485
  exchange ACFDT corr.  =        -0.59978950  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2430
    SETDIJ:  cpu time      2.6888: real time      2.7005
    TRIAL :  cpu time     85.4756: real time     85.9413
    CORREC:  cpu time     87.0262: real time     87.5413
    CHARGE:  cpu time      0.2553: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    175.6886: real time    176.6963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6683768E-05  (-0.3482594E-05)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839803 magnetization       3.5748555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.14995743
  -exchange      EXHF   =      4799.89506476
  -V(xc)+E(xc)   XCENC  =      1966.97601909
  PAW double counting   =    318852.43004864  -317974.88734572
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24712051
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16790627 eV

  energy without entropy =    -2095.13969680  energy(sigma->0) =    -2095.15380153
  exchange ACFDT corr.  =        -0.59968015  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2394: real time      0.2409
    SETDIJ:  cpu time      2.6946: real time      2.7062
    TRIAL :  cpu time     85.4286: real time     85.9455
    CORREC:  cpu time    130.8279: real time    135.6287
    CHARGE:  cpu time      0.2564: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    219.4585: real time    224.7930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3449613E-05  (-0.1522199E-05)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839845 magnetization       3.5748628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.14941320
  -exchange      EXHF   =      4799.89482914
  -V(xc)+E(xc)   XCENC  =      1966.97596359
  PAW double counting   =    318852.73772901  -317975.19494910
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24745405
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16790972 eV

  energy without entropy =    -2095.13970024  energy(sigma->0) =    -2095.15380498
  exchange ACFDT corr.  =        -0.59958257  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6887: real time      2.6998
    TRIAL :  cpu time     85.8018: real time     86.7522
    CORREC:  cpu time     87.3933: real time     87.8726
    CHARGE:  cpu time      0.2575: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    176.3846: real time    177.8361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1505665E-05  (-0.6989522E-06)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839879 magnetization       3.5748728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.14946609
  -exchange      EXHF   =      4799.89474872
  -V(xc)+E(xc)   XCENC  =      1966.97596767
  PAW double counting   =    318852.84851073  -317975.30579385
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24726330
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16791123 eV

  energy without entropy =    -2095.13970175  energy(sigma->0) =    -2095.15380649
  exchange ACFDT corr.  =        -0.59950999  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2439
    SETDIJ:  cpu time      2.6925: real time      2.7038
    TRIAL :  cpu time     88.0765: real time     88.8421
    CORREC:  cpu time     86.8819: real time     87.3658
    EDDIAG:  cpu time     83.4348: real time     83.9076
    CHARGE:  cpu time      0.2979: real time      0.2993
    --------------------------------------------
      LOOP:  cpu time    261.6384: real time    263.3763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6927694E-06  (-0.3628835E-06)
 number of electron    1124.0000010 magnetization       4.9999986
 augmentation part      141.9839873 magnetization       3.5748829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.93412473
  -Hartree energ DENC   =    -27110.15050851
  -exchange      EXHF   =      4799.89482248
  -V(xc)+E(xc)   XCENC  =      1966.97602455
  PAW double counting   =    318852.77566058  -317975.23295703
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24632787
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16791192 eV

  energy without entropy =    -2095.13970244  energy(sigma->0) =    -2095.15380718
  exchange ACFDT corr.  =        -0.59945408  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9030


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2735       2  -5.0966       3  -5.2843       4  -5.1840       5  -5.1215
       6  -5.1705       7  -5.1390       8  -5.2823       9  -5.2537      10  -5.1551
      11  -5.1656      12  -5.0803      13  -5.2120      14  -5.2309      15  -5.1066
      16  -5.2707      17 -70.7362      18 -70.7345      19 -70.6984      20 -70.7405
      21 -71.2226      22 -70.6790      23 -70.6800      24 -70.7205      25 -70.6823
      26 -70.8825      27 -70.7355      28 -70.7040      29 -70.7199      30 -70.7944
      31 -71.0999      32 -81.9773      33 -82.0221      34 -82.0798      35 -82.1098
      36 -81.9992      37 -81.9599      38 -82.0365      39 -82.0126      40 -82.0999
      41 -82.0879      42 -81.9671      43 -81.9293      44 -82.0783      45 -82.1729
      46 -81.9741      47 -81.9807      48 -82.0739      49 -82.1462      50 -81.9579
      51 -81.9932      52 -82.1534      53 -82.0086      54 -81.9542      55 -81.9477
      56 -81.9766      57 -81.9765      58 -82.1013      59 -81.9888      60 -81.9966
      61 -81.9880      62 -82.0348      63 -82.1461      64 -82.0352      65 -81.6657
      66 -81.6121      67 -81.6195      68 -81.6695      69 -81.8391      70 -81.6010
      71 -81.5967      72 -81.6184      73 -81.5683      74 -82.0799      75 -81.6459
      76 -81.6107      77 -81.6094      78 -81.6658      79 -82.3154      80 -63.4677
      81 -63.6460      82 -63.3696      83 -63.3621      84 -63.8443      85 -63.5455
      86 -63.4105      87 -63.3808      88 -63.3912      89 -63.4287      90 -63.4824
      91 -63.6292      92 -63.4099      93 -63.3649      94 -63.4986      95 -63.4238
      96 -64.5291      97 -64.3407      98 -64.2261      99 -64.2403     100 -64.3238
     101 -64.3787     102 -64.2150     103 -64.2157     104 -64.2339     105 -64.2060
     106 -64.5858     107 -64.2482     108 -64.2381     109 -64.2401     110 -64.2881
     111 -64.6945     112 -63.3927     113 -63.8988     114 -63.2955     115 -63.3427
     116 -63.7342     117 -63.3524     118 -63.2810     119 -63.2850     120 -63.3038
     121 -63.3226     122 -63.3888     123 -63.3819     124 -63.3414     125 -63.3098
     126 -63.4797     127 -63.4288     128 -64.3906     129 -64.2127     130 -64.1126
     131 -64.1455     132 -64.1673     133 -64.2478     134 -64.1200     135 -64.0907
     136 -64.1096     137 -64.0678     138 -64.4467     139 -64.1827     140 -64.1134
     141 -64.1119     142 -64.2101     143 -64.5950     144 -64.3235     145 -63.1105
     146 -63.0921     147 -63.0781     148 -63.1209     149 -63.4787     150 -63.0535
     151 -63.0603     152 -63.0938     153 -63.0334     154 -63.4175     155 -63.0981
     156 -63.0714     157 -63.0827     158 -63.1350     159 -64.1490     160 -64.1780
     161 -64.2642     162 -64.1726     163 -64.1885     164 -64.2256     165 -64.1400
     166 -64.1448     167 -64.1468     168 -64.2021     169 -64.1751     170 -64.1668
     171 -64.1034     172 -64.2128     173 -64.2277     174 -64.1380     175 -64.2044
     176 -63.0854     177 -63.0301     178 -64.3868     179 -63.1198     180 -63.0470
     181 -63.0532     182 -63.1122     183 -64.5910     184 -63.4051     185 -63.1162
     186 -63.0680     187 -63.0509     188 -63.1237     189 -63.3782     190 -63.0491
     191 -63.0708     192 -64.2337     193 -64.2087     194 -64.3239     195 -64.2699
     196 -64.2117     197 -64.2126     198 -64.2520     199 -64.3303     200 -64.3106
     201 -64.3823     202 -64.1725     203 -64.2005     204 -64.3843     205 -64.2899
     206 -64.1949     207 -64.1942     208 -42.7492



 E-fermi :  -1.3433     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.2926638070

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8343      1.00000
      2     -23.7619      1.00000
      3     -23.7145      1.00000
      4     -23.6920      1.00000
      5     -23.6042      1.00000
      6     -23.5940      1.00000
      7     -23.5466      1.00000
      8     -23.5425      1.00000
      9     -23.4785      1.00000
     10     -23.3840      1.00000
     11     -23.3382      1.00000
     12     -23.2864      1.00000
     13     -23.2758      1.00000
     14     -23.2579      1.00000
     15     -23.2379      1.00000
     16     -23.2182      1.00000
     17     -23.0513      1.00000
     18     -23.0294      1.00000
     19     -23.0230      1.00000
     20     -22.9975      1.00000
     21     -22.9899      1.00000
     22     -22.9767      1.00000
     23     -22.9678      1.00000
     24     -22.9564      1.00000
     25     -22.9486      1.00000
     26     -22.9398      1.00000
     27     -22.9237      1.00000
     28     -22.9198      1.00000
     29     -22.7078      1.00000
     30     -22.6247      1.00000
     31     -22.5751      1.00000
     32     -22.5449      1.00000
     33     -22.4514      1.00000
     34     -22.4041      1.00000
     35     -22.3791      1.00000
     36     -22.3446      1.00000
     37     -22.3390      1.00000
     38     -22.3323      1.00000
     39     -22.3171      1.00000
     40     -22.3110      1.00000
     41     -22.2931      1.00000
     42     -22.2845      1.00000
     43     -22.2664      1.00000
     44     -22.2550      1.00000
     45     -22.1461      1.00000
     46     -21.9872      1.00000
     47     -21.9507      1.00000
     48     -21.9023      1.00000
     49     -21.8646      1.00000
     50     -21.8614      1.00000
     51     -21.8588      1.00000
     52     -21.8551      1.00000
     53     -21.8272      1.00000
     54     -21.8231      1.00000
     55     -21.8203      1.00000
     56     -21.8149      1.00000
     57     -21.8125      1.00000
     58     -21.7929      1.00000
     59     -21.7886      1.00000
     60     -21.7863      1.00000
     61     -21.7790      1.00000
     62     -21.7740      1.00000
     63     -21.7607      1.00000
     64     -21.7543      1.00000
     65     -21.7425      1.00000
     66     -21.7346      1.00000
     67     -21.7257      1.00000
     68     -21.6070      1.00000
     69     -21.5904      1.00000
     70     -21.5347      1.00000
     71     -21.5023      1.00000
     72     -21.4853      1.00000
     73     -21.4609      1.00000
     74     -21.4440      1.00000
     75     -21.4195      1.00000
     76     -21.3995      1.00000
     77     -21.3894      1.00000
     78     -21.3807      1.00000
     79     -21.3585      1.00000
     80     -21.3523      1.00000
     81     -21.3336      1.00000
     82     -21.3099      1.00000
     83     -21.2927      1.00000
     84     -21.2768      1.00000
     85     -21.2737      1.00000
     86     -21.2566      1.00000
     87     -21.2513      1.00000
     88     -21.1558      1.00000
     89     -21.1437      1.00000
     90     -21.0891      1.00000
     91     -21.0743      1.00000
     92     -21.0623      1.00000
     93     -21.0557      1.00000
     94     -21.0363      1.00000
     95     -21.0346      1.00000
     96     -21.0144      1.00000
     97     -21.0004      1.00000
     98     -20.9902      1.00000
     99     -20.9796      1.00000
    100     -20.9737      1.00000
    101     -20.9655      1.00000
    102     -20.9621      1.00000
    103     -20.9509      1.00000
    104     -20.9461      1.00000
    105     -20.9377      1.00000
    106     -20.9042      1.00000
    107     -20.9007      1.00000
    108     -20.8993      1.00000
    109     -20.8961      1.00000
    110     -20.8833      1.00000
    111     -20.8746      1.00000
    112     -20.8669      1.00000
    113     -20.8620      1.00000
    114     -20.8609      1.00000
    115     -20.8206      1.00000
    116     -20.8095      1.00000
    117     -20.7361      1.00000
    118     -20.7296      1.00000
    119     -20.6778      1.00000
    120     -20.6603      1.00000
    121     -20.6465      1.00000
    122     -20.6406      1.00000
    123     -20.5471      1.00000
    124     -20.5433      1.00000
    125     -20.5019      1.00000
    126     -20.4857      1.00000
    127     -20.4744      1.00000
    128     -20.4656      1.00000
    129     -13.5627      1.00000
    130     -13.5619      1.00000
    131     -13.5513      1.00000
    132     -13.5442      1.00000
    133     -13.5355      1.00000
    134     -13.5332      1.00000
    135     -13.5269      1.00000
    136     -13.5232      1.00000
    137     -13.5142      1.00000
    138     -13.5127      1.00000
    139     -13.5026      1.00000
    140     -13.5002      1.00000
    141     -13.4945      1.00000
    142     -13.4937      1.00000
    143     -13.4852      1.00000
    144     -13.4846      1.00000
    145     -13.4770      1.00000
    146     -13.4703      1.00000
    147     -13.4667      1.00000
    148     -13.4579      1.00000
    149     -13.4499      1.00000
    150     -13.4446      1.00000
    151     -13.4400      1.00000
    152     -13.4396      1.00000
    153     -13.4369      1.00000
    154     -13.4272      1.00000
    155     -13.4245      1.00000
    156     -13.4138      1.00000
    157     -13.4118      1.00000
    158     -13.4106      1.00000
    159     -13.3998      1.00000
    160     -13.3931      1.00000
    161     -13.3878      1.00000
    162     -13.3857      1.00000
    163     -13.3810      1.00000
    164     -13.3773      1.00000
    165     -13.3755      1.00000
    166     -13.3692      1.00000
    167     -13.3644      1.00000
    168     -13.3603      1.00000
    169     -13.3576      1.00000
    170     -13.3501      1.00000
    171     -13.3395      1.00000
    172     -13.3342      1.00000
    173     -13.3255      1.00000
    174     -13.3136      1.00000
    175     -13.3017      1.00000
    176     -13.2846      1.00000
    177     -11.5811      1.00000
    178     -11.4757      1.00000
    179     -11.3952      1.00000
    180     -11.3718      1.00000
    181     -10.9665      1.00000
    182     -10.9574      1.00000
    183     -10.8624      1.00000
    184     -10.8452      1.00000
    185     -10.8233      1.00000
    186     -10.8091      1.00000
    187     -10.7507      1.00000
    188     -10.7222      1.00000
    189     -10.6753      1.00000
    190     -10.6058      1.00000
    191     -10.5656      1.00000
    192     -10.5201      1.00000
    193     -10.2191      1.00000
    194     -10.1552      1.00000
    195     -10.1306      1.00000
    196     -10.0966      1.00000
    197     -10.0418      1.00000
    198     -10.0039      1.00000
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 Fermi energy:        -1.3432620865

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7969      1.00000
      2     -23.7596      1.00000
      3     -23.7165      1.00000
      4     -23.6859      1.00000
      5     -23.5972      1.00000
      6     -23.5922      1.00000
      7     -23.5460      1.00000
      8     -23.5387      1.00000
      9     -23.4298      1.00000
     10     -23.3926      1.00000
     11     -23.3429      1.00000
     12     -23.2825      1.00000
     13     -23.2691      1.00000
     14     -23.2543      1.00000
     15     -23.2335      1.00000
     16     -23.2147      1.00000
     17     -23.0411      1.00000
     18     -23.0237      1.00000
     19     -23.0151      1.00000
     20     -23.0023      1.00000
     21     -22.9900      1.00000
     22     -22.9720      1.00000
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    611       9.3740      0.00000
    612       9.4029      0.00000
    613       9.4109      0.00000
    614       9.4124      0.00000
    615       9.4199      0.00000
    616       9.4303      0.00000
    617       9.4733      0.00000
    618       9.4993      0.00000
    619       9.5014      0.00000
    620       9.5441      0.00000
    621       9.5860      0.00000
    622       9.6066      0.00000
    623       9.6154      0.00000
    624       9.6419      0.00000
    625       9.6650      0.00000
    626       9.6838      0.00000
    627       9.7063      0.00000
    628       9.7275      0.00000
    629       9.7426      0.00000
    630       9.7582      0.00000
    631       9.7761      0.00000
    632       9.7885      0.00000
    633       9.8010      0.00000
    634       9.8113      0.00000
    635       9.8190      0.00000
    636       9.8229      0.00000
    637       9.8380      0.00000
    638       9.8483      0.00000
    639       9.8782      0.00000
    640       9.8978      0.00000
    641       9.9334      0.00000
    642       9.9413      0.00000
    643       9.9521      0.00000
    644       9.9832      0.00000
    645       9.9929      0.00000
    646      10.0630      0.00000
    647      10.0937      0.00000
    648      10.1068      0.00000
    649      10.1304      0.00000
    650      10.1377      0.00000
    651      10.1824      0.00000
    652      10.2038      0.00000
    653      10.2169      0.00000
    654      10.2396      0.00000
    655      10.2636      0.00000
    656      10.2648      0.00000
    657      10.3194      0.00000
    658      10.3261      0.00000
    659      10.3306      0.00000
    660      10.3399      0.00000
    661      10.3611      0.00000
    662      10.3688      0.00000
    663      10.3883      0.00000
    664      10.3966      0.00000
    665      10.4197      0.00000
    666      10.4341      0.00000
    667      10.5073      0.00000
    668      10.5262      0.00000
    669      10.5395      0.00000
    670      10.5622      0.00000
    671      10.5693      0.00000
    672      10.5719      0.00000
    673      10.5788      0.00000
    674      10.5966      0.00000
    675      10.6098      0.00000
    676      10.6194      0.00000
    677      10.6551      0.00000
    678      10.6794      0.00000
    679      10.6892      0.00000
    680      10.7042      0.00000
    681      10.7132      0.00000
    682      10.7165      0.00000
    683      10.7553      0.00000
    684      10.7708      0.00000
    685      10.8176      0.00000
    686      10.8695      0.00000
    687      10.8959      0.00000
    688      10.8969      0.00000
    689      10.9203      0.00000
    690      10.9447      0.00000
    691      10.9513      0.00000
    692      10.9644      0.00000
    693      10.9693      0.00000
    694      11.0087      0.00000
    695      11.0158      0.00000
    696      11.0306      0.00000
    697      11.0398      0.00000
    698      11.0573      0.00000
    699      11.1301      0.00000
    700      11.1764      0.00000
    701      11.1810      0.00000
    702      11.1975      0.00000
    703      11.2142      0.00000
    704      11.2273      0.00000
    705      11.2425      0.00000
    706      11.2735      0.00000
    707      11.2774      0.00000
    708      11.3138      0.00000
    709      11.3483      0.00000
    710      11.3810      0.00000
    711      11.4027      0.00000
    712      11.4175      0.00000
    713      11.4222      0.00000
    714      11.4354      0.00000
    715      11.4727      0.00000
    716      11.4893      0.00000
    717      11.5128      0.00000
    718      11.5208      0.00000
    719      11.5319      0.00000
    720      11.5377      0.00000
    721      11.5513      0.00000
    722      11.6020      0.00000
    723      11.6074      0.00000
    724      11.6387      0.00000
    725      11.6508      0.00000
    726      11.6620      0.00000
    727      11.6751      0.00000
    728      11.6970      0.00000
    729      11.7509      0.00000
    730      11.7566      0.00000
    731      11.8101      0.00000
    732      11.8180      0.00000
    733      11.8435      0.00000
    734      11.8588      0.00000
    735      11.8627      0.00000
    736      11.8667      0.00000
    737      11.8788      0.00000
    738      11.8795      0.00000
    739      11.9107      0.00000
    740      11.9295      0.00000
    741      11.9403      0.00000
    742      11.9641      0.00000
    743      11.9687      0.00000
    744      11.9751      0.00000
    745      12.0033      0.00000
    746      12.0155      0.00000
    747      12.0224      0.00000
    748      12.0370      0.00000
    749      12.0510      0.00000
    750      12.0579      0.00000
    751      12.0860      0.00000
    752      12.0921      0.00000
    753      12.1047      0.00000
    754      12.1122      0.00000
    755      12.1424      0.00000
    756      12.1552      0.00000
    757      12.1616      0.00000
    758      12.1834      0.00000
    759      12.2050      0.00000
    760      12.2349      0.00000
    761      12.2365      0.00000
    762      12.2514      0.00000
    763      12.2727      0.00000
    764      12.2879      0.00000
    765      12.3036      0.00000
    766      12.3221      0.00000
    767      12.3786      0.00000
    768      12.4291      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.051  -0.146  -0.758  -0.057   0.134   0.002   0.002   0.011  -0.005   0.024  -0.005   0.001
  0.051   2.596  -0.015  -0.057  -0.619   0.011  -0.068   0.001  -0.005   0.025  -0.017   0.000  -0.008
 -0.146  -0.015   2.509   0.134   0.011  -0.535   0.038  -0.001  -0.017  -0.004  -0.012  -0.026   0.009
 -0.758  -0.057   0.134   0.779   0.064  -0.120   0.001  -0.000  -0.009   0.002  -0.021   0.004   0.000
 -0.057  -0.619   0.011   0.064   0.653  -0.006   0.076   0.004   0.004  -0.024   0.014   0.001   0.007
  0.134   0.011  -0.535  -0.120  -0.006   0.574  -0.043  -0.002   0.014   0.004   0.010   0.020  -0.006
  0.002  -0.068   0.038   0.001   0.076  -0.043   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001  -0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.017  -0.009   0.004   0.014  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.005   0.025  -0.004   0.002  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.024  -0.017  -0.012  -0.021   0.014   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.001   0.020  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.001  -0.008   0.009   0.000   0.007  -0.006  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.033   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.033   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.889
   20        0.424   0.469   0.000   0.893
   21        0.424   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.466   0.000   0.889
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.023   0.000   1.686
   36        0.663   1.025   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   0.000   1.691
   40        0.665   1.030   0.000   1.695
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.697
   45        0.664   1.027   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.666   1.028   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.025   0.000   1.692
   69        0.667   1.029   0.000   1.696
   70        0.667   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.701
   80        1.558   3.701   0.000   5.259
   81        1.556   3.699   0.000   5.255
   82        1.557   3.698   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.562   3.642   0.000   5.204
   85        1.557   3.698   0.000   5.256
   86        1.557   3.696   0.000   5.253
   87        1.557   3.698   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.260
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.299
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.305
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.589   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.246
  149        1.560   3.684   0.000   5.244
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.686   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.640   0.000   5.206
  160        1.562   3.725   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.723   0.000   5.284
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.723   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.560   3.693   0.000   5.253
  183        1.570   3.605   0.000   5.175
  184        1.560   3.694   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.297
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.735   0.000   5.294
  205        1.561   3.737   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.462   0.710   5.774   6.946
--------------------------------------------------
tot        238.811 628.501   6.275 873.587



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.030   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.027   0.000   0.028
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.001   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.129   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.223   0.000   0.228
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.013   0.000   0.013
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.086   4.167
--------------------------------------------------
tot          0.061   0.659   4.085   4.805

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.4313: real time    157.3918
    FORNL :  cpu time      0.6696: real time      0.6729
    STRESS:  cpu time      2.1105: real time      2.1217
    FORCOR:  cpu time      0.2134: real time      0.2146
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14522.88600-13330.68389-14538.02578   328.33014  -216.61273   891.08456
  Hartree  8695.77967  9750.38548  8663.98555   205.77554  -167.41567   708.57433
  E(xc)   -3261.04389 -3256.98117 -3259.89373    -0.99440    -0.06426     0.28612
  Local  -10018.28418-12239.31127 -9946.28988  -529.22228   388.75761 -1596.16391
  n-local  -530.49933  -581.72038  -550.77835    13.11837     0.18626    -3.26187
  augment   651.94020   657.56036   653.63367    -3.86449     0.19285    -0.84428
  Kinetic 19621.20747 19628.86331 19621.63235   -11.04186     7.05449    -1.29790
  Fock    -3082.89250 -3078.44885 -3082.23045     0.37432    -1.34264     0.93118
  -------------------------------------------------------------------------------------
  Total     -49.45818   -53.11603   -40.74624     2.47536    10.75591    -0.69177
  in kB     -26.14561   -28.07930   -21.54012     1.30858     5.68601    -0.36570
  external pressure =      -25.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.343E+01 -.180E+02 0.313E+02   -.379E+01 0.183E+02 -.306E+02   0.261E+00 -.135E+00 -.463E+00
   0.238E+01 -.635E+01 0.196E+02   -.275E+01 0.611E+01 -.191E+02   0.264E+00 0.186E+00 -.367E+00
   -.544E+01 0.134E+02 0.306E+02   0.548E+01 -.142E+02 -.302E+02   0.167E-01 0.485E+00 -.296E+00
   0.159E+01 -.879E+01 0.296E+02   -.211E+01 0.832E+01 -.290E+02   0.337E+00 0.326E+00 -.383E+00
   0.507E+01 -.647E+01 0.305E+02   -.535E+01 0.627E+01 -.298E+02   0.206E+00 0.153E+00 -.454E+00
   0.483E+01 -.523E+00 0.246E+02   -.513E+01 0.574E+00 -.240E+02   0.225E+00 -.477E-02 -.413E+00
   0.518E+01 -.379E+01 0.277E+02   -.571E+01 0.340E+01 -.272E+02   0.364E+00 0.268E+00 -.372E+00
   0.997E+01 -.102E+02 0.262E+02   -.982E+01 0.950E+01 -.257E+02   -.526E-01 0.490E+00 -.336E+00
   -.294E+00 0.205E+01 -.217E+02   0.540E+00 -.171E+01 0.214E+02   -.184E+00 -.249E+00 0.270E+00
   -.504E+00 0.756E+01 -.282E+02   0.767E+00 -.726E+01 0.277E+02   -.193E+00 -.219E+00 0.342E+00
   -.404E+01 0.888E+01 -.261E+02   0.434E+01 -.883E+01 0.254E+02   -.211E+00 -.568E-01 0.517E+00
   -.315E+01 0.582E+01 -.266E+02   0.347E+01 -.557E+01 0.261E+02   -.232E+00 -.187E+00 0.403E+00
   -.806E+01 0.145E+01 -.224E+02   0.843E+01 -.111E+01 0.220E+02   -.267E+00 -.249E+00 0.321E+00
   -.162E+02 0.140E+02 -.512E+02   0.164E+02 -.135E+02 0.509E+02   -.161E+00 -.335E+00 0.279E+00
   -.362E+01 0.822E+01 -.268E+02   0.396E+01 -.797E+01 0.262E+02   -.249E+00 -.194E+00 0.405E+00
   -.432E+01 -.380E+01 -.302E+02   0.470E+01 0.354E+01 0.295E+02   -.263E+00 0.133E+00 0.526E+00
   -.139E+02 -.455E+01 -.608E+01   0.129E+02 0.420E+01 0.519E+01   0.101E+01 0.373E+00 0.924E+00
   -.117E+02 -.725E+01 -.619E+01   0.110E+02 0.656E+01 0.531E+01   0.731E+00 0.755E+00 0.914E+00
   -.120E+02 -.728E+01 -.616E+01   0.112E+02 0.654E+01 0.536E+01   0.779E+00 0.806E+00 0.828E+00
   -.109E+02 -.822E+01 -.504E+01   0.104E+02 0.752E+01 0.431E+01   0.555E+00 0.760E+00 0.762E+00
   -.111E+02 -.506E+01 -.678E+01   0.111E+02 0.566E+01 0.650E+01   -.185E-01 -.571E+00 0.263E+00
   -.117E+02 -.602E+01 -.509E+01   0.109E+02 0.536E+01 0.432E+01   0.779E+00 0.717E+00 0.811E+00
   -.118E+02 -.674E+01 -.540E+01   0.111E+02 0.611E+01 0.467E+01   0.793E+00 0.686E+00 0.759E+00
   0.125E+02 0.781E+01 0.639E+01   -.117E+02 -.713E+01 -.555E+01   -.797E+00 -.742E+00 -.879E+00
   0.129E+02 0.525E+01 0.557E+01   -.121E+02 -.466E+01 -.477E+01   -.764E+00 -.645E+00 -.839E+00
   0.147E+02 0.678E+01 0.924E+01   -.141E+02 -.613E+01 -.903E+01   -.598E+00 -.715E+00 -.224E+00
   0.130E+02 0.879E+01 0.526E+01   -.123E+02 -.814E+01 -.439E+01   -.735E+00 -.706E+00 -.914E+00
   0.117E+02 0.709E+01 0.482E+01   -.109E+02 -.639E+01 -.406E+01   -.834E+00 -.761E+00 -.785E+00
   0.965E+01 0.157E+01 0.239E+01   -.888E+01 -.950E+00 -.156E+01   -.810E+00 -.679E+00 -.872E+00
   0.120E+02 0.730E+01 0.735E+01   -.112E+02 -.660E+01 -.648E+01   -.874E+00 -.761E+00 -.902E+00
   0.126E+02 0.115E+02 0.184E+01   -.118E+02 -.997E+01 -.202E+01   -.843E+00 -.160E+01 0.200E+00
   -.187E+02 -.130E+02 -.181E+02   0.209E+02 0.134E+02 0.177E+02   -.218E+01 -.405E+00 0.478E+00
   -.156E+02 -.182E+02 -.219E+02   0.179E+02 0.188E+02 0.213E+02   -.217E+01 -.570E+00 0.641E+00
   -.228E+02 -.118E+02 -.113E+02   0.251E+02 0.115E+02 0.105E+02   -.235E+01 0.209E+00 0.783E+00
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   -.108E+03 0.425E+02 -.852E+01   0.128E+03 -.491E+02 0.120E+02   -.163E+02 0.538E+01 -.281E+01
   -.110E+03 0.450E+02 -.475E+01   0.130E+03 -.519E+02 0.811E+01   -.167E+02 0.564E+01 -.271E+01
   -.108E+03 0.430E+02 -.652E+01   0.128E+03 -.489E+02 0.952E+01   -.163E+02 0.480E+01 -.241E+01
   0.116E+03 -.470E+02 0.218E+02   -.137E+03 0.527E+02 -.247E+02   0.171E+02 -.467E+01 0.235E+01
   0.109E+03 -.356E+02 0.368E+01   -.129E+03 0.417E+02 -.733E+01   0.162E+02 -.501E+01 0.295E+01
   0.108E+03 -.395E+02 0.695E+01   -.128E+03 0.462E+02 -.102E+02   0.163E+02 -.541E+01 0.262E+01
   0.108E+03 -.428E+02 0.565E+01   -.128E+03 0.492E+02 -.923E+01   0.163E+02 -.516E+01 0.289E+01
   0.106E+03 -.454E+02 0.883E+01   -.126E+03 0.521E+02 -.123E+02   0.163E+02 -.546E+01 0.280E+01
   0.105E+03 -.401E+02 0.135E+01   -.125E+03 0.470E+02 -.410E+01   0.160E+02 -.558E+01 0.218E+01
   0.107E+03 -.408E+02 0.588E+01   -.127E+03 0.473E+02 -.923E+01   0.163E+02 -.532E+01 0.270E+01
   0.105E+03 -.466E+02 0.474E+01   -.125E+03 0.533E+02 -.828E+01   0.162E+02 -.545E+01 0.285E+01
   -.677E+02 -.574E+02 0.739E+02   0.818E+02 0.634E+02 -.875E+02   -.114E+02 -.483E+01 0.110E+02
   -.727E+02 -.475E+02 0.732E+02   0.866E+02 0.539E+02 -.867E+02   -.113E+02 -.520E+01 0.109E+02
   -.724E+02 -.344E+02 0.717E+02   0.863E+02 0.417E+02 -.855E+02   -.112E+02 -.593E+01 0.112E+02
   -.744E+02 -.488E+02 0.793E+02   0.877E+02 0.559E+02 -.929E+02   -.108E+02 -.576E+01 0.110E+02
   -.766E+02 -.520E+02 0.739E+02   0.904E+02 0.582E+02 -.871E+02   -.112E+02 -.506E+01 0.107E+02
   -.753E+02 -.458E+02 0.739E+02   0.893E+02 0.521E+02 -.876E+02   -.113E+02 -.512E+01 0.111E+02
   -.735E+02 -.448E+02 0.729E+02   0.873E+02 0.515E+02 -.862E+02   -.112E+02 -.543E+01 0.107E+02
   -.740E+02 -.500E+02 0.769E+02   0.882E+02 0.572E+02 -.902E+02   -.115E+02 -.583E+01 0.108E+02
   0.768E+02 0.457E+02 -.732E+02   -.909E+02 -.525E+02 0.869E+02   0.114E+02 0.543E+01 -.111E+02
   0.889E+02 0.482E+02 -.771E+02   -.103E+03 -.553E+02 0.894E+02   0.110E+02 0.571E+01 -.990E+01
   0.733E+02 0.512E+02 -.722E+02   -.873E+02 -.578E+02 0.857E+02   0.113E+02 0.533E+01 -.109E+02
   0.730E+02 0.495E+02 -.745E+02   -.869E+02 -.563E+02 0.879E+02   0.113E+02 0.547E+01 -.109E+02
   0.726E+02 0.468E+02 -.751E+02   -.861E+02 -.539E+02 0.885E+02   0.109E+02 0.575E+01 -.108E+02
   0.615E+02 0.450E+02 -.814E+02   -.757E+02 -.515E+02 0.955E+02   0.115E+02 0.525E+01 -.114E+02
   0.737E+02 0.479E+02 -.744E+02   -.876E+02 -.543E+02 0.879E+02   0.112E+02 0.511E+01 -.110E+02
   0.742E+02 0.467E+02 -.759E+02   -.881E+02 -.532E+02 0.894E+02   0.113E+02 0.527E+01 -.110E+02
   -.298E+02 -.218E+02 -.133E+02   0.301E+02 0.211E+02 0.140E+02   -.141E+00 0.687E+00 -.374E+00
 -----------------------------------------------------------------------------------------------
   -.294E+00 -.848E+00 0.168E+01   0.259E-12 0.995E-13 0.167E-12   0.671E+00 0.352E+00 -.122E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59853      2.68366      4.97644        -0.001053      0.078433      0.018280
      1.61280     -1.00245     11.87882        -0.004800      0.006917      0.010933
      1.82887     10.13864      4.96132         0.049777     -0.056831     -0.025250
     -0.19251      6.49980     11.87017        -0.053145     -0.025261      0.006169
     10.92817      2.64699      4.98306        -0.002471      0.007396      0.014108
      8.94767     -0.98683     11.85838         0.000239      0.040755     -0.001522
      9.12154     10.14102      4.98632        -0.033728     -0.019071      0.005808
      7.16079      6.49440     11.83926         0.076322     -0.064973     -0.005798
     -0.06387      1.23091      1.90117        -0.001970      0.003108      0.036938
     -2.03743     -2.43739      8.79486         0.001374      0.006001      0.005247
     -1.87358      8.71730      1.88177         0.008622     -0.025546     -0.019446
     -3.84974      5.08888      8.78359        -0.000751     -0.006735     -0.004759
      7.26643      1.22491      1.91398         0.011340      0.006000      0.011736
      5.29280     -2.41383      8.79899         0.005245      0.019601      0.046769
      5.46854      8.73760      1.89450         0.000740     -0.008228     -0.003944
      3.47398      5.06069      8.77592         0.017157     -0.077575     -0.034048
      1.85954     -5.25210     12.33887        -0.020096     -0.002898     -0.007626
      2.03401      5.94656      5.46871        -0.003586      0.005983      0.000754
      0.05441      2.29445     12.33856        -0.002907      0.001124     -0.000291
     11.19079     -1.59492      5.45801        -0.005549      0.000525      0.006712
      9.20018     -5.20556     12.35053         0.025943      0.035413     -0.020795
      9.36087      5.93454      5.46084         0.002580      0.001432      0.007359
      7.38147      2.28203     12.34196         0.003392      0.001082     -0.000774
     -0.29756      5.45193      1.42059        -0.000004     -0.000901     -0.002709
     -2.27983      1.81290      8.29728        -0.000500     -0.000027     -0.001872
     -2.12275     12.96011      1.39272        -0.002507     -0.003622     -0.011038
     -4.09304      9.29732      8.30194         0.003667      0.003690     -0.004420
      7.02037      5.44504      1.42709         0.001316     -0.002334      0.002798
      5.04232      1.78649      8.30604         0.002394      0.000827     -0.002359
      5.22762     12.96383      1.41911        -0.002314      0.004715      0.002849
      3.23097      9.35168      8.26579         0.025418      0.041525     -0.003803
      3.83021      5.40677      1.16678        -0.021634     -0.010433      0.000476
      1.83897      1.76491      8.06470         0.000212     -0.008113     -0.009708
      2.03159     12.90172      1.17193        -0.023431      0.012788      0.002616
      0.02584      9.28818      8.03214         0.013097     -0.017440     -0.001445
     11.15619      5.39667      1.17365         0.019924     -0.011967     -0.021255
      9.18607      1.74615      8.06219        -0.008170      0.012142      0.011378
      9.34724     12.91462      1.16542         0.035614      0.005602     -0.003381
      7.36966      9.24454      8.06082         0.017183     -0.018463     -0.009530
     -0.28419     -1.51072      5.71958         0.005939      0.011165     -0.006551
     -2.27027     -5.16697     12.56436        -0.016904     -0.013629      0.009282
     -2.09849      5.98229      5.70584         0.005420      0.019103      0.007036
     -4.07396      2.33837     12.58267        -0.031807      0.023604      0.008349
      7.11679     -1.53290      5.71462        -0.004729      0.026503     -0.007676
      5.03933     -5.17221     12.59698         0.006866      0.005236      0.009942
      5.22762      5.98575      5.71426        -0.009389      0.004232      0.014539
      3.24832      2.33852     12.58308         0.018455     -0.001053     -0.005045
      3.77535      2.43620      1.04956         0.006029     -0.044913      0.014594
      1.74703     -1.21815      8.03080        -0.020713     -0.005493      0.017306
      1.97555      9.92748      1.07463        -0.032826     -0.006143      0.006891
     -0.02118      6.29861      7.95518         0.010230      0.015966     -0.011190
     11.09886      2.40508      1.08507         0.002480      0.005060     -0.022794
      9.17128     -1.23456      7.96755        -0.008373      0.016218     -0.020667
      9.30108      9.92645      1.07441         0.034352      0.011452     -0.010209
      7.31556      6.26816      7.95611         0.002188      0.008437      0.013477
     -0.23156      1.46495      5.80783         0.008026      0.014301     -0.005725
     -2.22325     -2.18441     12.67688        -0.019229     -0.011999      0.027025
     -2.05782      8.95929      5.80221         0.017326      0.011925      0.010710
     -4.02476      5.31597     12.68113        -0.001975     -0.001192     -0.003215
      7.08953      1.45193      5.81755        -0.004240     -0.016351     -0.002937
      5.09979     -2.19576     12.69080         0.013278      0.012569     -0.001350
      5.29450      8.97126      5.80042        -0.005758     -0.014682      0.009307
      3.29655      5.31482     12.68390         0.007131     -0.002970     -0.015831
      3.62635     -0.18929      2.67189        -0.022878     -0.031760     -0.025707
      1.63202     -3.85178      9.63152         0.003847     -0.020435      0.000576
      1.83195      7.32098      2.74326        -0.019306     -0.014591      0.003182
     -0.15421      3.69487      9.62392        -0.012460     -0.006673     -0.000745
     10.95712     -0.20584      2.74556         0.010868     -0.006940      0.008972
      8.98250     -3.84992      9.60850         0.001716      0.009583      0.011202
      9.15517      7.31674      2.74420         0.016267     -0.006912      0.008869
      7.17379      3.65816      9.62560        -0.002252     -0.007815      0.032343
     -0.09191      4.06999      4.13869         0.008541      0.003921     -0.019926
     -2.07573      0.42473     11.01100        -0.008701      0.005078     -0.023661
     -1.95290     11.55899      4.11072        -0.017532      0.010316     -0.031764
     -3.87916      7.92666     11.01606        -0.008688     -0.003906     -0.013744
      7.22489      4.06244      4.14553         0.017370      0.012047      0.001977
      5.24861      0.41191     11.02354         0.022681      0.025711     -0.019582
      5.48675     11.57346      4.12479        -0.002687      0.020414      0.012780
      3.40770      7.92703     11.02297        -0.009621     -0.002730      0.008440
     -1.79579     -1.98049      5.84092        -0.020350      0.004848      0.002739
     -3.79894     -5.62159     12.70180         0.021619     -0.004300     -0.000288
     -3.62343      5.54111      5.84224         0.003005     -0.000086     -0.001399
     -5.60069      1.89668     12.72121         0.014433     -0.001135     -0.002167
      5.59977     -2.03172      5.86970        -0.016461      0.022933      0.007213
      3.52603     -5.64386     12.72479        -0.018991      0.008530      0.010936
      3.69900      5.54855      5.85699         0.012775     -0.002344     -0.000299
      1.72207      1.90160     12.71826        -0.009617     -0.005241      0.003638
      5.35694      5.84443      1.03384         0.007455     -0.004808      0.000097
      3.37332      2.17258      7.92673         0.009309      0.018188     -0.005540
      3.55562     13.34741      1.04754         0.015125     -0.002676     -0.007020
      1.56254      9.71039      7.90140         0.005420     -0.008293      0.013321
     12.68332      5.83533      1.03792        -0.003178      0.003585     -0.006334
     10.70484      2.20770      7.91160        -0.003616     -0.003232      0.000204
     10.87093     13.36701      1.01787        -0.033365     -0.002243     -0.011531
      8.89223      9.69329      7.92764        -0.000575     -0.004660     -0.005344
      3.89666      1.36922      2.27796        -0.012597      0.010274      0.005666
      1.83674     -2.26198      9.26180         0.010139      0.009973     -0.001846
      2.09710      8.88665      2.31551         0.005874      0.008556     -0.002657
      0.09869      5.26833      9.20668         0.007995     -0.010134      0.005242
     11.22552      1.36188      2.31790         0.000525     -0.016571      0.019404
      9.27502     -2.29082      9.20036         0.009907     -0.002506      0.004227
      9.41873      8.88347      2.31403        -0.000645     -0.001270      0.000433
      7.44161      5.22147      9.19187        -0.001038      0.018729     -0.006101
     -0.34572      2.50161      4.56380        -0.001442     -0.002819      0.006359
     -2.34485     -1.14108     11.43971         0.002016      0.000312     -0.002186
     -2.19875     10.00822      4.55710         0.027787      0.023909      0.004588
     -4.16191      6.36880     11.45390        -0.001111     -0.003535     -0.010168
      6.96438      2.49553      4.57883        -0.005479     -0.000346      0.000542
      4.97603     -1.15228     11.45310        -0.006115     -0.020544      0.011152
      5.18967     10.01699      4.56271        -0.002877     -0.002877     -0.013113
      3.18489      6.37046     11.43686        -0.004152      0.023898      0.006875
      5.03906      2.34688      0.10016        -0.013671     -0.020615      0.034293
      3.05360     -1.32857      7.11539         0.011873     -0.018184     -0.011828
      3.23487      9.86167      0.11312         0.017698     -0.000398     -0.012020
      1.24523      6.22143      7.00030         0.010387      0.004609      0.012130
     12.35351      2.30142      0.10511        -0.034788     -0.049564      0.002480
     10.42060     -1.33270      6.99748        -0.009639     -0.004526      0.001654
     10.56227      9.84454      0.11495        -0.016087      0.003623      0.022530
      8.57006      6.20086      6.98960        -0.002912     -0.000868     -0.000310
     -1.49050      1.54290      6.76718        -0.001597      0.003569      0.004322
     -3.48058     -2.11470     13.64473         0.009657     -0.008523     -0.023353
     -3.31072      9.03734      6.76695         0.007826      0.015065     -0.009789
     -5.28642      5.38378     13.64154        -0.000715      0.004813     -0.018003
      5.82158      1.51316      6.77088        -0.001573     -0.001659     -0.013320
      3.84701     -2.12759     13.65894        -0.004580      0.001716      0.001608
      4.02652      9.06702      6.75568         0.006238     -0.008500     -0.021000
      2.03418      5.41821     13.63317        -0.014312     -0.005684      0.016926
      4.86040     -1.08171      2.12566         0.015095     -0.025223     -0.024627
      2.87811     -4.67089      8.96401        -0.014454      0.013118      0.027672
      3.05715      6.45032      2.11469         0.007216     -0.012442     -0.000487
      1.08365      2.84438      8.98561         0.004247     -0.001630      0.003923
     12.18307     -1.07366      2.11294        -0.014735      0.012669      0.013689
     10.19657     -4.74874      9.01286        -0.017043      0.012978      0.006441
     10.38286      6.44255      2.11783        -0.014488      0.012129      0.013303
      8.40179      2.77981      9.01301         0.015260     -0.015742     -0.013088
     -1.32420      4.93373      4.76339         0.000699      0.002878     -0.007509
     -3.30605      1.29161     11.63526         0.010693     -0.012295     -0.006651
     -3.09284     12.48283      4.77891        -0.025090      0.023609     -0.011652
     -5.10278      8.81914     11.62365         0.013469     -0.010007     -0.002260
      5.99476      4.93253      4.77080         0.007632     -0.013346     -0.010112
      4.02348      1.29231     11.63892        -0.016948      0.007178      0.006530
      4.28830     12.48089      4.75411        -0.006715     -0.020720     -0.011666
      2.21989      8.81462     11.64542        -0.039088      0.006431      0.023552
      3.69223     -0.19974      4.29758         0.000122     -0.027653      0.011472
      1.74203     -3.92511     11.22253        -0.002486     -0.000821      0.004568
      1.91957      7.27647      4.34233         0.004962      0.006517      0.004663
     -0.06273      3.63368     11.22132         0.002765      0.003225     -0.002747
     11.04752     -0.26019      4.34217        -0.002064      0.003832     -0.009175
      9.03015     -3.91385     11.21107         0.017129      0.008303     -0.008487
      9.24573      7.27062      4.34218        -0.001820      0.000771     -0.012560
      7.25176      3.61828     11.22516        -0.001783      0.008458     -0.027087
     -0.17516      4.11580      2.53915        -0.000204     -0.003595      0.007357
     -2.15720      0.47539      9.41255         0.002701     -0.002394      0.022072
     -2.01712     11.63094      2.52292        -0.002752     -0.002004      0.013875
     -3.95849      7.96391      9.41829         0.000355      0.003336     -0.003369
      7.13379      4.10823      2.54687         0.000362     -0.001345     -0.000251
      5.16691      0.45196      9.42389        -0.002739     -0.003925      0.007398
      5.38665     11.62463      2.52836        -0.010072      0.000634     -0.003102
      3.38323      8.01850      9.42256         0.053956      0.032770      0.028846
      3.66905      3.89517      1.74997         0.001593      0.008529      0.014785
      1.64740      0.26583      8.67559         0.018740      0.000726     -0.008660
      1.86059     11.40075      1.76505         0.003606     -0.017021     -0.000327
     -0.13544      7.78317      8.62161         0.000349     -0.010304      0.008507
     11.00584      3.88099      1.75244         0.015827     -0.011603     -0.020454
      9.06434      0.23437      8.65206        -0.008384     -0.013990     -0.001612
      9.19948     11.40673      1.74762        -0.004717     -0.003849     -0.002635
      7.20449      7.73877      8.65010        -0.006351      0.000036     -0.001168
     -0.11880     -0.01093      5.12569        -0.002685      0.003337      0.002370
     -2.12738     -3.65746     11.98410         0.006514     -0.002996      0.002785
     -1.93746      7.49275      5.11718        -0.000986      0.004932      0.003283
     -3.90945      3.84725     11.99709         0.004063     -0.009845      0.000014
      7.19830     -0.02262      5.12928         0.011455      0.008191     -0.004334
      5.20406     -3.67254     12.00507        -0.008514     -0.001062      0.006629
      5.38606      7.49473      5.12926         0.008862     -0.001746     -0.010762
      3.40468      3.85066     11.99411        -0.001460      0.000511      0.012386
      1.31278      4.53872      4.73364        -0.001015      0.007382     -0.002193
     -0.66948      0.88857     11.60391         0.003561      0.003950      0.006479
     -0.49498     11.98557      4.68836         0.004952      0.029058      0.003349
     -2.46989      8.37718     11.61292         0.011600      0.004208      0.004393
      8.63468      4.52786      4.72871        -0.015037     -0.006517     -0.008448
      6.65906      0.87164     11.61107        -0.017272     -0.010007     -0.011446
      6.90026     12.02017      4.71489        -0.032852     -0.005890     -0.006478
      4.84811      8.40420     11.58389        -0.032268      0.029242      0.012020
      2.21454     -0.67182      2.12966         0.002043     -0.006364     -0.009385
      0.23517     -4.33379      9.03462         0.014117      0.009202      0.009060
      0.42145      6.85794      2.15797         0.012875      0.009723      0.005255
     -1.55642      3.22094      9.03047         0.016147      0.007637      0.007909
      9.54813     -0.66312      2.15353         0.001170      0.005541     -0.001665
      7.56645     -4.30308      9.02591        -0.030340      0.025197     -0.046228
      7.74639      6.85153      2.15981        -0.009611     -0.006031     -0.008223
      5.76597      3.19630      9.03283        -0.006145     -0.003489     -0.004795
      1.16968      1.76264      6.57934         0.005361      0.008159     -0.002156
     -0.82173     -1.88200     13.44437         0.003421     -0.006565      0.017470
     -0.65634      9.30941      6.55124         0.013360     -0.003956      0.010430
     -2.63041      5.63666     13.45815         0.005396     -0.002149     -0.008311
      8.48711      1.75239      6.58938        -0.007833      0.004312     -0.000842
      6.50514     -1.89459     13.45226        -0.011912      0.007619     -0.010131
      6.68455      9.27375      6.58467        -0.002306     -0.004122     -0.015863
      4.69387      5.64616     13.44227        -0.015554      0.002523     -0.006897
      2.37502      2.11681      0.28817         0.011687     -0.007657      0.019877
      0.39357     -1.53508      7.19850        -0.003974      0.005583      0.005866
      0.57596      9.62074      0.30539         0.021086     -0.001560      0.014881
     -1.41402      5.97477      7.18432         0.006830     -0.001731     -0.011593
      9.70756      2.09212      0.30659        -0.026016      0.000135      0.004872
      7.77583     -1.54364      7.19654         0.003431      0.002980      0.010404
      7.90083      9.62721      0.30359        -0.006221     -0.008216     -0.009115
      5.91121      5.96529      7.19357        -0.011043     -0.004647     -0.008474
      3.85291     -1.57959      5.49020         0.002803      0.000623      0.002045
 -----------------------------------------------------------------------------------
    total drift:                               -0.044149     -0.064400     -0.016659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.16791192 eV

  energy  without entropy=    -2095.13970244  energy(sigma->0) =    -2095.15380718

 d Force = 0.2209272E-02[ 0.574E-03, 0.384E-02]  d Energy = 0.2230578E-02-0.213E-04
 d Force = 0.3855361E+00[ 0.376E+00, 0.395E+00]  d Ewald  = 0.3855376E+00-0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9350: real time      2.9483


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.669E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5514
 eigenvalue spectrum of G is  0.1774  0.9253


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0711
    FEWALD:  cpu time      0.0122: real time      0.0127
    ORTHCH:  cpu time      0.7458: real time      0.7497
    POTLOK:  cpu time      2.9299: real time      2.9428
    EDDIAG:  cpu time     83.4908: real time     83.9624
    CHARGE:  cpu time      0.2563: real time      0.2576
 writing wavefunctions
     LOOP+:  cpu time   2354.5714: real time   2383.7822


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2454
    SETDIJ:  cpu time      2.6976: real time      2.7116
    TRIAL :  cpu time     86.7598: real time     88.3841
    CORREC:  cpu time     86.5510: real time     87.0671
    CHARGE:  cpu time      0.2584: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    176.5249: real time    178.6832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4016598E-01  (-0.3461870E-01)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838529 magnetization       3.5741811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.44981798
  -exchange      EXHF   =      4799.89960659
  -V(xc)+E(xc)   XCENC  =      1966.97876647
  PAW double counting   =    318842.63506570  -317965.10480022
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.65934916
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.12774525 eV

  energy without entropy =    -2095.09953577  energy(sigma->0) =    -2095.11364051
  exchange ACFDT corr.  =        -0.60069888  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2444
    SETDIJ:  cpu time      2.6951: real time      2.7068
    TRIAL :  cpu time     85.6753: real time     86.1537
    CORREC:  cpu time     86.6590: real time     87.1336
    CHARGE:  cpu time      0.2575: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    175.5310: real time    176.5065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3466048E-01  (-0.7124959E-02)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840544 magnetization       3.5741513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.99561357
  -exchange      EXHF   =      4799.90988199
  -V(xc)+E(xc)   XCENC  =      1966.98483363
  PAW double counting   =    318855.42489652  -317977.88795308
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17123459
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16240573 eV

  energy without entropy =    -2095.13419625  energy(sigma->0) =    -2095.14830099
  exchange ACFDT corr.  =        -0.60129144  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2448
    SETDIJ:  cpu time      2.6933: real time      2.7052
    TRIAL :  cpu time     85.6740: real time     86.1414
    CORREC:  cpu time     86.8593: real time     87.3337
    CHARGE:  cpu time      0.2577: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    175.7386: real time    176.6978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7124930E-02  (-0.9890398E-03)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9839962 magnetization       3.5741777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.97923730
  -exchange      EXHF   =      4799.90687843
  -V(xc)+E(xc)   XCENC  =      1966.98235151
  PAW double counting   =    318848.65547740  -317971.12267768
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18510638
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16953066 eV

  energy without entropy =    -2095.14132118  energy(sigma->0) =    -2095.15542592
  exchange ACFDT corr.  =        -0.60160545  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2439
    SETDIJ:  cpu time      2.7002: real time      2.7125
    TRIAL :  cpu time     86.4042: real time     86.8765
    CORREC:  cpu time     86.6523: real time     87.1248
    CHARGE:  cpu time      0.2560: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    176.2566: real time    177.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9879977E-03  (-0.2119764E-03)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9841098 magnetization       3.5743345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.95259200
  -exchange      EXHF   =      4799.91061009
  -V(xc)+E(xc)   XCENC  =      1966.98314948
  PAW double counting   =    318850.10984733  -317972.57120201
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22311491
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17051866 eV

  energy without entropy =    -2095.14230918  energy(sigma->0) =    -2095.15641392
  exchange ACFDT corr.  =        -0.60181045  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2462: real time      0.2477
    SETDIJ:  cpu time      2.6935: real time      2.7039
    TRIAL :  cpu time     85.6000: real time     86.0711
    CORREC:  cpu time     86.7237: real time     87.2148
    CHARGE:  cpu time      0.2565: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    175.5320: real time    176.5097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118523E-03  (-0.5113955E-04)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9841125 magnetization       3.5744003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.94680823
  -exchange      EXHF   =      4799.91246660
  -V(xc)+E(xc)   XCENC  =      1966.98368042
  PAW double counting   =    318855.35401068  -317977.81686607
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22999726
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17073051 eV

  energy without entropy =    -2095.14252103  energy(sigma->0) =    -2095.15662577
  exchange ACFDT corr.  =        -0.60199593  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2442
    SETDIJ:  cpu time      2.6946: real time      2.7062
    TRIAL :  cpu time     85.6713: real time     86.1338
    CORREC:  cpu time     86.6178: real time     87.0838
    CHARGE:  cpu time      0.2568: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    175.4842: real time    176.4411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5107930E-04  (-0.1809231E-04)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840564 magnetization       3.5743947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.94615941
  -exchange      EXHF   =      4799.91317280
  -V(xc)+E(xc)   XCENC  =      1966.98383445
  PAW double counting   =    318859.24827473  -317981.71172541
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23096212
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17078159 eV

  energy without entropy =    -2095.14257211  energy(sigma->0) =    -2095.15667685
  exchange ACFDT corr.  =        -0.60214121  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2429
    SETDIJ:  cpu time      2.6937: real time      2.7058
    TRIAL :  cpu time     85.6145: real time     86.0728
    CORREC:  cpu time     86.6850: real time     87.1613
    CHARGE:  cpu time      0.2642: real time      0.2657
    --------------------------------------------
      LOOP:  cpu time    175.5107: real time    176.4621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807628E-04  (-0.7959906E-05)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840296 magnetization       3.5743836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.94500887
  -exchange      EXHF   =      4799.91364572
  -V(xc)+E(xc)   XCENC  =      1966.98389295
  PAW double counting   =    318861.22840119  -317983.69138657
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23312744
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17079967 eV

  energy without entropy =    -2095.14259019  energy(sigma->0) =    -2095.15669493
  exchange ACFDT corr.  =        -0.60228139  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2438
    SETDIJ:  cpu time      2.6953: real time      2.7071
    TRIAL :  cpu time     85.5837: real time     86.0500
    CORREC:  cpu time     94.8813: real time     99.1155
    CHARGE:  cpu time      0.2628: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    183.6665: real time    188.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7966988E-05  (-0.4110249E-05)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840260 magnetization       3.5743834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.93949705
  -exchange      EXHF   =      4799.91365809
  -V(xc)+E(xc)   XCENC  =      1966.98376797
  PAW double counting   =    318861.52939332  -317983.99239339
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23851993
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17080764 eV

  energy without entropy =    -2095.14259816  energy(sigma->0) =    -2095.15670290
  exchange ACFDT corr.  =        -0.60242226  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2442
    SETDIJ:  cpu time      2.6944: real time      2.7055
    TRIAL :  cpu time     85.5035: real time     85.9670
    CORREC:  cpu time     86.6225: real time     87.0961
    CHARGE:  cpu time      0.2558: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time    175.3305: real time    176.2839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4109419E-05  (-0.1805078E-05)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840316 magnetization       3.5743803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.93589756
  -exchange      EXHF   =      4799.91369199
  -V(xc)+E(xc)   XCENC  =      1966.98369084
  PAW double counting   =    318861.05175733  -317983.51495707
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24188063
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17081175 eV

  energy without entropy =    -2095.14260227  energy(sigma->0) =    -2095.15670701
  exchange ACFDT corr.  =        -0.60255707  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2429
    SETDIJ:  cpu time      2.6892: real time      2.7004
    TRIAL :  cpu time     85.5142: real time     85.9875
    CORREC:  cpu time     86.5630: real time     87.0318
    CHARGE:  cpu time      0.2652: real time      0.2665
    --------------------------------------------
      LOOP:  cpu time    175.2833: real time    176.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805379E-05  (-0.9145112E-06)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840362 magnetization       3.5743692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.93588754
  -exchange      EXHF   =      4799.91383608
  -V(xc)+E(xc)   XCENC  =      1966.98371050
  PAW double counting   =    318860.69120818  -317983.15443458
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24202954
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17081355 eV

  energy without entropy =    -2095.14260407  energy(sigma->0) =    -2095.15670881
  exchange ACFDT corr.  =        -0.60265750  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2452
    SETDIJ:  cpu time      2.6918: real time      2.7029
    TRIAL :  cpu time     85.4546: real time     85.9081
    CORREC:  cpu time    107.1394: real time    109.1420
    EDDIAG:  cpu time     83.3398: real time     83.7918
    CHARGE:  cpu time      0.2931: real time      0.2946
    --------------------------------------------
      LOOP:  cpu time    279.1735: real time    282.0975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9134574E-06  (-0.5153171E-06)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9840350 magnetization       3.5743532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.17672626
  -Hartree energ DENC   =    -27110.93636862
  -exchange      EXHF   =      4799.91384527
  -V(xc)+E(xc)   XCENC  =      1966.98371766
  PAW double counting   =    318860.50644809  -317982.96964552
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24165858
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17081446 eV

  energy without entropy =    -2095.14260498  energy(sigma->0) =    -2095.15670972
  exchange ACFDT corr.  =        -0.60273684  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9470


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2738       2  -5.0906       3  -5.2861       4  -5.1794       5  -5.1213
       6  -5.1736       7  -5.1397       8  -5.2852       9  -5.2577      10  -5.1533
      11  -5.1712      12  -5.0824      13  -5.2080      14  -5.2294      15  -5.1001
      16  -5.2706      17 -70.7311      18 -70.7428      19 -70.6899      20 -70.7387
      21 -71.2284      22 -70.6825      23 -70.6896      24 -70.7338      25 -70.6856
      26 -70.8923      27 -70.7391      28 -70.6957      29 -70.7204      30 -70.7880
      31 -71.1016      32 -81.9695      33 -82.0235      34 -82.0816      35 -82.1144
      36 -82.0057      37 -81.9589      38 -82.0369      39 -82.0159      40 -82.1018
      41 -82.0880      42 -81.9681      43 -81.9325      44 -82.0835      45 -82.1659
      46 -81.9732      47 -81.9771      48 -82.0675      49 -82.1458      50 -81.9548
      51 -81.9945      52 -82.1518      53 -82.0043      54 -81.9531      55 -81.9479
      56 -81.9798      57 -81.9739      58 -82.1059      59 -81.9927      60 -81.9964
      61 -81.9821      62 -82.0321      63 -82.1436      64 -82.0418      65 -81.6603
      66 -81.6170      67 -81.6140      68 -81.6619      69 -81.8421      70 -81.5980
      71 -81.5995      72 -81.6233      73 -81.5620      74 -82.0831      75 -81.6455
      76 -81.6050      77 -81.6091      78 -81.6592      79 -82.3110      80 -63.4652
      81 -63.6507      82 -63.3705      83 -63.3704      84 -63.8447      85 -63.5363
      86 -63.4163      87 -63.3743      88 -63.3814      89 -63.4289      90 -63.4790
      91 -63.6302      92 -63.4212      93 -63.3670      94 -63.5072      95 -63.4287
      96 -64.5292      97 -64.3371      98 -64.2273      99 -64.2348     100 -64.3180
     101 -64.3715     102 -64.2124     103 -64.2160     104 -64.2385     105 -64.1982
     106 -64.5882     107 -64.2505     108 -64.2341     109 -64.2358     110 -64.2802
     111 -64.6915     112 -63.3883     113 -63.8955     114 -63.2863     115 -63.3488
     116 -63.7363     117 -63.3524     118 -63.2862     119 -63.2876     120 -63.3048
     121 -63.3315     122 -63.3916     123 -63.3893     124 -63.3415     125 -63.3030
     126 -63.4829     127 -63.4227     128 -64.3980     129 -64.2123     130 -64.1119
     131 -64.1422     132 -64.1641     133 -64.2439     134 -64.1191     135 -64.0912
     136 -64.1102     137 -64.0643     138 -64.4491     139 -64.1825     140 -64.1080
     141 -64.1100     142 -64.2107     143 -64.5914     144 -64.3229     145 -63.1048
     146 -63.0989     147 -63.0725     148 -63.1173     149 -63.4825     150 -63.0546
     151 -63.0688     152 -63.1027     153 -63.0343     154 -63.4241     155 -63.1001
     156 -63.0656     157 -63.0849     158 -63.1280     159 -64.1472     160 -64.1691
     161 -64.2654     162 -64.1716     163 -64.1922     164 -64.2288     165 -64.1386
     166 -64.1446     167 -64.1503     168 -64.2054     169 -64.1727     170 -64.1699
     171 -64.1073     172 -64.2183     173 -64.2216     174 -64.1357     175 -64.2029
     176 -63.0912     177 -63.0219     178 -64.3859     179 -63.1175     180 -63.0472
     181 -63.0576     182 -63.1107     183 -64.5953     184 -63.4135     185 -63.1150
     186 -63.0770     187 -63.0514     188 -63.1186     189 -63.3801     190 -63.0422
     191 -63.0714     192 -64.2373     193 -64.2032     194 -64.3302     195 -64.2724
     196 -64.2101     197 -64.2146     198 -64.2537     199 -64.3266     200 -64.3085
     201 -64.3837     202 -64.1750     203 -64.2017     204 -64.3809     205 -64.2925
     206 -64.1902     207 -64.1931     208 -42.7441



 E-fermi :  -1.3356     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.2871199090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8322      1.00000
      2     -23.7634      1.00000
      3     -23.7140      1.00000
      4     -23.6916      1.00000
      5     -23.6020      1.00000
      6     -23.5965      1.00000
      7     -23.5466      1.00000
      8     -23.5427      1.00000
      9     -23.4772      1.00000
     10     -23.3848      1.00000
     11     -23.3387      1.00000
     12     -23.2846      1.00000
     13     -23.2753      1.00000
     14     -23.2551      1.00000
     15     -23.2370      1.00000
     16     -23.2176      1.00000
     17     -23.0497      1.00000
     18     -23.0285      1.00000
     19     -23.0211      1.00000
     20     -22.9987      1.00000
     21     -22.9880      1.00000
     22     -22.9749      1.00000
     23     -22.9689      1.00000
     24     -22.9544      1.00000
     25     -22.9490      1.00000
     26     -22.9386      1.00000
     27     -22.9232      1.00000
     28     -22.9189      1.00000
     29     -22.7061      1.00000
     30     -22.6259      1.00000
     31     -22.5746      1.00000
     32     -22.5435      1.00000
     33     -22.4511      1.00000
     34     -22.4039      1.00000
     35     -22.3776      1.00000
     36     -22.3451      1.00000
     37     -22.3392      1.00000
     38     -22.3321      1.00000
     39     -22.3156      1.00000
     40     -22.3118      1.00000
     41     -22.2940      1.00000
     42     -22.2838      1.00000
     43     -22.2661      1.00000
     44     -22.2520      1.00000
     45     -22.1471      1.00000
     46     -21.9839      1.00000
     47     -21.9525      1.00000
     48     -21.9035      1.00000
     49     -21.8664      1.00000
     50     -21.8611      1.00000
     51     -21.8573      1.00000
     52     -21.8527      1.00000
     53     -21.8273      1.00000
     54     -21.8220      1.00000
     55     -21.8207      1.00000
     56     -21.8134      1.00000
     57     -21.8110      1.00000
     58     -21.7906      1.00000
     59     -21.7871      1.00000
     60     -21.7849      1.00000
     61     -21.7796      1.00000
     62     -21.7748      1.00000
     63     -21.7615      1.00000
     64     -21.7544      1.00000
     65     -21.7399      1.00000
     66     -21.7324      1.00000
     67     -21.7228      1.00000
     68     -21.6074      1.00000
     69     -21.5923      1.00000
     70     -21.5364      1.00000
     71     -21.5009      1.00000
     72     -21.4866      1.00000
     73     -21.4600      1.00000
     74     -21.4447      1.00000
     75     -21.4164      1.00000
     76     -21.4005      1.00000
     77     -21.3890      1.00000
     78     -21.3801      1.00000
     79     -21.3583      1.00000
     80     -21.3538      1.00000
     81     -21.3350      1.00000
     82     -21.3126      1.00000
     83     -21.2946      1.00000
     84     -21.2782      1.00000
     85     -21.2735      1.00000
     86     -21.2571      1.00000
     87     -21.2534      1.00000
     88     -21.1588      1.00000
     89     -21.1468      1.00000
     90     -21.0899      1.00000
     91     -21.0758      1.00000
     92     -21.0638      1.00000
     93     -21.0545      1.00000
     94     -21.0385      1.00000
     95     -21.0337      1.00000
     96     -21.0146      1.00000
     97     -21.0029      1.00000
     98     -20.9912      1.00000
     99     -20.9832      1.00000
    100     -20.9747      1.00000
    101     -20.9678      1.00000
    102     -20.9656      1.00000
    103     -20.9534      1.00000
    104     -20.9467      1.00000
    105     -20.9380      1.00000
    106     -20.9045      1.00000
    107     -20.9031      1.00000
    108     -20.9013      1.00000
    109     -20.8985      1.00000
    110     -20.8857      1.00000
    111     -20.8753      1.00000
    112     -20.8671      1.00000
    113     -20.8623      1.00000
    114     -20.8597      1.00000
    115     -20.8224      1.00000
    116     -20.8105      1.00000
    117     -20.7332      1.00000
    118     -20.7279      1.00000
    119     -20.6859      1.00000
    120     -20.6640      1.00000
    121     -20.6442      1.00000
    122     -20.6384      1.00000
    123     -20.5433      1.00000
    124     -20.5418      1.00000
    125     -20.5105      1.00000
    126     -20.4907      1.00000
    127     -20.4719      1.00000
    128     -20.4631      1.00000
    129     -13.5653      1.00000
    130     -13.5637      1.00000
    131     -13.5518      1.00000
    132     -13.5444      1.00000
    133     -13.5370      1.00000
    134     -13.5364      1.00000
    135     -13.5299      1.00000
    136     -13.5233      1.00000
    137     -13.5142      1.00000
    138     -13.5115      1.00000
    139     -13.5064      1.00000
    140     -13.5016      1.00000
    141     -13.4975      1.00000
    142     -13.4901      1.00000
    143     -13.4854      1.00000
    144     -13.4831      1.00000
    145     -13.4770      1.00000
    146     -13.4660      1.00000
    147     -13.4630      1.00000
    148     -13.4619      1.00000
    149     -13.4541      1.00000
    150     -13.4484      1.00000
    151     -13.4384      1.00000
    152     -13.4353      1.00000
    153     -13.4352      1.00000
    154     -13.4290      1.00000
    155     -13.4274      1.00000
    156     -13.4181      1.00000
    157     -13.4093      1.00000
    158     -13.4078      1.00000
    159     -13.3996      1.00000
    160     -13.3932      1.00000
    161     -13.3847      1.00000
    162     -13.3831      1.00000
    163     -13.3796      1.00000
    164     -13.3756      1.00000
    165     -13.3745      1.00000
    166     -13.3712      1.00000
    167     -13.3621      1.00000
    168     -13.3583      1.00000
    169     -13.3562      1.00000
    170     -13.3441      1.00000
    171     -13.3399      1.00000
    172     -13.3362      1.00000
    173     -13.3254      1.00000
    174     -13.3072      1.00000
    175     -13.2956      1.00000
    176     -13.2867      1.00000
    177     -11.5799      1.00000
    178     -11.4758      1.00000
    179     -11.3944      1.00000
    180     -11.3710      1.00000
    181     -10.9668      1.00000
    182     -10.9570      1.00000
    183     -10.8627      1.00000
    184     -10.8443      1.00000
    185     -10.8227      1.00000
    186     -10.8080      1.00000
    187     -10.7505      1.00000
    188     -10.7208      1.00000
    189     -10.6731      1.00000
    190     -10.6052      1.00000
    191     -10.5646      1.00000
    192     -10.5187      1.00000
    193     -10.2175      1.00000
    194     -10.1537      1.00000
    195     -10.1281      1.00000
    196     -10.0949      1.00000
    197     -10.0415      1.00000
    198     -10.0038      1.00000
    199      -9.9704      1.00000
    200      -9.9625      1.00000
    201      -9.9321      1.00000
    202      -9.8307      1.00000
    203      -9.8035      1.00000
    204      -9.7688      1.00000
    205      -9.5694      1.00000
    206      -9.4898      1.00000
    207      -9.3300      1.00000
    208      -9.2675      1.00000
    209      -9.0792      1.00000
    210      -9.0653      1.00000
    211      -9.0422      1.00000
    212      -8.9439      1.00000
    213      -8.8950      1.00000
    214      -8.8475      1.00000
    215      -8.8286      1.00000
    216      -8.8088      1.00000
    217      -8.8069      1.00000
    218      -8.7771      1.00000
    219      -8.7607      1.00000
    220      -8.7449      1.00000
    221      -8.6420      1.00000
    222      -8.5761      1.00000
    223      -8.4733      1.00000
    224      -8.4008      1.00000
    225      -8.3561      1.00000
    226      -8.2019      1.00000
    227      -8.1863      1.00000
    228      -8.1500      1.00000
    229      -8.0638      1.00000
    230      -8.0468      1.00000
    231      -7.9905      1.00000
    232      -7.9876      1.00000
    233      -7.9702      1.00000
    234      -7.9459      1.00000
    235      -7.9093      1.00000
    236      -7.8945      1.00000
    237      -7.8863      1.00000
    238      -7.8573      1.00000
    239      -7.8378      1.00000
    240      -7.8140      1.00000
    241      -7.8067      1.00000
    242      -7.7853      1.00000
    243      -7.7678      1.00000
    244      -7.7179      1.00000
    245      -7.7125      1.00000
    246      -7.6888      1.00000
    247      -7.6583      1.00000
    248      -7.6373      1.00000
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    250      -7.5537      1.00000
    251      -7.5409      1.00000
    252      -7.5246      1.00000
    253      -7.5182      1.00000
    254      -7.4655      1.00000
    255      -7.4399      1.00000
    256      -7.4042      1.00000
    257      -7.4014      1.00000
    258      -7.3944      1.00000
    259      -7.3359      1.00000
    260      -7.3321      1.00000
    261      -7.2812      1.00000
    262      -7.2141      1.00000
    263      -6.9031      1.00000
    264      -6.8604      1.00000
    265      -6.8412      1.00000
    266      -6.8067      1.00000
    267      -6.7777      1.00000
    268      -6.7757      1.00000
    269      -6.7417      1.00000
    270      -6.7374      1.00000
    271      -6.7011      1.00000
    272      -6.6990      1.00000
    273      -6.6718      1.00000
    274      -6.6474      1.00000
    275      -6.6377      1.00000
    276      -6.6008      1.00000
    277      -6.5954      1.00000
    278      -6.5641      1.00000
    279      -6.5478      1.00000
    280      -6.5421      1.00000
    281      -6.5233      1.00000
    282      -6.4835      1.00000
    283      -6.4636      1.00000
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    287      -6.3837      1.00000
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    289      -6.3571      1.00000
    290      -6.3143      1.00000
    291      -6.2844      1.00000
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    293      -6.2469      1.00000
    294      -6.2150      1.00000
    295      -6.1994      1.00000
    296      -6.1897      1.00000
    297      -6.1784      1.00000
    298      -6.1661      1.00000
    299      -6.1356      1.00000
    300      -6.1245      1.00000
    301      -6.1109      1.00000
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    307      -5.9928      1.00000
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    314      -5.7388      1.00000
    315      -5.7349      1.00000
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    700      11.1720      0.00000
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    731      11.8081      0.00000
    732      11.8102      0.00000
    733      11.8357      0.00000
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    736      11.8557      0.00000
    737      11.8733      0.00000
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    750      12.0520      0.00000
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    765      12.2935      0.00000
    766      12.3170      0.00000
    767      12.3639      0.00000
    768      12.4534      0.00000
 Fermi energy:        -1.3355731305

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7946      1.00000
      2     -23.7610      1.00000
      3     -23.7159      1.00000
      4     -23.6854      1.00000
      5     -23.5952      1.00000
      6     -23.5944      1.00000
      7     -23.5458      1.00000
      8     -23.5391      1.00000
      9     -23.4282      1.00000
     10     -23.3934      1.00000
     11     -23.3433      1.00000
     12     -23.2802      1.00000
     13     -23.2690      1.00000
     14     -23.2516      1.00000
     15     -23.2329      1.00000
     16     -23.2138      1.00000
     17     -23.0400      1.00000
     18     -23.0223      1.00000
     19     -23.0130      1.00000
     20     -23.0034      1.00000
     21     -22.9881      1.00000
     22     -22.9696      1.00000
     23     -22.9612      1.00000
     24     -22.9523      1.00000
     25     -22.9503      1.00000
     26     -22.9355      1.00000
     27     -22.9201      1.00000
     28     -22.9139      1.00000
     29     -22.6430      1.00000
     30     -22.6216      1.00000
     31     -22.5748      1.00000
     32     -22.5379      1.00000
     33     -22.4331      1.00000
     34     -22.3892      1.00000
     35     -22.3661      1.00000
     36     -22.3418      1.00000
     37     -22.3347      1.00000
     38     -22.3287      1.00000
     39     -22.3143      1.00000
     40     -22.3073      1.00000
     41     -22.2964      1.00000
     42     -22.2816      1.00000
     43     -22.2661      1.00000
     44     -22.2426      1.00000
     45     -21.9753      1.00000
     46     -21.9591      1.00000
     47     -21.9101      1.00000
     48     -21.8698      1.00000
     49     -21.8662      1.00000
     50     -21.8526      1.00000
     51     -21.8443      1.00000
     52     -21.8272      1.00000
     53     -21.8209      1.00000
     54     -21.8194      1.00000
     55     -21.8142      1.00000
     56     -21.8123      1.00000
     57     -21.7899      1.00000
     58     -21.7868      1.00000
     59     -21.7843      1.00000
     60     -21.7787      1.00000
     61     -21.7633      1.00000
     62     -21.7562      1.00000
     63     -21.7496      1.00000
     64     -21.7398      1.00000
     65     -21.7324      1.00000
     66     -21.7228      1.00000
     67     -21.6257      1.00000
     68     -21.5831      1.00000
     69     -21.5532      1.00000
     70     -21.4984      1.00000
     71     -21.4731      1.00000
     72     -21.4506      1.00000
     73     -21.4300      1.00000
     74     -21.4020      1.00000
     75     -21.3855      1.00000
     76     -21.3675      1.00000
     77     -21.3601      1.00000
     78     -21.3373      1.00000
     79     -21.3130      1.00000
     80     -21.2779      1.00000
     81     -21.2750      1.00000
     82     -21.2702      1.00000
     83     -21.2521      1.00000
     84     -21.2391      1.00000
     85     -21.1934      1.00000
     86     -21.1764      1.00000
     87     -21.1535      1.00000
     88     -21.1344      1.00000
     89     -21.1029      1.00000
     90     -21.0790      1.00000
     91     -21.0669      1.00000
     92     -21.0606      1.00000
     93     -21.0495      1.00000
     94     -21.0375      1.00000
     95     -21.0149      1.00000
     96     -21.0047      1.00000
     97     -21.0005      1.00000
     98     -20.9875      1.00000
     99     -20.9808      1.00000
    100     -20.9727      1.00000
    101     -20.9670      1.00000
    102     -20.9591      1.00000
    103     -20.9493      1.00000
    104     -20.9462      1.00000
    105     -20.9180      1.00000
    106     -20.9029      1.00000
    107     -20.9020      1.00000
    108     -20.8964      1.00000
    109     -20.8853      1.00000
    110     -20.8757      1.00000
    111     -20.8668      1.00000
    112     -20.8622      1.00000
    113     -20.8597      1.00000
    114     -20.8486      1.00000
    115     -20.8221      1.00000
    116     -20.8104      1.00000
    117     -20.7328      1.00000
    118     -20.7278      1.00000
    119     -20.6846      1.00000
    120     -20.6641      1.00000
    121     -20.6442      1.00000
    122     -20.6384      1.00000
    123     -20.5430      1.00000
    124     -20.5417      1.00000
    125     -20.5092      1.00000
    126     -20.4909      1.00000
    127     -20.4719      1.00000
    128     -20.4631      1.00000
    129     -13.5654      1.00000
    130     -13.5641      1.00000
    131     -13.5518      1.00000
    132     -13.5444      1.00000
    133     -13.5371      1.00000
    134     -13.5365      1.00000
    135     -13.5299      1.00000
    136     -13.5233      1.00000
    137     -13.5142      1.00000
    138     -13.5111      1.00000
    139     -13.5064      1.00000
    140     -13.5019      1.00000
    141     -13.4976      1.00000
    142     -13.4901      1.00000
    143     -13.4857      1.00000
    144     -13.4825      1.00000
    145     -13.4772      1.00000
    146     -13.4660      1.00000
    147     -13.4630      1.00000
    148     -13.4619      1.00000
    149     -13.4541      1.00000
    150     -13.4484      1.00000
    151     -13.4381      1.00000
    152     -13.4353      1.00000
    153     -13.4352      1.00000
    154     -13.4290      1.00000
    155     -13.4274      1.00000
    156     -13.4181      1.00000
    157     -13.4092      1.00000
    158     -13.4078      1.00000
    159     -13.3996      1.00000
    160     -13.3932      1.00000
    161     -13.3846      1.00000
    162     -13.3831      1.00000
    163     -13.3796      1.00000
    164     -13.3756      1.00000
    165     -13.3744      1.00000
    166     -13.3712      1.00000
    167     -13.3621      1.00000
    168     -13.3583      1.00000
    169     -13.3562      1.00000
    170     -13.3441      1.00000
    171     -13.3398      1.00000
    172     -13.3362      1.00000
    173     -13.3254      1.00000
    174     -13.3072      1.00000
    175     -13.2955      1.00000
    176     -13.2867      1.00000
    177     -11.5731      1.00000
    178     -11.4629      1.00000
    179     -11.3768      1.00000
    180     -11.3417      1.00000
    181     -10.9588      1.00000
    182     -10.9447      1.00000
    183     -10.8340      1.00000
    184     -10.8144      1.00000
    185     -10.8086      1.00000
    186     -10.7780      1.00000
    187     -10.7111      1.00000
    188     -10.7018      1.00000
    189     -10.6520      1.00000
    190     -10.5925      1.00000
    191     -10.5439      1.00000
    192     -10.4895      1.00000
    193     -10.1687      1.00000
    194     -10.1161      1.00000
    195     -10.0984      1.00000
    196     -10.0494      1.00000
    197     -10.0343      1.00000
    198      -9.9971      1.00000
    199      -9.9504      1.00000
    200      -9.9077      1.00000
    201      -9.8339      1.00000
    202      -9.8123      1.00000
    203      -9.7698      1.00000
    204      -9.7649      1.00000
    205      -9.2594      1.00000
    206      -9.0577      1.00000
    207      -9.0010      1.00000
    208      -8.9610      1.00000
    209      -8.9179      1.00000
    210      -8.8869      1.00000
    211      -8.8243      1.00000
    212      -8.8173      1.00000
    213      -8.7915      1.00000
    214      -8.7751      1.00000
    215      -8.7602      1.00000
    216      -8.6648      1.00000
    217      -8.6156      1.00000
    218      -8.4777      1.00000
    219      -8.4150      1.00000
    220      -8.3725      1.00000
    221      -8.2174      1.00000
    222      -8.1910      1.00000
    223      -8.1384      1.00000
    224      -8.0884      1.00000
    225      -8.0428      1.00000
    226      -8.0057      1.00000
    227      -7.9885      1.00000
    228      -7.9721      1.00000
    229      -7.9576      1.00000
    230      -7.9102      1.00000
    231      -7.8963      1.00000
    232      -7.8845      1.00000
    233      -7.8545      1.00000
    234      -7.8372      1.00000
    235      -7.8145      1.00000
    236      -7.8107      1.00000
    237      -7.7857      1.00000
    238      -7.7710      1.00000
    239      -7.7228      1.00000
    240      -7.7099      1.00000
    241      -7.6887      1.00000
    242      -7.6809      1.00000
    243      -7.6303      1.00000
    244      -7.5870      1.00000
    245      -7.5575      1.00000
    246      -7.5507      1.00000
    247      -7.5235      1.00000
    248      -7.5010      1.00000
    249      -7.4686      1.00000
    250      -7.4490      1.00000
    251      -7.4071      1.00000
    252      -7.3981      1.00000
    253      -7.3562      1.00000
    254      -7.3459      1.00000
    255      -7.3313      1.00000
    256      -7.2665      1.00000
    257      -7.1406      1.00000
    258      -7.0193      1.00000
    259      -6.8791      1.00000
    260      -6.8550      1.00000
    261      -6.8089      1.00000
    262      -6.7930      1.00000
    263      -6.7829      1.00000
    264      -6.7718      1.00000
    265      -6.7649      1.00000
    266      -6.7389      1.00000
    267      -6.7196      1.00000
    268      -6.6968      1.00000
    269      -6.6836      1.00000
    270      -6.6643      1.00000
    271      -6.6486      1.00000
    272      -6.6185      1.00000
    273      -6.5923      1.00000
    274      -6.5795      1.00000
    275      -6.5501      1.00000
    276      -6.5457      1.00000
    277      -6.5406      1.00000
    278      -6.5066      1.00000
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    280      -6.4634      1.00000
    281      -6.4498      1.00000
    282      -6.4261      1.00000
    283      -6.3935      1.00000
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    285      -6.3706      1.00000
    286      -6.3619      1.00000
    287      -6.3559      1.00000
    288      -6.2970      1.00000
    289      -6.2731      1.00000
    290      -6.2483      1.00000
    291      -6.2252      1.00000
    292      -6.2113      1.00000
    293      -6.1923      1.00000
    294      -6.1596      1.00000
    295      -6.1486      1.00000
    296      -6.1347      1.00000
    297      -6.1216      1.00000
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    299      -6.0627      1.00000
    300      -6.0489      1.00000
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    304      -5.9800      1.00000
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    307      -5.8535      1.00000
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    310      -5.7537      1.00000
    311      -5.7309      1.00000
    312      -5.6958      1.00000
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    314      -5.5663      1.00000
    315      -5.5062      1.00000
    316      -5.4942      1.00000
    317      -5.4559      1.00000
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    320      -5.3717      1.00000
    321      -5.3623      1.00000
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    336      -5.0173      1.00000
    337      -4.9827      1.00000
    338      -4.9774      1.00000
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    344      -4.8955      1.00000
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    768      12.4249      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.324  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.324  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.745   0.050  -0.146  -0.757  -0.056   0.134   0.000   0.002   0.011  -0.005   0.024  -0.005   0.001
  0.050   2.595  -0.014  -0.056  -0.618   0.010  -0.069   0.001  -0.005   0.025  -0.017   0.000  -0.008
 -0.146  -0.014   2.510   0.134   0.010  -0.536   0.039  -0.001  -0.017  -0.004  -0.012  -0.026   0.009
 -0.757  -0.056   0.134   0.779   0.063  -0.120   0.003  -0.000  -0.009   0.002  -0.021   0.004  -0.000
 -0.056  -0.618   0.010   0.063   0.653  -0.006   0.077   0.004   0.004  -0.024   0.014   0.001   0.007
  0.134   0.010  -0.536  -0.120  -0.006   0.575  -0.043  -0.002   0.014   0.004   0.010   0.020  -0.006
  0.000  -0.069   0.039   0.003   0.077  -0.043   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001  -0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.011  -0.005  -0.017  -0.009   0.004   0.014  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.005   0.025  -0.004   0.002  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.024  -0.017  -0.012  -0.021   0.014   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.001   0.020  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.001  -0.008   0.009  -0.000   0.007  -0.006  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.005   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.005   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.033   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.894
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.025   0.000   1.689
   44        0.666   1.030   0.000   1.697
   45        0.664   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.030   0.000   1.697
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.031   0.000   1.700
   65        0.668   1.028   0.000   1.696
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.667   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.027   0.000   1.695
   79        0.668   1.035   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.642   0.000   5.204
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.700   0.000   5.257
   95        1.557   3.699   0.000   5.256
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.730   0.000   5.288
  102        1.557   3.729   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.701   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.705   0.000   5.262
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.299
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.589   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.688   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.723   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.605   0.000   5.175
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.693   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.297
  202        1.559   3.733   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.735   0.000   5.294
  205        1.561   3.737   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.462   0.711   5.775   6.949
--------------------------------------------------
tot        238.813 628.506   6.276 873.595



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.030   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.026   0.000   0.027
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.129   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.225   0.000   0.229
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.013   0.000   0.013
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.085   4.166
--------------------------------------------------
tot          0.061   0.660   4.084   4.805

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    159.2552: real time    160.5141
    FORNL :  cpu time      0.6633: real time      0.6675
    STRESS:  cpu time      2.1046: real time      2.1170
    FORCOR:  cpu time      0.2122: real time      0.2133
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14521.73358-13332.60413-14536.50053   329.17788  -217.26053   891.65870
  Hartree  8695.87671  9750.36620  8664.69304   206.10971  -167.95008   708.81540
  E(xc)   -3261.05769 -3256.98310 -3259.90714    -0.99609    -0.06487     0.28477
  Local  -10019.41168-12237.59182 -9948.43362  -530.36589   389.96248 -1596.94345
  n-local  -530.37621  -581.85261  -550.68577    13.14898     0.20579    -3.24937
  augment   651.93291   657.56427   653.61652    -3.86293     0.19548    -0.84735
  Kinetic 19621.22422 19629.11554 19621.61284   -11.02655     7.06957    -1.32805
  Fock    -3082.90463 -3078.45282 -3082.23214     0.37423    -1.34295     0.93286
  -------------------------------------------------------------------------------------
  Total     -49.22957   -53.21809   -40.61643     2.55934    10.81490    -0.67649
  in kB     -26.02476   -28.13325   -21.47150     1.35297     5.71720    -0.35762
  external pressure =      -25.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.342E+01 -.174E+02 0.314E+02   -.377E+01 0.177E+02 -.308E+02   0.258E+00 -.143E+00 -.462E+00
   0.242E+01 -.629E+01 0.197E+02   -.279E+01 0.604E+01 -.192E+02   0.265E+00 0.186E+00 -.371E+00
   -.504E+01 0.130E+02 0.303E+02   0.508E+01 -.137E+02 -.299E+02   0.960E-02 0.491E+00 -.292E+00
   0.129E+01 -.891E+01 0.297E+02   -.180E+01 0.844E+01 -.292E+02   0.337E+00 0.327E+00 -.384E+00
   0.502E+01 -.649E+01 0.305E+02   -.530E+01 0.629E+01 -.299E+02   0.208E+00 0.155E+00 -.453E+00
   0.480E+01 -.257E+00 0.246E+02   -.510E+01 0.310E+00 -.240E+02   0.224E+00 -.725E-02 -.406E+00
   0.493E+01 -.391E+01 0.277E+02   -.546E+01 0.352E+01 -.272E+02   0.366E+00 0.269E+00 -.371E+00
   0.105E+02 -.107E+02 0.261E+02   -.104E+02 0.998E+01 -.257E+02   -.557E-01 0.497E+00 -.333E+00
   -.285E+00 0.206E+01 -.215E+02   0.526E+00 -.173E+01 0.212E+02   -.181E+00 -.250E+00 0.268E+00
   -.527E+00 0.766E+01 -.281E+02   0.787E+00 -.736E+01 0.277E+02   -.191E+00 -.221E+00 0.339E+00
   -.394E+01 0.874E+01 -.263E+02   0.424E+01 -.869E+01 0.256E+02   -.210E+00 -.556E-01 0.516E+00
   -.320E+01 0.576E+01 -.265E+02   0.352E+01 -.552E+01 0.260E+02   -.233E+00 -.187E+00 0.403E+00
   -.798E+01 0.153E+01 -.224E+02   0.836E+01 -.118E+01 0.220E+02   -.269E+00 -.253E+00 0.325E+00
   -.161E+02 0.142E+02 -.509E+02   0.163E+02 -.137E+02 0.506E+02   -.159E+00 -.337E+00 0.275E+00
   -.366E+01 0.817E+01 -.268E+02   0.399E+01 -.792E+01 0.262E+02   -.250E+00 -.194E+00 0.406E+00
   -.416E+01 -.441E+01 -.306E+02   0.454E+01 0.413E+01 0.299E+02   -.267E+00 0.142E+00 0.525E+00
   -.138E+02 -.462E+01 -.613E+01   0.129E+02 0.427E+01 0.523E+01   0.991E+00 0.385E+00 0.950E+00
   -.117E+02 -.726E+01 -.623E+01   0.110E+02 0.658E+01 0.535E+01   0.734E+00 0.749E+00 0.917E+00
   -.120E+02 -.728E+01 -.609E+01   0.112E+02 0.654E+01 0.530E+01   0.781E+00 0.806E+00 0.811E+00
   -.109E+02 -.820E+01 -.499E+01   0.104E+02 0.750E+01 0.427E+01   0.539E+00 0.758E+00 0.745E+00
   -.112E+02 -.509E+01 -.692E+01   0.113E+02 0.568E+01 0.661E+01   0.338E-02 -.587E+00 0.319E+00
   -.117E+02 -.603E+01 -.510E+01   0.109E+02 0.537E+01 0.432E+01   0.767E+00 0.715E+00 0.805E+00
   -.118E+02 -.676E+01 -.541E+01   0.110E+02 0.612E+01 0.468E+01   0.784E+00 0.692E+00 0.748E+00
   0.124E+02 0.780E+01 0.641E+01   -.117E+02 -.713E+01 -.557E+01   -.781E+00 -.732E+00 -.883E+00
   0.129E+02 0.525E+01 0.554E+01   -.121E+02 -.466E+01 -.475E+01   -.766E+00 -.644E+00 -.820E+00
   0.148E+02 0.682E+01 0.925E+01   -.142E+02 -.617E+01 -.903E+01   -.616E+00 -.721E+00 -.234E+00
   0.129E+02 0.875E+01 0.526E+01   -.122E+02 -.810E+01 -.439E+01   -.728E+00 -.704E+00 -.903E+00
   0.117E+02 0.710E+01 0.484E+01   -.109E+02 -.640E+01 -.408E+01   -.830E+00 -.766E+00 -.792E+00
   0.960E+01 0.166E+01 0.234E+01   -.884E+01 -.103E+01 -.152E+01   -.802E+00 -.689E+00 -.849E+00
   0.120E+02 0.726E+01 0.731E+01   -.111E+02 -.656E+01 -.644E+01   -.866E+00 -.752E+00 -.893E+00
   0.127E+02 0.117E+02 0.191E+01   -.119E+02 -.101E+02 -.207E+01   -.869E+00 -.166E+01 0.167E+00
   -.188E+02 -.129E+02 -.181E+02   0.210E+02 0.133E+02 0.176E+02   -.213E+01 -.399E+00 0.465E+00
   -.157E+02 -.182E+02 -.219E+02   0.179E+02 0.187E+02 0.213E+02   -.214E+01 -.547E+00 0.647E+00
   -.228E+02 -.116E+02 -.113E+02   0.252E+02 0.114E+02 0.105E+02   -.231E+01 0.145E+00 0.743E+00
   -.190E+02 -.553E+01 -.225E+02   0.209E+02 0.552E+01 0.221E+02   -.183E+01 0.114E-01 0.424E+00
   -.184E+02 -.105E+02 -.188E+02   0.206E+02 0.111E+02 0.181E+02   -.217E+01 -.530E+00 0.689E+00
   -.189E+02 -.140E+02 -.175E+02   0.212E+02 0.144E+02 0.171E+02   -.224E+01 -.428E+00 0.488E+00
   -.171E+02 -.116E+02 -.154E+02   0.192E+02 0.119E+02 0.151E+02   -.212E+01 -.287E+00 0.334E+00
   -.186E+02 -.103E+02 -.183E+02   0.209E+02 0.105E+02 0.176E+02   -.228E+01 -.158E+00 0.627E+00
   0.284E+02 0.109E+02 0.181E+02   -.313E+02 -.108E+02 -.175E+02   0.276E+01 -.367E-01 -.597E+00
   0.208E+02 0.115E+02 0.179E+02   -.224E+02 -.116E+02 -.175E+02   0.156E+01 0.126E+00 -.442E+00
   0.191E+02 0.136E+02 0.187E+02   -.213E+02 -.141E+02 -.182E+02   0.218E+01 0.445E+00 -.583E+00
   0.189E+02 0.124E+02 0.183E+02   -.210E+02 -.128E+02 -.179E+02   0.203E+01 0.382E+00 -.449E+00
   -.336E+00 0.991E+01 0.187E+02   -.120E+01 -.103E+02 -.180E+02   0.151E+01 0.368E+00 -.712E+00
   0.191E+02 0.115E+02 0.174E+02   -.217E+02 -.112E+02 -.164E+02   0.257E+01 -.269E+00 -.921E+00
   0.182E+02 0.111E+02 0.186E+02   -.202E+02 -.114E+02 -.180E+02   0.207E+01 0.310E+00 -.631E+00
   0.183E+02 0.112E+02 0.172E+02   -.206E+02 -.118E+02 -.165E+02   0.220E+01 0.565E+00 -.658E+00
   -.717E+01 0.614E+01 -.236E+02   0.966E+01 -.558E+01 0.207E+02   -.246E+01 -.548E+00 0.288E+01
   0.505E+01 0.478E+01 -.387E+02   -.312E+01 -.488E+01 0.370E+02   -.190E+01 0.889E-01 0.170E+01
   -.997E+01 0.123E+02 -.222E+02   0.122E+02 -.122E+02 0.196E+02   -.223E+01 -.581E-01 0.258E+01
   -.902E+01 0.914E+01 -.268E+02   0.113E+02 -.921E+01 0.241E+02   -.222E+01 0.403E-01 0.265E+01
   -.945E+01 0.670E+01 -.254E+02   0.111E+02 -.657E+01 0.235E+02   -.165E+01 -.159E+00 0.188E+01
   -.128E+02 0.721E+01 -.290E+02   0.150E+02 -.693E+01 0.261E+02   -.209E+01 -.275E+00 0.292E+01
   -.657E+01 0.104E+02 -.248E+02   0.896E+01 -.104E+02 0.221E+02   -.236E+01 -.730E-01 0.266E+01
   -.778E+01 0.101E+02 -.248E+02   0.101E+02 -.100E+02 0.222E+02   -.234E+01 -.126E+00 0.259E+01
   0.132E+02 -.142E+02 0.261E+02   -.156E+02 0.142E+02 -.235E+02   0.239E+01 0.254E-01 -.256E+01
   0.896E+01 -.923E+01 0.233E+02   -.113E+02 0.926E+01 -.208E+02   0.232E+01 -.208E-01 -.249E+01
   0.101E+02 -.305E+01 0.258E+02   -.126E+02 0.226E+01 -.227E+02   0.243E+01 0.780E+00 -.307E+01
   0.646E+01 -.909E+01 0.276E+02   -.890E+01 0.877E+01 -.253E+02   0.240E+01 0.311E+00 -.228E+01
   0.163E+01 -.170E+02 0.246E+02   -.393E+01 0.170E+02 -.220E+02   0.226E+01 0.738E-01 -.254E+01
   0.730E+01 -.895E+01 0.232E+02   -.969E+01 0.904E+01 -.204E+02   0.235E+01 -.869E-01 -.271E+01
   0.678E+01 -.656E+01 0.256E+02   -.877E+01 0.631E+01 -.232E+02   0.197E+01 0.247E+00 -.233E+01
   0.782E+01 -.976E+01 0.273E+02   -.101E+02 0.886E+01 -.239E+02   0.226E+01 0.906E+00 -.334E+01
   0.203E+01 -.251E+02 0.611E+01   -.532E+01 0.235E+02 -.609E+01   0.324E+01 0.159E+01 -.248E-01
   0.114E+01 -.101E+02 -.163E+02   -.454E+01 0.809E+01 0.185E+02   0.334E+01 0.195E+01 -.223E+01
   0.286E+00 -.135E+02 -.115E+02   -.353E+01 0.116E+02 0.133E+02   0.321E+01 0.185E+01 -.184E+01
   0.155E+01 -.179E+02 -.135E+02   -.489E+01 0.159E+02 0.154E+02   0.330E+01 0.203E+01 -.191E+01
   0.697E+00 -.189E+02 -.119E+02   -.392E+01 0.168E+02 0.139E+02   0.317E+01 0.206E+01 -.196E+01
   0.180E+00 -.170E+02 -.136E+02   -.306E+01 0.151E+02 0.151E+02   0.285E+01 0.182E+01 -.151E+01
   0.114E+01 -.148E+02 -.113E+02   -.451E+01 0.128E+02 0.133E+02   0.331E+01 0.191E+01 -.204E+01
   0.591E+00 -.173E+02 -.122E+02   -.380E+01 0.155E+02 0.142E+02   0.316E+01 0.184E+01 -.195E+01
   0.516E+00 0.146E+02 0.141E+02   0.267E+01 -.127E+02 -.160E+02   -.315E+01 -.186E+01 0.182E+01
   -.712E+00 0.159E+02 0.111E+02   0.392E+01 -.139E+02 -.130E+02   -.314E+01 -.200E+01 0.192E+01
   0.130E+02 0.276E+02 0.216E+02   -.116E+02 -.263E+02 -.243E+02   -.135E+01 -.128E+01 0.271E+01
   -.105E+01 0.161E+02 0.120E+02   0.435E+01 -.144E+02 -.141E+02   -.324E+01 -.167E+01 0.205E+01
   -.215E+01 0.147E+02 0.133E+02   0.550E+01 -.127E+02 -.153E+02   -.331E+01 -.198E+01 0.194E+01
   -.207E+01 0.152E+02 0.786E+01   0.537E+01 -.133E+02 -.983E+01   -.325E+01 -.190E+01 0.193E+01
   -.430E+01 0.205E+02 0.153E+02   0.756E+01 -.185E+02 -.172E+02   -.321E+01 -.200E+01 0.183E+01
   -.199E+00 0.186E+02 0.124E+02   0.159E+01 -.172E+02 -.141E+02   -.140E+01 -.140E+01 0.162E+01
   0.686E+02 0.665E+02 -.187E+02   -.816E+02 -.802E+02 0.251E+02   0.105E+02 0.111E+02 -.524E+01
   0.657E+02 0.664E+02 -.207E+02   -.769E+02 -.799E+02 0.272E+02   0.907E+01 0.110E+02 -.527E+01
   0.649E+02 0.666E+02 -.192E+02   -.777E+02 -.795E+02 0.258E+02   0.104E+02 0.105E+02 -.539E+01
   0.643E+02 0.651E+02 -.194E+02   -.769E+02 -.778E+02 0.260E+02   0.102E+02 0.103E+02 -.534E+01
   -.302E+02 0.940E+02 -.384E+02   0.170E+02 -.108E+03 0.449E+02   0.108E+02 0.113E+02 -.529E+01
   0.626E+02 0.665E+02 -.202E+02   -.755E+02 -.800E+02 0.268E+02   0.105E+02 0.110E+02 -.528E+01
   0.638E+02 0.611E+02 -.213E+02   -.765E+02 -.738E+02 0.281E+02   0.103E+02 0.103E+02 -.549E+01
   0.640E+02 0.641E+02 -.217E+02   -.769E+02 -.769E+02 0.282E+02   0.104E+02 0.104E+02 -.532E+01
   -.651E+02 -.650E+02 0.184E+02   0.780E+02 0.779E+02 -.250E+02   -.104E+02 -.104E+02 0.538E+01
   -.646E+02 -.732E+02 0.150E+02   0.775E+02 0.852E+02 -.216E+02   -.105E+02 -.976E+01 0.538E+01
   -.682E+02 -.648E+02 0.232E+02   0.810E+02 0.776E+02 -.294E+02   -.104E+02 -.105E+02 0.508E+01
   -.680E+02 -.506E+02 0.109E+02   0.798E+02 0.627E+02 -.173E+02   -.956E+01 -.986E+01 0.524E+01
   -.637E+02 -.610E+02 0.209E+02   0.765E+02 0.737E+02 -.274E+02   -.103E+02 -.103E+02 0.534E+01
   -.630E+02 -.687E+02 0.226E+02   0.756E+02 0.819E+02 -.295E+02   -.102E+02 -.108E+02 0.562E+01
   -.597E+02 -.685E+02 0.260E+02   0.719E+02 0.818E+02 -.329E+02   -.986E+01 -.108E+02 0.556E+01
   -.622E+02 -.636E+02 0.190E+02   0.750E+02 0.768E+02 -.255E+02   -.103E+02 -.107E+02 0.526E+01
   -.318E+02 -.580E+02 -.780E+02   0.394E+02 0.672E+02 0.935E+02   -.616E+01 -.743E+01 -.126E+02
   -.163E+02 -.453E+02 -.105E+03   0.219E+02 0.531E+02 0.123E+03   -.454E+01 -.625E+01 -.143E+02
   -.333E+02 -.419E+02 -.829E+02   0.406E+02 0.498E+02 0.990E+02   -.588E+01 -.644E+01 -.130E+02
   -.300E+02 -.509E+02 -.896E+02   0.368E+02 0.591E+02 0.106E+03   -.555E+01 -.664E+01 -.133E+02
   -.310E+02 -.503E+02 -.880E+02   0.384E+02 0.579E+02 0.104E+03   -.597E+01 -.613E+01 -.133E+02
   -.338E+02 -.461E+02 -.923E+02   0.413E+02 0.545E+02 0.108E+03   -.605E+01 -.683E+01 -.130E+02
   -.281E+02 -.448E+02 -.856E+02   0.352E+02 0.527E+02 0.102E+03   -.573E+01 -.638E+01 -.130E+02
   -.309E+02 -.470E+02 -.855E+02   0.383E+02 0.548E+02 0.101E+03   -.599E+01 -.634E+01 -.128E+02
   0.338E+02 0.434E+02 0.906E+02   -.407E+02 -.514E+02 -.107E+03   0.561E+01 0.653E+01 0.132E+02
   0.323E+02 0.469E+02 0.840E+02   -.396E+02 -.547E+02 -.100E+03   0.589E+01 0.631E+01 0.131E+02
   0.416E+02 0.608E+02 0.904E+02   -.489E+02 -.703E+02 -.105E+03   0.594E+01 0.771E+01 0.121E+02
   0.331E+02 0.462E+02 0.879E+02   -.410E+02 -.540E+02 -.104E+03   0.638E+01 0.629E+01 0.128E+02
   0.252E+02 0.398E+02 0.892E+02   -.323E+02 -.476E+02 -.105E+03   0.579E+01 0.633E+01 0.130E+02
   0.301E+02 0.471E+02 0.797E+02   -.375E+02 -.549E+02 -.959E+02   0.603E+01 0.631E+01 0.131E+02
   0.284E+02 0.511E+02 0.893E+02   -.359E+02 -.589E+02 -.105E+03   0.605E+01 0.633E+01 0.129E+02
   0.282E+02 0.486E+02 0.897E+02   -.345E+02 -.590E+02 -.105E+03   0.513E+01 0.836E+01 0.122E+02
   -.103E+03 -.448E+01 0.998E+01   0.121E+03 0.652E+01 -.124E+02   -.144E+02 -.168E+01 0.196E+01
   -.595E+02 -.119E+02 -.830E+02   0.784E+02 0.129E+02 0.811E+02   -.154E+02 -.775E+00 0.159E+01
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 -----------------------------------------------------------------------------------------------
   -.557E-01 -.811E+00 0.160E+01   0.330E-12 0.782E-13 -.457E-12   0.444E+00 0.306E+00 -.109E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59851      2.68643      4.97710         0.001011      0.073461      0.014874
      1.61265     -1.00219     11.87922        -0.005265      0.006139      0.011495
      1.83064     10.13663      4.96038         0.048773     -0.052260     -0.023689
     -0.19435      6.49891     11.87041        -0.050513     -0.024442      0.006425
     10.92808      2.64724      4.98354        -0.002699      0.006338      0.012454
      8.94768     -0.98540     11.85835         0.001166      0.039717     -0.005641
      9.12035     10.14034      4.98650        -0.033920     -0.017691      0.004388
      7.16343      6.49214     11.83904         0.073067     -0.060796     -0.005420
     -0.06396      1.23105      1.90248        -0.002774      0.002216      0.034761
     -2.03737     -2.43717      8.79505         0.000476      0.006115      0.006045
     -1.87328      8.71637      1.88109         0.007732     -0.023655     -0.017042
     -3.84976      5.08864      8.78342        -0.000050     -0.006714     -0.005152
      7.26685      1.22514      1.91438         0.011886      0.006915      0.009989
      5.29296     -2.41313      8.80064         0.003809      0.018271      0.044458
      5.46856      8.73732      1.89435         0.001118     -0.007724     -0.004556
      3.47456      5.05796      8.77470         0.016398     -0.074050     -0.029804
      1.85894     -5.25216     12.33885        -0.014603      0.002744      0.006452
      2.03401      5.94679      5.46884        -0.001445      0.002546      0.002419
      0.05444      2.29456     12.33862        -0.004193     -0.001269     -0.004276
     11.19054     -1.59495      5.45822        -0.009229      0.001827     -0.004235
      9.20078     -5.20437     12.34980         0.024786      0.013938      0.007551
      9.36091      5.93459      5.46099        -0.004100     -0.000767      0.000257
      7.38155      2.28205     12.34208        -0.004446     -0.000116     -0.005268
     -0.29760      5.45183      1.42043         0.008972      0.002787     -0.004483
     -2.27983      1.81292      8.29720         0.000828      0.000284      0.006925
     -2.12291     12.95998      1.39235        -0.009007     -0.005722     -0.014472
     -4.09296      9.29754      8.30166         0.010738      0.007105      0.003705
      7.02036      5.44492      1.42717        -0.000686     -0.002579     -0.002623
      5.04230      1.78645      8.30568         0.004162     -0.001552      0.007246
      5.22753     12.96394      1.41922         0.003347      0.003801      0.004533
      3.23193      9.35301      8.26577         0.008406      0.006727     -0.013690
      3.82975      5.40657      1.16704         0.017454     -0.015198     -0.012090
      1.83899      1.76474      8.06439         0.016330      0.009474      0.001740
      2.03136     12.90191      1.17201         0.010381     -0.025470     -0.019139
      0.02618      9.28780      8.03226        -0.000081      0.002802      0.026888
     11.15680      5.39649      1.17321        -0.024637     -0.000005     -0.002041
      9.18609      1.74610      8.06224        -0.018211      0.008010      0.009445
      9.34779     12.91486      1.16537        -0.028501     -0.007135      0.000919
      7.37005      9.24423      8.06037        -0.010878     -0.004852      0.009974
     -0.28414     -1.51033      5.71942        -0.028420      0.001000      0.010500
     -2.27041     -5.16731     12.56467         0.029015     -0.004031      0.003872
     -2.09828      5.98272      5.70579        -0.005389      0.004681      0.003806
     -4.07429      2.33868     12.58284         0.004974     -0.002150     -0.000260
      7.11666     -1.53237      5.71454        -0.000873      0.003551     -0.009059
      5.03912     -5.17206     12.59739        -0.018489      0.007867      0.007955
      5.22728      5.98574      5.71446         0.026979      0.000354     -0.005869
      3.24846      2.33842     12.58310         0.002549     -0.003533     -0.002854
      3.77545      2.43508      1.05020        -0.001071      0.001798      0.014793
      1.74668     -1.21838      8.03106         0.002216     -0.003561      0.000474
      1.97509      9.92732      1.07500         0.019187     -0.003597     -0.026639
     -0.02069      6.29899      7.95487        -0.012011     -0.018583      0.018121
     11.09884      2.40488      1.08471        -0.019797     -0.023725      0.002038
      9.17095     -1.23436      7.96694         0.001657      0.008483      0.008276
      9.30150      9.92668      1.07447        -0.000889     -0.002009     -0.007080
      7.31564      6.26845      7.95626        -0.016094     -0.016818      0.004767
     -0.23134      1.46528      5.80764        -0.008130      0.009858      0.016863
     -2.22386     -2.18478     12.67748         0.031521      0.007224     -0.023840
     -2.05715      8.95985      5.80242         0.007137      0.004612      0.000367
     -4.02464      5.31607     12.68102         0.001946     -0.006102     -0.016333
      7.08942      1.45166      5.81730        -0.001524      0.012218      0.006525
      5.09990     -2.19538     12.69090        -0.004518     -0.002606     -0.004217
      5.29438      8.97099      5.80059         0.011546     -0.009498     -0.030363
      3.29642      5.31471     12.68389        -0.004255      0.017196     -0.009317
      3.62591     -0.19028      2.67145         0.002891     -0.006318      0.000591
      1.63233     -3.85219      9.63149        -0.006685      0.010955      0.023777
      1.83165      7.32079      2.74346         0.018566      0.000415     -0.009155
     -0.15435      3.69476      9.62385         0.008325     -0.001730      0.010174
     10.95719     -0.20593      2.74568         0.002592     -0.000385      0.006026
      8.98196     -3.84984      9.60871         0.009081      0.022413     -0.024321
      9.15543      7.31662      2.74439        -0.011334     -0.003758     -0.013148
      7.17381      3.65808      9.62606        -0.004250     -0.003981     -0.010747
     -0.09172      4.07010      4.13827        -0.011734      0.008204      0.006035
     -2.07592      0.42481     11.01060         0.017922     -0.002964      0.017513
     -1.95322     11.55956      4.11027        -0.007369      0.016324     -0.001335
     -3.87928      7.92658     11.01571         0.009741     -0.003293      0.002297
      7.22519      4.06257      4.14556        -0.005048      0.001986     -0.011557
      5.24876      0.41226     11.02310         0.001411      0.005041     -0.000825
      5.48637     11.57390      4.12499        -0.003824     -0.009773     -0.008376
      3.40707      7.92729     11.02329        -0.017220      0.009156      0.024546
     -1.79637     -1.98030      5.84101         0.009059      0.012201      0.002784
     -3.79817     -5.62183     12.70183        -0.020943     -0.007510     -0.001367
     -3.62335      5.54111      5.84221         0.007314      0.003413     -0.001489
     -5.60061      1.89663     12.72112         0.000910     -0.002080      0.000426
      5.59941     -2.03080      5.86991         0.006191      0.020972      0.003808
      3.52545     -5.64351     12.72512        -0.011360      0.010261      0.010354
      3.69931      5.54848      5.85699        -0.018791     -0.006740     -0.001584
      1.72192      1.90150     12.71832         0.004722     -0.002792      0.001535
      5.35706      5.84423      1.03383        -0.014897     -0.007598      0.002088
      3.37374      2.17318      7.92656        -0.014319      0.014406     -0.005250
      3.55586     13.34730      1.04730        -0.008439     -0.005229     -0.004626
      1.56257      9.71009      7.90184         0.019831     -0.008533      0.011731
     12.68328      5.83544      1.03767         0.018605      0.007864     -0.005238
     10.70464      2.20757      7.91165         0.008342     -0.001934      0.000284
     10.87027     13.36698      1.01746         0.017431      0.003226     -0.011947
      8.89230      9.69312      7.92750         0.005616     -0.004302     -0.007810
      3.89618      1.36920      2.27836        -0.011773     -0.031727      0.027837
      1.83708     -2.26193      9.26190         0.007063      0.002263      0.002106
      2.09720      8.88681      2.31543         0.002476     -0.015492      0.013062
      0.09892      5.26801      9.20681         0.006971      0.009439     -0.014895
     11.22553      1.36159      2.31830        -0.000573      0.008425      0.001086
      9.27537     -2.29045      9.20024         0.002926     -0.014734      0.007825
      9.41874      8.88347      2.31397         0.001751     -0.000863      0.000907
      7.44152      5.22173      9.19191        -0.001649      0.002104      0.001757
     -0.34574      2.50167      4.56389         0.000529      0.008585     -0.003571
     -2.34475     -1.14106     11.43965         0.000312     -0.012160      0.011460
     -2.19771     10.00897      4.55735         0.024042      0.013736      0.009553
     -4.16194      6.36866     11.45355        -0.001543     -0.007239     -0.009880
      6.96425      2.49563      4.57884        -0.003750     -0.004697      0.002478
      4.97592     -1.15244     11.45319        -0.001716      0.002655     -0.002138
      5.18957     10.01684      4.56236        -0.001902     -0.007204      0.001261
      3.18473      6.37125     11.43701        -0.003335     -0.001225      0.019721
      5.03879      2.34608      0.10114         0.004246     -0.026384      0.013672
      3.05369     -1.32915      7.11525        -0.005769     -0.013815      0.001509
      3.23518      9.86173      0.11290        -0.014172      0.002964      0.014962
      1.24555      6.22163      7.00074         0.024864      0.004111     -0.007951
     12.35253      2.29965      0.10494         0.002048     -0.043733     -0.029429
     10.42031     -1.33287      6.99750        -0.003035     -0.002239     -0.007146
     10.56227      9.84464      0.11519         0.003846      0.003083      0.005649
      8.56983      6.20086      6.98974         0.006217      0.000179     -0.008073
     -1.49050      1.54300      6.76731         0.009426      0.003839     -0.004693
     -3.48045     -2.11502     13.64412        -0.035208     -0.002992      0.019569
     -3.31052      9.03786      6.76673         0.012317      0.016039     -0.011770
     -5.28654      5.38395     13.64098        -0.007267      0.005302     -0.007779
      5.82133      1.51311      6.77073         0.005548     -0.006358     -0.018827
      3.84704     -2.12760     13.65887        -0.004546      0.003222      0.005109
      4.02670      9.06668      6.75491        -0.021517     -0.006055      0.008101
      2.03398      5.41801     13.63345        -0.005220     -0.006520      0.006568
      4.86065     -1.08232      2.12499        -0.012226      0.003544     -0.000194
      2.87776     -4.67065      8.96478         0.023884     -0.028850     -0.009742
      3.05730      6.44993      2.11468        -0.019840      0.015624      0.019256
      1.08377      2.84430      8.98573         0.008687     -0.009675     -0.003920
     12.18284     -1.07350      2.11320         0.006485     -0.005622     -0.000276
     10.19644     -4.74869      9.01282        -0.017400      0.002218     -0.002319
     10.38265      6.44270      2.11805         0.015896     -0.016460     -0.010209
      8.40189      2.77965      9.01294         0.004382     -0.003322     -0.002266
     -1.32423      4.93394      4.76322         0.008170     -0.000083     -0.013387
     -3.30597      1.29150     11.63529        -0.005713      0.002364      0.004756
     -3.09364     12.48359      4.77841        -0.007808      0.005612     -0.025741
     -5.10238      8.81883     11.62360        -0.003209      0.003883      0.010383
      5.99493      4.93225      4.77061        -0.008104      0.004162      0.006045
      4.02334      1.29225     11.63881        -0.009896      0.004861      0.000677
      4.28789     12.48034      4.75385        -0.034287      0.008361      0.011875
      2.21884      8.81454     11.64601        -0.025264     -0.003062      0.011193
      3.69220     -0.20080      4.29749        -0.001311     -0.019941     -0.011513
      1.74190     -3.92511     11.22271        -0.003946      0.000126      0.000694
      1.91971      7.27674      4.34242         0.003404      0.003619      0.009102
     -0.06265      3.63380     11.22128         0.001866      0.002037     -0.003356
     11.04747     -0.26012      4.34205        -0.001981     -0.002211      0.007127
      9.03070     -3.91361     11.21092         0.011377      0.019988     -0.009105
      9.24569      7.27062      4.34193        -0.001287     -0.001920      0.008778
      7.25173      3.61843     11.22476         0.001769     -0.002454      0.009452
     -0.17517      4.11567      2.53919        -0.000599      0.001673     -0.012193
     -2.15710      0.47533      9.41298        -0.000429      0.006355     -0.013646
     -2.01725     11.63097      2.52292        -0.005735      0.003146     -0.007777
     -3.95847      7.96395      9.41823        -0.000552      0.006409     -0.017932
      7.13383      4.10818      2.54681         0.002184     -0.005487      0.005364
      5.16683      0.45186      9.42398        -0.002454      0.001802     -0.012517
      5.38633     11.62466      2.52836        -0.008236      0.002978      0.001715
      3.38518      8.01982      9.42356         0.045426      0.040943      0.001924
      3.66908      3.89518      1.75040        -0.000011     -0.018742      0.009575
      1.64805      0.26593      8.67531         0.015969     -0.004794     -0.007034
      1.86067     11.40022      1.76497         0.001477      0.014929      0.001022
     -0.13545      7.78281      8.62191        -0.001505      0.004279      0.008048
     11.00636      3.88062      1.75175         0.019356      0.005143     -0.019971
      9.06405      0.23421      8.65206        -0.006691     -0.003697     -0.003005
      9.19937     11.40667      1.74751         0.000473      0.011759     -0.000718
      7.20425      7.73861      8.65013        -0.003736      0.015159     -0.002205
     -0.11888     -0.01066      5.12581        -0.000528      0.008485     -0.001160
     -2.12722     -3.65762     11.98429         0.003553     -0.008397      0.004178
     -1.93749      7.49291      5.11729         0.003217      0.023408      0.001785
     -3.90935      3.84699     11.99707         0.000787      0.005830      0.001175
      7.19871     -0.02228      5.12902         0.012709     -0.006772     -0.009082
      5.20381     -3.67245     12.00526        -0.003849      0.001953      0.006050
      5.38637      7.49455      5.12887         0.005871     -0.003421     -0.005206
      3.40471      3.85067     11.99440        -0.000362     -0.001145      0.005511
      1.31269      4.53886      4.73351         0.005556      0.013626      0.000424
     -0.66948      0.88857     11.60400        -0.004425      0.002672      0.000076
     -0.49518     11.98649      4.68832        -0.007867      0.019608     -0.005816
     -2.46976      8.37715     11.61292        -0.004427     -0.005630     -0.003129
      8.63443      4.52775      4.72854         0.009806      0.006779      0.003865
      6.65887      0.87153     11.61084        -0.000082      0.003450     -0.003344
      6.89946     12.02017      4.71482        -0.011208      0.008738      0.005602
      4.84714      8.40541     11.58439        -0.022551      0.030975      0.013127
      2.21445     -0.67213      2.12922        -0.010553     -0.013064     -0.016594
      0.23549     -4.33353      9.03487        -0.006003     -0.002175     -0.002359
      0.42170      6.85827      2.15808        -0.011257     -0.010357     -0.008073
     -1.55610      3.22110      9.03065        -0.006808     -0.005836     -0.004238
      9.54829     -0.66286      2.15355        -0.008884     -0.000585     -0.003568
      7.56566     -4.30210      9.02448         0.003452      0.051144     -0.020031
      7.74622      6.85141      2.15962         0.008350      0.002272      0.001422
      5.76591      3.19627      9.03279         0.001586     -0.003268     -0.000745
      1.16988      1.76290      6.57926        -0.000539      0.007267     -0.008291
     -0.82177     -1.88225     13.44475        -0.014310     -0.008693      0.006931
     -0.65589      9.30924      6.55158         0.015911     -0.003782      0.008997
     -2.63042      5.63659     13.45771         0.010021     -0.001069      0.004481
      8.48692      1.75255      6.58949        -0.010499      0.000916     -0.004275
      6.50489     -1.89431     13.45197         0.012674      0.010366      0.006295
      6.68456      9.27360      6.58430         0.005185     -0.004879     -0.005725
      4.69355      5.64627     13.44218        -0.004003      0.003119      0.004152
      2.37526      2.11647      0.28871        -0.003382     -0.010966      0.005224
      0.39333     -1.53491      7.19869        -0.007608      0.005268     -0.002367
      0.57622      9.62066      0.30554        -0.002617     -0.003807      0.002518
     -1.41376      5.97474      7.18404         0.016456      0.001964     -0.005430
      9.70679      2.09216      0.30687        -0.012898      0.003112      0.019249
      7.77587     -1.54354      7.19676        -0.017712      0.001589     -0.014220
      7.90090      9.62702      0.30340         0.007712     -0.003355      0.001856
      5.91103      5.96518      7.19353        -0.002676     -0.001854     -0.000561
      3.85300     -1.57955      5.49025        -0.003192     -0.000414      0.008255
 -----------------------------------------------------------------------------------
    total drift:                               -0.058764     -0.059293      0.029413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17081446 eV

  energy  without entropy=    -2095.14260498  energy(sigma->0) =    -2095.15670972

 d Force = 0.2917394E-02[ 0.198E-02, 0.385E-02]  d Energy = 0.2902542E-02 0.149E-04
 d Force =-0.7573970E+00[-0.767E+00,-0.748E+00]  d Ewald  =-0.7573985E+00 0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9471: real time      2.9595


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.529E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6281
 eigenvalue spectrum of G is  4.5663  0.2627  0.0553


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0253
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7362: real time      0.7402
    POTLOK:  cpu time      2.9342: real time      2.9472
    EDDIAG:  cpu time     83.8911: real time     84.4440
    CHARGE:  cpu time      0.2581: real time      0.2591
 writing wavefunctions
     LOOP+:  cpu time   2318.9620: real time   2345.4245


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2444
    SETDIJ:  cpu time      2.6879: real time      2.7012
    TRIAL :  cpu time     85.3963: real time     85.9945
    CORREC:  cpu time     86.6563: real time     87.1905
    CHARGE:  cpu time      0.2578: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.2559: real time    176.4048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2369319E-01  (-0.2090562E-01)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9834243 magnetization       3.5739449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27110.93828861
  -exchange      EXHF   =      4799.90839580
  -V(xc)+E(xc)   XCENC  =      1966.98155416
  PAW double counting   =    318862.78533850  -317985.25287907
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24854270
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14712036 eV

  energy without entropy =    -2095.11891088  energy(sigma->0) =    -2095.13301562
  exchange ACFDT corr.  =        -0.60315546  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2425
    SETDIJ:  cpu time      2.6883: real time      2.6997
    TRIAL :  cpu time     91.9387: real time     92.4515
    CORREC:  cpu time     86.5783: real time     87.0742
    CHARGE:  cpu time      0.2646: real time      0.2660
    --------------------------------------------
      LOOP:  cpu time    181.7224: real time    182.7475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2093838E-01  (-0.3973809E-02)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9841795 magnetization       3.5740018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27110.90767800
  -exchange      EXHF   =      4799.90252663
  -V(xc)+E(xc)   XCENC  =      1966.97864067
  PAW double counting   =    318851.83688211  -317974.29712665
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29860505
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16805875 eV

  energy without entropy =    -2095.13984927  energy(sigma->0) =    -2095.15395401
  exchange ACFDT corr.  =        -0.60378537  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6961: real time      2.7071
    TRIAL :  cpu time     90.4002: real time     91.1273
    CORREC:  cpu time     86.6478: real time     87.1036
    CHARGE:  cpu time      0.2585: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    180.2568: real time    181.4556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3975349E-02  (-0.5802108E-03)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9839238 magnetization       3.5739599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27111.03267305
  -exchange      EXHF   =      4799.91168466
  -V(xc)+E(xc)   XCENC  =      1966.98304145
  PAW double counting   =    318860.40025684  -317982.86787054
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18377501
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17203409 eV

  energy without entropy =    -2095.14382461  energy(sigma->0) =    -2095.15792935
  exchange ACFDT corr.  =        -0.60389643  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2437
    SETDIJ:  cpu time      2.6924: real time      2.7035
    TRIAL :  cpu time     89.2210: real time     89.7143
    CORREC:  cpu time     86.7472: real time     87.2313
    CHARGE:  cpu time      0.2652: real time      0.2666
    --------------------------------------------
      LOOP:  cpu time    179.1800: real time    180.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5785447E-03  (-0.1305416E-03)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838886 magnetization       3.5740584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27111.01335099
  -exchange      EXHF   =      4799.91141559
  -V(xc)+E(xc)   XCENC  =      1966.98261569
  PAW double counting   =    318862.39980274  -317984.86341928
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20697793
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17261264 eV

  energy without entropy =    -2095.14440316  energy(sigma->0) =    -2095.15850790
  exchange ACFDT corr.  =        -0.60401085  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2451
    SETDIJ:  cpu time      2.6931: real time      2.7045
    TRIAL :  cpu time     85.2652: real time     85.9929
    CORREC:  cpu time     86.5689: real time     87.1391
    CHARGE:  cpu time      0.2650: real time      0.2666
    --------------------------------------------
      LOOP:  cpu time    175.0460: real time    176.3607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299537E-03  (-0.3175898E-04)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838854 magnetization       3.5740924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27110.99735912
  -exchange      EXHF   =      4799.91060960
  -V(xc)+E(xc)   XCENC  =      1966.98216997
  PAW double counting   =    318860.52564001  -317982.99042906
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22067554
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17274259 eV

  energy without entropy =    -2095.14453311  energy(sigma->0) =    -2095.15863785
  exchange ACFDT corr.  =        -0.60411227  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2459
    SETDIJ:  cpu time      2.6898: real time      2.7011
    TRIAL :  cpu time     85.3202: real time     85.8667
    CORREC:  cpu time     86.4949: real time     87.0220
    CHARGE:  cpu time      0.2587: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.0186: real time    176.1087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3137009E-04  (-0.1077701E-04)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838689 magnetization       3.5740873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27110.99994791
  -exchange      EXHF   =      4799.91115740
  -V(xc)+E(xc)   XCENC  =      1966.98239435
  PAW double counting   =    318858.75705817  -317981.22217492
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21856259
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17277396 eV

  energy without entropy =    -2095.14456448  energy(sigma->0) =    -2095.15866922
  exchange ACFDT corr.  =        -0.60418013  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2452
    SETDIJ:  cpu time      2.6925: real time      2.7053
    TRIAL :  cpu time     85.2912: real time     85.8113
    CORREC:  cpu time     86.4616: real time     86.9822
    CHARGE:  cpu time      0.2575: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    174.9587: real time    176.0168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059646E-04  (-0.4615236E-05)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838628 magnetization       3.5740868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27111.00365447
  -exchange      EXHF   =      4799.91170437
  -V(xc)+E(xc)   XCENC  =      1966.98261756
  PAW double counting   =    318858.14157349  -317980.60640327
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21592378
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17278456 eV

  energy without entropy =    -2095.14457508  energy(sigma->0) =    -2095.15867982
  exchange ACFDT corr.  =        -0.60423725  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2438
    SETDIJ:  cpu time      2.6905: real time      2.7030
    TRIAL :  cpu time     85.3381: real time     85.8487
    CORREC:  cpu time     86.5266: real time     87.0388
    CHARGE:  cpu time      0.2580: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    175.0671: real time    176.1078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4591152E-05  (-0.2213709E-05)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838536 magnetization       3.5740884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27111.00306057
  -exchange      EXHF   =      4799.91178596
  -V(xc)+E(xc)   XCENC  =      1966.98263892
  PAW double counting   =    318858.35616852  -317980.82111057
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21651296
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17278915 eV

  energy without entropy =    -2095.14457967  energy(sigma->0) =    -2095.15868441
  exchange ACFDT corr.  =        -0.60429068  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6949: real time      2.7065
    TRIAL :  cpu time     85.2500: real time     85.7255
    CORREC:  cpu time     86.6008: real time     87.0537
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.0578: real time    176.0028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218097E-05  (-0.9010242E-06)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838481 magnetization       3.5740856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27111.00116332
  -exchange      EXHF   =      4799.91171742
  -V(xc)+E(xc)   XCENC  =      1966.98259297
  PAW double counting   =    318858.75905404  -317981.22408531
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21820872
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17279137 eV

  energy without entropy =    -2095.14458189  energy(sigma->0) =    -2095.15868663
  exchange ACFDT corr.  =        -0.60433812  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2458
    SETDIJ:  cpu time      2.6883: real time      2.6993
    TRIAL :  cpu time     85.2536: real time     85.7548
    CORREC:  cpu time     86.6160: real time     87.0844
    EDDIAG:  cpu time     82.9703: real time     83.4374
    CHARGE:  cpu time      0.2800: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time    258.0649: real time    259.5180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8991592E-06  (-0.3773676E-06)
 number of electron    1124.0000011 magnetization       4.9999986
 augmentation part      141.9838510 magnetization       3.5740824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.13220807
  -Hartree energ DENC   =    -27111.00119682
  -exchange      EXHF   =      4799.91183394
  -V(xc)+E(xc)   XCENC  =      1966.98260468
  PAW double counting   =    318858.95023687  -317981.41519488
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21830925
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17279227 eV

  energy without entropy =    -2095.14458279  energy(sigma->0) =    -2095.15868753
  exchange ACFDT corr.  =        -0.60437256  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9037


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2717       2  -5.0981       3  -5.2801       4  -5.1825       5  -5.1222
       6  -5.1706       7  -5.1386       8  -5.2832       9  -5.2518      10  -5.1550
      11  -5.1667      12  -5.0863      13  -5.2091      14  -5.2252      15  -5.1055
      16  -5.2716      17 -70.7371      18 -70.7347      19 -70.7026      20 -70.7398
      21 -71.2183      22 -70.6837      23 -70.6928      24 -70.7212      25 -70.6889
      26 -70.8830      27 -70.7380      28 -70.7048      29 -70.7279      30 -70.7912
      31 -71.0910      32 -81.9768      33 -82.0247      34 -82.0799      35 -82.1076
      36 -82.0006      37 -81.9644      38 -82.0343      39 -82.0144      40 -82.0988
      41 -82.0874      42 -81.9690      43 -81.9346      44 -82.0758      45 -82.1661
      46 -81.9762      47 -81.9816      48 -82.0693      49 -82.1445      50 -81.9575
      51 -81.9939      52 -82.1507      53 -82.0049      54 -81.9544      55 -81.9525
      56 -81.9765      57 -81.9766      58 -82.0996      59 -81.9949      60 -81.9954
      61 -81.9843      62 -82.0328      63 -82.1444      64 -82.0343      65 -81.6652
      66 -81.6115      67 -81.6215      68 -81.6641      69 -81.8306      70 -81.6015
      71 -81.6076      72 -81.6182      73 -81.5713      74 -82.0748      75 -81.6509
      76 -81.6101      77 -81.6154      78 -81.6622      79 -82.3079      80 -63.4662
      81 -63.6447      82 -63.3724      83 -63.3706      84 -63.8359      85 -63.5370
      86 -63.4121      87 -63.3808      88 -63.3912      89 -63.4332      90 -63.4808
      91 -63.6218      92 -63.4094      93 -63.3696      94 -63.4991      95 -63.4259
      96 -64.5263      97 -64.3391      98 -64.2240      99 -64.2388     100 -64.3174
     101 -64.3682     102 -64.2130     103 -64.2218     104 -64.2339     105 -64.2048
     106 -64.5808     107 -64.2549     108 -64.2346     109 -64.2371     110 -64.2827
     111 -64.6934     112 -63.3926     113 -63.8886     114 -63.2965     115 -63.3421
     116 -63.7290     117 -63.3529     118 -63.2869     119 -63.2891     120 -63.3067
     121 -63.3232     122 -63.3883     123 -63.3864     124 -63.3429     125 -63.3080
     126 -63.4768     127 -63.4237     128 -64.3920     129 -64.2099     130 -64.1112
     131 -64.1460     132 -64.1641     133 -64.2397     134 -64.1192     135 -64.0999
     136 -64.1067     137 -64.0675     138 -64.4424     139 -64.1846     140 -64.1129
     141 -64.1163     142 -64.2078     143 -64.5888     144 -64.3139     145 -63.1134
     146 -63.0927     147 -63.0836     148 -63.1191     149 -63.4712     150 -63.0553
     151 -63.0745     152 -63.0949     153 -63.0400     154 -63.4165     155 -63.1022
     156 -63.0734     157 -63.0919     158 -63.1327     159 -64.1394     160 -64.1729
     161 -64.2667     162 -64.1712     163 -64.1888     164 -64.2263     165 -64.1428
     166 -64.1450     167 -64.1509     168 -64.1996     169 -64.1729     170 -64.1673
     171 -64.1120     172 -64.2157     173 -64.2237     174 -64.1404     175 -64.2058
     176 -63.0865     177 -63.0357     178 -64.3782     179 -63.1240     180 -63.0509
     181 -63.0635     182 -63.1131     183 -64.5879     184 -63.4044     185 -63.1174
     186 -63.0701     187 -63.0568     188 -63.1221     189 -63.3686     190 -63.0499
     191 -63.0813     192 -64.2358     193 -64.2124     194 -64.3224     195 -64.2749
     196 -64.2131     197 -64.2142     198 -64.2511     199 -64.3248     200 -64.3080
     201 -64.3827     202 -64.1777     203 -64.2039     204 -64.3823     205 -64.2867
     206 -64.1939     207 -64.1987     208 -42.7337



 E-fermi :  -1.3234     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.2754972058

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8319      1.00000
      2     -23.7604      1.00000
      3     -23.7145      1.00000
      4     -23.6915      1.00000
      5     -23.6028      1.00000
      6     -23.5936      1.00000
      7     -23.5479      1.00000
      8     -23.5436      1.00000
      9     -23.4768      1.00000
     10     -23.3822      1.00000
     11     -23.3383      1.00000
     12     -23.2842      1.00000
     13     -23.2743      1.00000
     14     -23.2555      1.00000
     15     -23.2386      1.00000
     16     -23.2186      1.00000
     17     -23.0501      1.00000
     18     -23.0283      1.00000
     19     -23.0216      1.00000
     20     -22.9971      1.00000
     21     -22.9890      1.00000
     22     -22.9762      1.00000
     23     -22.9670      1.00000
     24     -22.9557      1.00000
     25     -22.9506      1.00000
     26     -22.9394      1.00000
     27     -22.9247      1.00000
     28     -22.9204      1.00000
     29     -22.7056      1.00000
     30     -22.6235      1.00000
     31     -22.5743      1.00000
     32     -22.5438      1.00000
     33     -22.4509      1.00000
     34     -22.4035      1.00000
     35     -22.3775      1.00000
     36     -22.3439      1.00000
     37     -22.3393      1.00000
     38     -22.3336      1.00000
     39     -22.3167      1.00000
     40     -22.3108      1.00000
     41     -22.2936      1.00000
     42     -22.2844      1.00000
     43     -22.2678      1.00000
     44     -22.2538      1.00000
     45     -22.1443      1.00000
     46     -21.9846      1.00000
     47     -21.9484      1.00000
     48     -21.9027      1.00000
     49     -21.8639      1.00000
     50     -21.8586      1.00000
     51     -21.8557      1.00000
     52     -21.8488      1.00000
     53     -21.8257      1.00000
     54     -21.8215      1.00000
     55     -21.8195      1.00000
     56     -21.8141      1.00000
     57     -21.8130      1.00000
     58     -21.7912      1.00000
     59     -21.7890      1.00000
     60     -21.7872      1.00000
     61     -21.7816      1.00000
     62     -21.7719      1.00000
     63     -21.7639      1.00000
     64     -21.7542      1.00000
     65     -21.7419      1.00000
     66     -21.7376      1.00000
     67     -21.7260      1.00000
     68     -21.6038      1.00000
     69     -21.5875      1.00000
     70     -21.5292      1.00000
     71     -21.5002      1.00000
     72     -21.4829      1.00000
     73     -21.4563      1.00000
     74     -21.4411      1.00000
     75     -21.4134      1.00000
     76     -21.4015      1.00000
     77     -21.3878      1.00000
     78     -21.3780      1.00000
     79     -21.3602      1.00000
     80     -21.3531      1.00000
     81     -21.3306      1.00000
     82     -21.3121      1.00000
     83     -21.2884      1.00000
     84     -21.2793      1.00000
     85     -21.2756      1.00000
     86     -21.2601      1.00000
     87     -21.2480      1.00000
     88     -21.1535      1.00000
     89     -21.1434      1.00000
     90     -21.0884      1.00000
     91     -21.0757      1.00000
     92     -21.0634      1.00000
     93     -21.0547      1.00000
     94     -21.0387      1.00000
     95     -21.0342      1.00000
     96     -21.0143      1.00000
     97     -21.0008      1.00000
     98     -20.9913      1.00000
     99     -20.9808      1.00000
    100     -20.9753      1.00000
    101     -20.9668      1.00000
    102     -20.9628      1.00000
    103     -20.9526      1.00000
    104     -20.9484      1.00000
    105     -20.9360      1.00000
    106     -20.9063      1.00000
    107     -20.9045      1.00000
    108     -20.9025      1.00000
    109     -20.8925      1.00000
    110     -20.8864      1.00000
    111     -20.8776      1.00000
    112     -20.8702      1.00000
    113     -20.8654      1.00000
    114     -20.8638      1.00000
    115     -20.8251      1.00000
    116     -20.8139      1.00000
    117     -20.7367      1.00000
    118     -20.7319      1.00000
    119     -20.6795      1.00000
    120     -20.6705      1.00000
    121     -20.6499      1.00000
    122     -20.6464      1.00000
    123     -20.5471      1.00000
    124     -20.5469      1.00000
    125     -20.5036      1.00000
    126     -20.4985      1.00000
    127     -20.4772      1.00000
    128     -20.4730      1.00000
    129     -13.5636      1.00000
    130     -13.5578      1.00000
    131     -13.5507      1.00000
    132     -13.5436      1.00000
    133     -13.5321      1.00000
    134     -13.5311      1.00000
    135     -13.5265      1.00000
    136     -13.5229      1.00000
    137     -13.5137      1.00000
    138     -13.5072      1.00000
    139     -13.5008      1.00000
    140     -13.4957      1.00000
    141     -13.4953      1.00000
    142     -13.4910      1.00000
    143     -13.4846      1.00000
    144     -13.4789      1.00000
    145     -13.4765      1.00000
    146     -13.4689      1.00000
    147     -13.4638      1.00000
    148     -13.4562      1.00000
    149     -13.4503      1.00000
    150     -13.4450      1.00000
    151     -13.4382      1.00000
    152     -13.4372      1.00000
    153     -13.4337      1.00000
    154     -13.4268      1.00000
    155     -13.4250      1.00000
    156     -13.4144      1.00000
    157     -13.4104      1.00000
    158     -13.4091      1.00000
    159     -13.4005      1.00000
    160     -13.3928      1.00000
    161     -13.3862      1.00000
    162     -13.3849      1.00000
    163     -13.3814      1.00000
    164     -13.3786      1.00000
    165     -13.3766      1.00000
    166     -13.3702      1.00000
    167     -13.3660      1.00000
    168     -13.3642      1.00000
    169     -13.3577      1.00000
    170     -13.3508      1.00000
    171     -13.3400      1.00000
    172     -13.3392      1.00000
    173     -13.3265      1.00000
    174     -13.3132      1.00000
    175     -13.3026      1.00000
    176     -13.2904      1.00000
    177     -11.5798      1.00000
    178     -11.4744      1.00000
    179     -11.3945      1.00000
    180     -11.3708      1.00000
    181     -10.9660      1.00000
    182     -10.9568      1.00000
    183     -10.8616      1.00000
    184     -10.8440      1.00000
    185     -10.8223      1.00000
    186     -10.8077      1.00000
    187     -10.7504      1.00000
    188     -10.7200      1.00000
    189     -10.6746      1.00000
    190     -10.6048      1.00000
    191     -10.5649      1.00000
    192     -10.5193      1.00000
    193     -10.2168      1.00000
    194     -10.1541      1.00000
    195     -10.1284      1.00000
    196     -10.0953      1.00000
    197     -10.0416      1.00000
    198     -10.0035      1.00000
    199      -9.9683      1.00000
    200      -9.9629      1.00000
    201      -9.9321      1.00000
    202      -9.8318      1.00000
    203      -9.8032      1.00000
    204      -9.7701      1.00000
    205      -9.5633      1.00000
    206      -9.4853      1.00000
    207      -9.3245      1.00000
    208      -9.2665      1.00000
    209      -9.0741      1.00000
    210      -9.0585      1.00000
    211      -9.0387      1.00000
    212      -8.9412      1.00000
    213      -8.8937      1.00000
    214      -8.8459      1.00000
    215      -8.8300      1.00000
    216      -8.8074      1.00000
    217      -8.8069      1.00000
    218      -8.7791      1.00000
    219      -8.7615      1.00000
    220      -8.7441      1.00000
    221      -8.6418      1.00000
    222      -8.5758      1.00000
    223      -8.4719      1.00000
    224      -8.4013      1.00000
    225      -8.3559      1.00000
    226      -8.2003      1.00000
    227      -8.1862      1.00000
    228      -8.1489      1.00000
    229      -8.0625      1.00000
    230      -8.0454      1.00000
    231      -7.9894      1.00000
    232      -7.9866      1.00000
    233      -7.9704      1.00000
    234      -7.9461      1.00000
    235      -7.9097      1.00000
    236      -7.8962      1.00000
    237      -7.8870      1.00000
    238      -7.8580      1.00000
    239      -7.8373      1.00000
    240      -7.8150      1.00000
    241      -7.8068      1.00000
    242      -7.7867      1.00000
    243      -7.7692      1.00000
    244      -7.7174      1.00000
    245      -7.7135      1.00000
    246      -7.6887      1.00000
    247      -7.6595      1.00000
    248      -7.6370      1.00000
    249      -7.5902      1.00000
    250      -7.5545      1.00000
    251      -7.5396      1.00000
    252      -7.5255      1.00000
    253      -7.5182      1.00000
    254      -7.4661      1.00000
    255      -7.4411      1.00000
    256      -7.4042      1.00000
    257      -7.4003      1.00000
    258      -7.3923      1.00000
    259      -7.3373      1.00000
    260      -7.3321      1.00000
    261      -7.2811      1.00000
    262      -7.2107      1.00000
    263      -6.8980      1.00000
    264      -6.8565      1.00000
    265      -6.8379      1.00000
    266      -6.8082      1.00000
    267      -6.7771      1.00000
    268      -6.7750      1.00000
    269      -6.7410      1.00000
    270      -6.7382      1.00000
    271      -6.7019      1.00000
    272      -6.6981      1.00000
    273      -6.6725      1.00000
    274      -6.6480      1.00000
    275      -6.6387      1.00000
    276      -6.5994      1.00000
    277      -6.5961      1.00000
    278      -6.5651      1.00000
    279      -6.5499      1.00000
    280      -6.5438      1.00000
    281      -6.5198      1.00000
    282      -6.4821      1.00000
    283      -6.4636      1.00000
    284      -6.4331      1.00000
    285      -6.4151      1.00000
    286      -6.3946      1.00000
    287      -6.3860      1.00000
    288      -6.3650      1.00000
    289      -6.3580      1.00000
    290      -6.3156      1.00000
    291      -6.2859      1.00000
    292      -6.2823      1.00000
    293      -6.2486      1.00000
    294      -6.2171      1.00000
    295      -6.2014      1.00000
    296      -6.1881      1.00000
    297      -6.1785      1.00000
    298      -6.1672      1.00000
    299      -6.1369      1.00000
    300      -6.1259      1.00000
    301      -6.1117      1.00000
    302      -6.0688      1.00000
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    768      12.4480      0.00000
 Fermi energy:        -1.3234497234

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7946      1.00000
      2     -23.7580      1.00000
      3     -23.7164      1.00000
      4     -23.6855      1.00000
      5     -23.5959      1.00000
      6     -23.5918      1.00000
      7     -23.5475      1.00000
      8     -23.5396      1.00000
      9     -23.4280      1.00000
     10     -23.3907      1.00000
     11     -23.3429      1.00000
     12     -23.2802      1.00000
     13     -23.2679      1.00000
     14     -23.2520      1.00000
     15     -23.2344      1.00000
     16     -23.2149      1.00000
     17     -23.0402      1.00000
     18     -23.0228      1.00000
     19     -23.0136      1.00000
     20     -23.0017      1.00000
     21     -22.9891      1.00000
     22     -22.9713      1.00000
     23     -22.9591      1.00000
     24     -22.9541      1.00000
     25     -22.9511      1.00000
     26     -22.9360      1.00000
     27     -22.9218      1.00000
     28     -22.9154      1.00000
     29     -22.6426      1.00000
     30     -22.6198      1.00000
     31     -22.5745      1.00000
     32     -22.5383      1.00000
     33     -22.4330      1.00000
     34     -22.3890      1.00000
     35     -22.3662      1.00000
     36     -22.3407      1.00000
     37     -22.3350      1.00000
     38     -22.3299      1.00000
     39     -22.3133      1.00000
     40     -22.3084      1.00000
     41     -22.2958      1.00000
     42     -22.2823      1.00000
     43     -22.2677      1.00000
     44     -22.2446      1.00000
     45     -21.9762      1.00000
     46     -21.9552      1.00000
     47     -21.9092      1.00000
     48     -21.8663      1.00000
     49     -21.8642      1.00000
     50     -21.8536      1.00000
     51     -21.8415      1.00000
     52     -21.8256      1.00000
     53     -21.8197      1.00000
     54     -21.8186      1.00000
     55     -21.8157      1.00000
     56     -21.8139      1.00000
     57     -21.7903      1.00000
     58     -21.7888      1.00000
     59     -21.7869      1.00000
     60     -21.7811      1.00000
     61     -21.7662      1.00000
     62     -21.7555      1.00000
     63     -21.7451      1.00000
     64     -21.7418      1.00000
     65     -21.7376      1.00000
     66     -21.7261      1.00000
     67     -21.6191      1.00000
     68     -21.5792      1.00000
     69     -21.5487      1.00000
     70     -21.4938      1.00000
     71     -21.4733      1.00000
     72     -21.4484      1.00000
     73     -21.4296      1.00000
     74     -21.4034      1.00000
     75     -21.3861      1.00000
     76     -21.3666      1.00000
     77     -21.3616      1.00000
     78     -21.3339      1.00000
     79     -21.3130      1.00000
     80     -21.2792      1.00000
     81     -21.2767      1.00000
     82     -21.2689      1.00000
     83     -21.2518      1.00000
     84     -21.2337      1.00000
     85     -21.1858      1.00000
     86     -21.1707      1.00000
     87     -21.1481      1.00000
     88     -21.1305      1.00000
     89     -21.0982      1.00000
     90     -21.0775      1.00000
     91     -21.0666      1.00000
     92     -21.0592      1.00000
     93     -21.0492      1.00000
     94     -21.0377      1.00000
     95     -21.0146      1.00000
     96     -21.0041      1.00000
     97     -20.9985      1.00000
     98     -20.9846      1.00000
     99     -20.9782      1.00000
    100     -20.9729      1.00000
    101     -20.9665      1.00000
    102     -20.9569      1.00000
    103     -20.9487      1.00000
    104     -20.9473      1.00000
    105     -20.9187      1.00000
    106     -20.9054      1.00000
    107     -20.9026      1.00000
    108     -20.8982      1.00000
    109     -20.8861      1.00000
    110     -20.8785      1.00000
    111     -20.8698      1.00000
    112     -20.8653      1.00000
    113     -20.8637      1.00000
    114     -20.8380      1.00000
    115     -20.8247      1.00000
    116     -20.8138      1.00000
    117     -20.7363      1.00000
    118     -20.7318      1.00000
    119     -20.6783      1.00000
    120     -20.6705      1.00000
    121     -20.6499      1.00000
    122     -20.6463      1.00000
    123     -20.5469      1.00000
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    719      11.5323      0.00000
    720      11.5376      0.00000
    721      11.5517      0.00000
    722      11.6019      0.00000
    723      11.6074      0.00000
    724      11.6383      0.00000
    725      11.6511      0.00000
    726      11.6622      0.00000
    727      11.6758      0.00000
    728      11.6963      0.00000
    729      11.7517      0.00000
    730      11.7565      0.00000
    731      11.8097      0.00000
    732      11.8180      0.00000
    733      11.8440      0.00000
    734      11.8590      0.00000
    735      11.8616      0.00000
    736      11.8654      0.00000
    737      11.8770      0.00000
    738      11.8789      0.00000
    739      11.9116      0.00000
    740      11.9294      0.00000
    741      11.9404      0.00000
    742      11.9629      0.00000
    743      11.9679      0.00000
    744      11.9745      0.00000
    745      12.0026      0.00000
    746      12.0136      0.00000
    747      12.0212      0.00000
    748      12.0363      0.00000
    749      12.0485      0.00000
    750      12.0540      0.00000
    751      12.0790      0.00000
    752      12.0902      0.00000
    753      12.1007      0.00000
    754      12.1090      0.00000
    755      12.1409      0.00000
    756      12.1523      0.00000
    757      12.1595      0.00000
    758      12.1804      0.00000
    759      12.1969      0.00000
    760      12.2315      0.00000
    761      12.2324      0.00000
    762      12.2458      0.00000
    763      12.2665      0.00000
    764      12.2804      0.00000
    765      12.2958      0.00000
    766      12.3143      0.00000
    767      12.3693      0.00000
    768      12.4220      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.050  -0.146  -0.758  -0.056   0.134  -0.002   0.002   0.012  -0.006   0.024  -0.005   0.002
  0.050   2.594  -0.014  -0.056  -0.617   0.010  -0.069   0.001  -0.005   0.025  -0.017   0.000  -0.008
 -0.146  -0.014   2.510   0.134   0.010  -0.537   0.039  -0.001  -0.017  -0.005  -0.012  -0.026   0.009
 -0.758  -0.056   0.134   0.780   0.063  -0.121   0.005   0.000  -0.009   0.003  -0.021   0.004  -0.001
 -0.056  -0.617   0.010   0.063   0.652  -0.006   0.077   0.004   0.004  -0.024   0.014   0.001   0.007
  0.134   0.010  -0.537  -0.121  -0.006   0.575  -0.043  -0.002   0.014   0.004   0.010   0.020  -0.007
 -0.002  -0.069   0.039   0.005   0.077  -0.043   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.017  -0.009   0.004   0.014  -0.010  -0.000   0.007   0.001   0.001  -0.002  -0.001
 -0.006   0.025  -0.005   0.003  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.024  -0.017  -0.012  -0.021   0.014   0.010  -0.001  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.001   0.020  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.002  -0.008   0.009  -0.001   0.007  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.035   0.032   6.100
    4        0.034   6.036   0.033   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.889
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.468   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.023   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.694
   41        0.663   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.697
   45        0.664   1.027   0.000   1.692
   46        0.664   1.024   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.031   0.000   1.700
   65        0.668   1.028   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.667   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.556   3.699   0.000   5.255
   82        1.557   3.698   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.562   3.642   0.000   5.204
   85        1.557   3.698   0.000   5.255
   86        1.556   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.287
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.299
  130        1.556   3.747   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.303
  138        1.556   3.754   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.589   0.000   5.160
  145        1.560   3.692   0.000   5.252
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.246
  149        1.560   3.684   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.640   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.587   0.000   5.158
  179        1.560   3.694   0.000   5.254
  180        1.560   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.297
  202        1.559   3.732   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.735   0.000   5.294
  205        1.561   3.736   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.712   5.776   6.950
--------------------------------------------------
tot        238.813 628.506   6.277 873.595



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.011   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.026   0.000   0.027
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.129   0.000   0.132
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.225   0.000   0.230
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.013   0.000   0.013
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.084   4.165
--------------------------------------------------
tot          0.061   0.660   4.084   4.805

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    154.6390: real time    155.4410
    FORNL :  cpu time      0.6632: real time      0.6659
    STRESS:  cpu time      2.0957: real time      2.1057
    FORCOR:  cpu time      0.1956: real time      0.1963
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14522.50713-13332.76262-14535.52398   329.46480  -217.91908   892.66592
  Hartree  8696.11013  9749.96705  8664.92484   206.26331  -168.09643   708.92705
  E(xc)   -3261.05240 -3256.98540 -3259.91049    -0.99604    -0.06312     0.28103
  Local  -10019.01254-12236.96262 -9949.57266  -530.79508   390.72328 -1597.93247
  n-local  -530.48139  -581.85650  -550.61285    13.13317     0.18462    -3.17844
  augment   651.93891   657.56134   653.61073    -3.86229     0.19911    -0.85530
  Kinetic 19621.28745 19629.09922 19621.54396   -11.02223     7.12012    -1.42571
  Fock    -3082.89519 -3078.44516 -3082.22714     0.37492    -1.34462     0.93345
  -------------------------------------------------------------------------------------
  Total     -49.39178   -53.16431   -40.54722     2.56056    10.80387    -0.58447
  in kB     -26.11051   -28.10482   -21.43491     1.35362     5.71137    -0.30898
  external pressure =      -25.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.340E+01 -.170E+02 0.315E+02   -.376E+01 0.173E+02 -.309E+02   0.261E+00 -.148E+00 -.460E+00
   0.244E+01 -.625E+01 0.197E+02   -.280E+01 0.600E+01 -.192E+02   0.261E+00 0.185E+00 -.369E+00
   -.474E+01 0.126E+02 0.301E+02   0.478E+01 -.133E+02 -.298E+02   0.798E-02 0.498E+00 -.292E+00
   0.105E+01 -.900E+01 0.298E+02   -.155E+01 0.854E+01 -.292E+02   0.337E+00 0.324E+00 -.385E+00
   0.499E+01 -.648E+01 0.306E+02   -.527E+01 0.628E+01 -.300E+02   0.206E+00 0.154E+00 -.452E+00
   0.479E+01 -.990E-01 0.246E+02   -.509E+01 0.142E+00 -.240E+02   0.222E+00 -.321E-02 -.410E+00
   0.477E+01 -.400E+01 0.278E+02   -.529E+01 0.361E+01 -.273E+02   0.363E+00 0.271E+00 -.373E+00
   0.109E+02 -.111E+02 0.261E+02   -.108E+02 0.103E+02 -.257E+02   -.564E-01 0.498E+00 -.337E+00
   -.270E+00 0.207E+01 -.214E+02   0.512E+00 -.173E+01 0.210E+02   -.181E+00 -.249E+00 0.267E+00
   -.549E+00 0.771E+01 -.281E+02   0.805E+00 -.741E+01 0.277E+02   -.190E+00 -.218E+00 0.341E+00
   -.386E+01 0.859E+01 -.265E+02   0.416E+01 -.855E+01 0.258E+02   -.212E+00 -.516E-01 0.515E+00
   -.322E+01 0.571E+01 -.265E+02   0.354E+01 -.546E+01 0.259E+02   -.233E+00 -.187E+00 0.404E+00
   -.794E+01 0.157E+01 -.224E+02   0.831E+01 -.123E+01 0.220E+02   -.268E+00 -.251E+00 0.324E+00
   -.160E+02 0.143E+02 -.507E+02   0.163E+02 -.138E+02 0.504E+02   -.162E+00 -.334E+00 0.278E+00
   -.370E+01 0.814E+01 -.267E+02   0.403E+01 -.789E+01 0.262E+02   -.249E+00 -.195E+00 0.404E+00
   -.406E+01 -.487E+01 -.309E+02   0.444E+01 0.460E+01 0.301E+02   -.266E+00 0.144E+00 0.531E+00
   -.138E+02 -.466E+01 -.612E+01   0.128E+02 0.431E+01 0.522E+01   0.984E+00 0.385E+00 0.952E+00
   -.116E+02 -.730E+01 -.622E+01   0.109E+02 0.662E+01 0.535E+01   0.739E+00 0.749E+00 0.909E+00
   -.120E+02 -.730E+01 -.611E+01   0.112E+02 0.655E+01 0.533E+01   0.780E+00 0.812E+00 0.821E+00
   -.110E+02 -.815E+01 -.500E+01   0.104E+02 0.746E+01 0.428E+01   0.551E+00 0.748E+00 0.748E+00
   -.112E+02 -.518E+01 -.682E+01   0.113E+02 0.575E+01 0.652E+01   -.145E-01 -.574E+00 0.293E+00
   -.117E+02 -.603E+01 -.511E+01   0.110E+02 0.538E+01 0.433E+01   0.784E+00 0.712E+00 0.808E+00
   -.117E+02 -.676E+01 -.543E+01   0.110E+02 0.612E+01 0.470E+01   0.785E+00 0.691E+00 0.751E+00
   0.124E+02 0.785E+01 0.636E+01   -.117E+02 -.718E+01 -.553E+01   -.791E+00 -.739E+00 -.867E+00
   0.129E+02 0.526E+01 0.557E+01   -.121E+02 -.467E+01 -.477E+01   -.764E+00 -.643E+00 -.832E+00
   0.147E+02 0.690E+01 0.923E+01   -.142E+02 -.623E+01 -.900E+01   -.610E+00 -.736E+00 -.234E+00
   0.129E+02 0.873E+01 0.532E+01   -.122E+02 -.808E+01 -.445E+01   -.731E+00 -.703E+00 -.922E+00
   0.117E+02 0.709E+01 0.483E+01   -.109E+02 -.639E+01 -.408E+01   -.839E+00 -.763E+00 -.784E+00
   0.962E+01 0.169E+01 0.240E+01   -.885E+01 -.106E+01 -.158E+01   -.809E+00 -.685E+00 -.869E+00
   0.120E+02 0.724E+01 0.730E+01   -.111E+02 -.654E+01 -.645E+01   -.874E+00 -.753E+00 -.891E+00
   0.127E+02 0.117E+02 0.180E+01   -.118E+02 -.101E+02 -.197E+01   -.855E+00 -.165E+01 0.194E+00
   -.187E+02 -.130E+02 -.182E+02   0.209E+02 0.133E+02 0.177E+02   -.218E+01 -.376E+00 0.513E+00
   -.156E+02 -.180E+02 -.219E+02   0.178E+02 0.186E+02 0.213E+02   -.216E+01 -.573E+00 0.635E+00
   -.228E+02 -.116E+02 -.113E+02   0.252E+02 0.115E+02 0.106E+02   -.234E+01 0.186E+00 0.755E+00
   -.191E+02 -.552E+01 -.224E+02   0.210E+02 0.552E+01 0.220E+02   -.180E+01 0.212E-02 0.398E+00
   -.185E+02 -.105E+02 -.188E+02   0.207E+02 0.111E+02 0.181E+02   -.210E+01 -.519E+00 0.689E+00
   -.190E+02 -.139E+02 -.175E+02   0.213E+02 0.144E+02 0.170E+02   -.221E+01 -.457E+00 0.469E+00
   -.172E+02 -.116E+02 -.154E+02   0.193E+02 0.119E+02 0.151E+02   -.207E+01 -.266E+00 0.325E+00
   -.186E+02 -.105E+02 -.183E+02   0.209E+02 0.106E+02 0.177E+02   -.228E+01 -.113E+00 0.619E+00
   0.283E+02 0.109E+02 0.181E+02   -.311E+02 -.109E+02 -.175E+02   0.281E+01 -.459E-01 -.616E+00
   0.210E+02 0.115E+02 0.178E+02   -.225E+02 -.116E+02 -.174E+02   0.151E+01 0.126E+00 -.432E+00
   0.191E+02 0.136E+02 0.188E+02   -.213E+02 -.140E+02 -.182E+02   0.221E+01 0.445E+00 -.609E+00
   0.189E+02 0.124E+02 0.183E+02   -.210E+02 -.128E+02 -.178E+02   0.201E+01 0.395E+00 -.446E+00
   -.303E+00 0.991E+01 0.187E+02   -.123E+01 -.103E+02 -.180E+02   0.150E+01 0.366E+00 -.690E+00
   0.190E+02 0.115E+02 0.174E+02   -.217E+02 -.112E+02 -.164E+02   0.257E+01 -.261E+00 -.908E+00
   0.183E+02 0.110E+02 0.185E+02   -.203E+02 -.113E+02 -.179E+02   0.202E+01 0.313E+00 -.623E+00
   0.183E+02 0.111E+02 0.171E+02   -.206E+02 -.117E+02 -.165E+02   0.220E+01 0.570E+00 -.644E+00
   -.714E+01 0.614E+01 -.236E+02   0.963E+01 -.559E+01 0.207E+02   -.248E+01 -.559E+00 0.289E+01
   0.509E+01 0.484E+01 -.386E+02   -.316E+01 -.493E+01 0.369E+02   -.190E+01 0.823E-01 0.167E+01
   -.986E+01 0.123E+02 -.223E+02   0.122E+02 -.123E+02 0.197E+02   -.227E+01 -.608E-01 0.264E+01
   -.911E+01 0.904E+01 -.267E+02   0.113E+02 -.911E+01 0.240E+02   -.218E+01 0.705E-01 0.261E+01
   -.955E+01 0.664E+01 -.253E+02   0.112E+02 -.651E+01 0.235E+02   -.161E+01 -.134E+00 0.186E+01
   -.128E+02 0.733E+01 -.290E+02   0.150E+02 -.703E+01 0.261E+02   -.209E+01 -.318E+00 0.293E+01
   -.659E+01 0.104E+02 -.248E+02   0.899E+01 -.103E+02 0.221E+02   -.235E+01 -.591E-01 0.266E+01
   -.781E+01 0.100E+02 -.248E+02   0.102E+02 -.992E+01 0.222E+02   -.233E+01 -.907E-01 0.257E+01
   0.131E+02 -.142E+02 0.261E+02   -.156E+02 0.142E+02 -.235E+02   0.241E+01 0.185E-01 -.260E+01
   0.912E+01 -.914E+01 0.231E+02   -.114E+02 0.917E+01 -.207E+02   0.224E+01 -.516E-01 -.244E+01
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   0.736E+02 0.479E+02 -.744E+02   -.875E+02 -.542E+02 0.879E+02   0.112E+02 0.512E+01 -.110E+02
   0.741E+02 0.465E+02 -.761E+02   -.880E+02 -.530E+02 0.897E+02   0.113E+02 0.527E+01 -.110E+02
   -.298E+02 -.216E+02 -.136E+02   0.301E+02 0.209E+02 0.142E+02   -.138E+00 0.688E+00 -.363E+00
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.808E+00 0.138E+01   -.199E-12 0.746E-12 0.298E-12   0.240E+00 0.305E+00 -.918E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59852      2.68853      4.97754         0.000037      0.068704      0.012836
      1.61250     -1.00200     11.87955        -0.003305      0.005741      0.010144
      1.83202     10.13513      4.95971         0.045199     -0.048561     -0.020660
     -0.19579      6.49821     11.87059        -0.047374     -0.021812      0.006856
     10.92800      2.64742      4.98390        -0.001426      0.005861      0.011149
      8.94772     -0.98428     11.85821         0.001999      0.035607     -0.003757
      9.11939     10.13983      4.98663        -0.031897     -0.017401      0.005227
      7.16552      6.49040     11.83889         0.069725     -0.055853     -0.001877
     -0.06403      1.23112      1.90348        -0.002657      0.001335      0.033191
     -2.03735     -2.43699      8.79522        -0.000630      0.004470      0.005020
     -1.87306      8.71569      1.88061         0.008027     -0.023152     -0.014663
     -3.84976      5.08845      8.78327        -0.000269     -0.005844     -0.005584
      7.26719      1.22532      1.91467         0.010747      0.005447      0.010031
      5.29308     -2.41261      8.80190         0.004697      0.014867      0.039959
      5.46860      8.73710      1.89422         0.000518     -0.006729     -0.002967
      3.47502      5.05584      8.77383         0.014104     -0.067472     -0.028787
      1.85849     -5.25213     12.33893        -0.007737     -0.003723      0.015930
      2.03394      5.94687      5.46886        -0.000278      0.005203     -0.000126
      0.05432      2.29453     12.33851         0.002473      0.003217      0.004530
     11.19030     -1.59490      5.45814        -0.004354     -0.001227      0.000285
      9.20153     -5.20384     12.34987         0.008913      0.016130     -0.006427
      9.36083      5.93458      5.46101         0.005771      0.001397      0.002055
      7.38144      2.28204     12.34198         0.000736      0.000394      0.004012
     -0.29737      5.45191      1.42036        -0.001726     -0.001408     -0.000766
     -2.27979      1.81291      8.29736         0.000257      0.000856     -0.002990
     -2.12311     12.95986      1.39199        -0.008531     -0.007330     -0.007650
     -4.09267      9.29771      8.30173         0.005153      0.006372     -0.011610
      7.02035      5.44486      1.42717        -0.000260     -0.002578     -0.001941
      5.04240      1.78642      8.30582        -0.001166     -0.003913     -0.011137
      5.22758     12.96406      1.41936        -0.001587      0.003552      0.000749
      3.23223      9.35339      8.26540         0.013256      0.015684      0.004274
      3.83002      5.40617      1.16675        -0.018567     -0.001086      0.028542
      1.83929      1.76488      8.06437         0.002520     -0.004420     -0.011651
      2.03158     12.90150      1.17167        -0.010694      0.005458      0.001449
      0.02633      9.28769      8.03280         0.019894     -0.000554      0.005753
     11.15632      5.39637      1.17304         0.032478      0.005787     -0.002450
      9.18572      1.74630      8.06241         0.001927     -0.011586     -0.006573
      9.34729     12.91472      1.16540         0.008373      0.008241     -0.007859
      7.36991      9.24399      8.06053        -0.007183      0.020221      0.000013
     -0.28470     -1.51018      5.71963         0.006143      0.001268     -0.011554
     -2.26994     -5.16750     12.56485        -0.012669     -0.005130      0.011552
     -2.09836      5.98299      5.70597         0.012054      0.005003     -0.017803
     -4.07412      2.33874     12.58291        -0.014713     -0.002750      0.001298
      7.11667     -1.53202      5.71419        -0.016661     -0.003261      0.008185
      5.03874     -5.17187     12.59766        -0.017358      0.003926      0.009246
      5.22779      5.98579      5.71440        -0.014746     -0.003616     -0.002674
      3.24854      2.33838     12.58304         0.003037      0.004043      0.005598
      3.77556      2.43479      1.05060        -0.022238     -0.014608      0.023666
      1.74649     -1.21845      8.03125         0.016091     -0.007898     -0.026809
      1.97540      9.92725      1.07441        -0.012198     -0.005901      0.025864
     -0.02086      6.29871      7.95518         0.020875      0.006607     -0.008370
     11.09840      2.40439      1.08457         0.010509     -0.008023     -0.008836
      9.17091     -1.23403      7.96693        -0.009663     -0.023021      0.008636
      9.30145      9.92670      1.07439         0.009005      0.004159     -0.000037
      7.31533      6.26815      7.95635        -0.000949      0.008579     -0.003249
     -0.23144      1.46562      5.80800         0.011470      0.002210     -0.017080
     -2.22326     -2.18465     12.67717        -0.034810     -0.020516      0.009532
     -2.05683      8.96001      5.80252         0.018716      0.021471     -0.003187
     -4.02446      5.31597     12.68064        -0.012714      0.001438      0.006914
      7.08945      1.45178      5.81732        -0.000504     -0.005669     -0.007341
      5.09981     -2.19540     12.69086         0.008046      0.001875      0.001388
      5.29454      8.97065      5.79995        -0.008187      0.003296      0.009850
      3.29623      5.31500     12.68365        -0.001579      0.004422      0.004102
      3.62595     -0.19061      2.67128        -0.021709     -0.021603      0.008947
      1.63222     -3.85214      9.63209         0.008380      0.005390     -0.019379
      1.83193      7.32068      2.74333        -0.017291      0.005289      0.007664
     -0.15431      3.69460      9.62419         0.014640      0.003601     -0.024594
     10.95708     -0.20607      2.74581         0.014820      0.005642      0.000688
      8.98224     -3.84925      9.60823        -0.017271     -0.000088     -0.001380
      9.15518      7.31645      2.74416         0.022390      0.004756      0.004267
      7.17361      3.65782      9.62599         0.012623      0.016472     -0.005071
     -0.09182      4.07031      4.13829         0.006134      0.001561     -0.010641
     -2.07533      0.42485     11.01074        -0.037106     -0.015976      0.004320
     -1.95355     11.55995      4.11012         0.006875      0.016801     -0.003254
     -3.87902      7.92655     11.01566        -0.009714     -0.005334     -0.011036
      7.22524      4.06273      4.14526        -0.004932     -0.008982      0.012966
      5.24881      0.41266     11.02286        -0.006050     -0.014181      0.009053
      5.48625     11.57388      4.12474        -0.022503     -0.004640      0.014524
      3.40664      7.92744     11.02391        -0.010432      0.024643      0.002568
     -1.79635     -1.98001      5.84109        -0.015997      0.006744      0.004480
     -3.79848     -5.62201     12.70179         0.020707     -0.003025      0.000661
     -3.62314      5.54118      5.84217        -0.003270      0.002311      0.000287
     -5.60063      1.89655     12.72112         0.004677      0.001898     -0.002117
      5.59932     -2.03022      5.87005         0.012775      0.021832      0.000791
      3.52510     -5.64323     12.72541        -0.015835      0.012705      0.008706
      3.69903      5.54831      5.85696         0.016710      0.000023     -0.003442
      1.72203      1.90141     12.71838        -0.005526     -0.002773      0.000647
      5.35673      5.84403      1.03388         0.010348     -0.004539      0.001313
      3.37353      2.17363      7.92640         0.011786      0.016034     -0.003595
      3.55567     13.34714      1.04715         0.009275     -0.002642     -0.007139
      1.56305      9.70984      7.90219         0.000077     -0.009120      0.011727
     12.68368      5.83565      1.03751        -0.016315      0.001368     -0.004927
     10.70473      2.20751      7.91166        -0.005255     -0.004550      0.002284
     10.87050     13.36704      1.01712        -0.015577     -0.003771     -0.010169
      8.89239      9.69299      7.92729        -0.000790     -0.005822     -0.004342
      3.89583      1.36861      2.27897        -0.008760     -0.004516      0.014380
      1.83731     -2.26176      9.26190        -0.000672     -0.015374      0.015092
      2.09730      8.88653      2.31571         0.003912      0.008682     -0.009720
      0.09913      5.26820      9.20649         0.003643     -0.019475      0.006931
     11.22553      1.36171      2.31844        -0.004287     -0.001994      0.006506
      9.27549     -2.29090      9.20051         0.010598      0.038328     -0.022241
      9.41879      8.88352      2.31394        -0.001164     -0.007528      0.001745
      7.44149      5.22192      9.19192        -0.005221     -0.017219      0.010783
     -0.34574      2.50184      4.56385         0.000059      0.006330      0.002620
     -2.34476     -1.14143     11.43994         0.008226      0.018587     -0.009286
     -2.19702     10.00948      4.55754         0.021987      0.006140      0.012730
     -4.16200      6.36840     11.45330         0.001553      0.002286     -0.017313
      6.96412      2.49547      4.57893         0.000893      0.016870     -0.006800
      4.97584     -1.15258     11.45324        -0.000774      0.020776     -0.009073
      5.18951     10.01661      4.56233        -0.001227      0.006075     -0.013522
      3.18464      6.37143     11.43745        -0.010558      0.002752      0.008052
      5.03873      2.34539      0.10172         0.011543     -0.023988      0.003600
      3.05372     -1.32958      7.11514        -0.022336     -0.010380      0.020226
      3.23494      9.86179      0.11320         0.018067     -0.002312     -0.018324
      1.24612      6.22174      7.00068        -0.001625      0.004919      0.016255
     12.35236      2.29838      0.10430        -0.023734     -0.034328     -0.002081
     10.42016     -1.33294      6.99739        -0.002009     -0.000337     -0.002901
     10.56242      9.84471      0.11530         0.001801      0.002429      0.002290
      8.56988      6.20086      6.98964        -0.007136     -0.000931      0.003610
     -1.49032      1.54311      6.76724        -0.006961      0.006542      0.012766
     -3.48114     -2.11513     13.64436         0.016191     -0.005105     -0.024345
     -3.31023      9.03832      6.76644         0.001095      0.015461      0.001007
     -5.28677      5.38409     13.64074         0.010295      0.002162     -0.024153
      5.82137      1.51298      6.77029        -0.010602     -0.000428      0.003976
      3.84699     -2.12751     13.65890        -0.007255      0.001884      0.008167
      4.02627      9.06649      6.75495         0.014403     -0.009594     -0.025099
      2.03389      5.41782     13.63359        -0.005641     -0.005904      0.004401
      4.86043     -1.08238      2.12485         0.003264     -0.009930     -0.011552
      2.87814     -4.67114      8.96479        -0.006043     -0.001451      0.017341
      3.05692      6.45019      2.11509         0.019511     -0.022491     -0.014107
      1.08402      2.84406      8.98564        -0.005352      0.002481      0.009660
     12.18297     -1.07359      2.11323        -0.006489      0.002642      0.007121
     10.19590     -4.74851      9.01283         0.006311     -0.017784     -0.019557
     10.38294      6.44240      2.11789        -0.006864      0.000416      0.004849
      8.40201      2.77957      9.01289        -0.010456      0.007311      0.009623
     -1.32407      4.93396      4.76288        -0.010266      0.018312      0.003535
     -3.30620      1.29161     11.63547         0.015926     -0.013937     -0.009966
     -3.09392     12.48380      4.77772        -0.026404      0.021167     -0.006916
     -5.10237      8.81884     11.62380         0.012028     -0.009799     -0.000193
      5.99477      4.93227      4.77069         0.004334     -0.005226     -0.003859
      4.02311      1.29230     11.63879        -0.001738     -0.001816     -0.008061
      4.28711     12.48036      4.75403        -0.006566     -0.013923     -0.012140
      2.21805      8.81450     11.64640        -0.025064     -0.007668      0.009821
      3.69217     -0.20140      4.29737        -0.001057     -0.016179     -0.012817
      1.74180     -3.92510     11.22270        -0.004886     -0.000591      0.020999
      1.91981      7.27686      4.34262         0.002718      0.005219     -0.001133
     -0.06260      3.63389     11.22109         0.001226     -0.004918      0.015661
     11.04743     -0.26015      4.34219        -0.003495     -0.000399      0.002712
      9.03107     -3.91306     11.21064         0.012073      0.015839     -0.007441
      9.24566      7.27058      4.34203        -0.003625     -0.002031     -0.004250
      7.25176      3.61844     11.22478         0.000635     -0.002843      0.001886
     -0.17520      4.11570      2.53896         0.001656     -0.003507      0.000417
     -2.15710      0.47545      9.41287         0.003013      0.001101      0.003437
     -2.01740     11.63103      2.52279        -0.005921      0.001126     -0.011186
     -3.95849      7.96412      9.41781         0.002225     -0.000136      0.002711
      7.13388      4.10804      2.54696         0.001672      0.001253     -0.011479
      5.16677      0.45186      9.42385        -0.002529      0.003817     -0.011656
      5.38610     11.62470      2.52850        -0.008568      0.003412     -0.008904
      3.38651      8.02091      9.42377         0.038897      0.030116      0.021293
      3.66909      3.89486      1.75072         0.003079     -0.009811      0.006553
      1.64852      0.26579      8.67509         0.014711      0.008293     -0.003095
      1.86071     11.40039      1.76500         0.003319     -0.007961     -0.005337
     -0.13548      7.78284      8.62214        -0.002718     -0.011703      0.008739
     11.00690      3.88070      1.75118         0.014097     -0.013383     -0.017412
      9.06385      0.23400      8.65198        -0.006823      0.017311      0.001635
      9.19937     11.40691      1.74746        -0.002579     -0.009020      0.001223
      7.20414      7.73896      8.65008        -0.003662     -0.017591      0.000317
     -0.11892     -0.01051      5.12579        -0.004024      0.012754      0.006207
     -2.12710     -3.65784     11.98439         0.008410     -0.001883      0.005304
     -1.93743      7.49342      5.11735         0.002526      0.000425      0.002929
     -3.90932      3.84705     11.99709         0.003388     -0.001421     -0.003297
      7.19905     -0.02239      5.12884         0.014516      0.015705     -0.010932
      5.20367     -3.67238     12.00543        -0.001639      0.000256      0.005815
      5.38656      7.49448      5.12870         0.008388     -0.012278     -0.011325
      3.40470      3.85068     11.99460        -0.001187     -0.000922      0.003301
      1.31277      4.53921      4.73349        -0.002364      0.003030     -0.002635
     -0.66965      0.88861     11.60401         0.015034      0.008483      0.008970
     -0.49528     11.98711      4.68823        -0.015844      0.013992     -0.007221
     -2.46983      8.37703     11.61286         0.003205     -0.002086      0.000080
      8.63453      4.52786      4.72857         0.001935      0.001985     -0.000769
      6.65882      0.87158     11.61074        -0.000189      0.005772     -0.004925
      6.89904     12.02033      4.71492        -0.010382      0.007673      0.003732
      4.84642      8.40625     11.58474        -0.015758      0.025307      0.015777
      2.21413     -0.67252      2.12875         0.007910     -0.003703     -0.007938
      0.23544     -4.33353      9.03486         0.005796      0.006041      0.005946
      0.42150      6.85807      2.15791         0.007615      0.004860      0.003094
     -1.55610      3.22105      9.03061         0.000224     -0.001739      0.002005
      9.54825     -0.66277      2.15353        -0.010638     -0.001650     -0.003068
      7.56556     -4.30077      9.02376         0.004603      0.042562     -0.022917
      7.74639      6.85144      2.15961        -0.009915     -0.007105     -0.006693
      5.76601      3.19622      9.03279        -0.005837     -0.006698     -0.004026
      1.16990      1.76312      6.57907         0.006451      0.008798      0.004614
     -0.82208     -1.88249     13.44502         0.002225     -0.005126      0.006692
     -0.65549      9.30913      6.55182         0.013063     -0.002736      0.008157
     -2.63030      5.63653     13.45762         0.006605     -0.003048     -0.006200
      8.48665      1.75261      6.58943         0.001395      0.003094      0.009360
      6.50510     -1.89402     13.45204        -0.007965      0.007812     -0.012260
      6.68470      9.27347      6.58410        -0.001566     -0.007075     -0.003337
      4.69341      5.64637     13.44226        -0.012127      0.000861     -0.002101
      2.37524      2.11618      0.28893         0.005178     -0.008700      0.010048
      0.39317     -1.53476      7.19867        -0.007664      0.004388      0.003244
      0.57619      9.62056      0.30560         0.001646     -0.002039      0.001792
     -1.41339      5.97476      7.18379         0.010291     -0.000694     -0.002288
      9.70635      2.09223      0.30730        -0.024294      0.002046      0.013057
      7.77557     -1.54348      7.19660        -0.001659      0.006143     -0.004961
      7.90110      9.62690      0.30343        -0.002446     -0.002599     -0.004517
      5.91092      5.96510      7.19349         0.001282     -0.003728      0.003339
      3.85296     -1.57957      5.49046        -0.000846     -0.001105      0.002972
 -----------------------------------------------------------------------------------
    total drift:                               -0.046042     -0.055809     -0.005925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17279227 eV

  energy  without entropy=    -2095.14458279  energy(sigma->0) =    -2095.15868753

 d Force = 0.1970984E-02[ 0.123E-02, 0.271E-02]  d Energy = 0.1977803E-02-0.682E-05
 d Force =-0.4451695E-01[-0.506E-01,-0.385E-01]  d Ewald  =-0.4451819E-01 0.124E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9252: real time      2.9359


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.483E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2000
 eigenvalue spectrum of G is  6.3482  0.1259  0.1259


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0303
    FEWALD:  cpu time      0.0131: real time      0.0132
    ORTHCH:  cpu time      0.7328: real time      0.7363
    POTLOK:  cpu time      2.9192: real time      2.9309
    EDDIAG:  cpu time     85.2295: real time     85.6608
    CHARGE:  cpu time      0.2607: real time      0.2618
 writing wavefunctions
     LOOP+:  cpu time   2120.9747: real time   2140.6440


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2284: real time      0.2293
    SETDIJ:  cpu time      2.6941: real time      2.7046
    TRIAL :  cpu time     91.1112: real time     91.6163
    CORREC:  cpu time     86.4026: real time     86.8674
    CHARGE:  cpu time      0.2642: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    180.7167: real time    181.6993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2677709E-01  (-0.2332350E-01)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9837759 magnetization       3.5745703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.95297867
  -exchange      EXHF   =      4799.91922506
  -V(xc)+E(xc)   XCENC  =      1966.98529454
  PAW double counting   =    318869.28271115  -317991.74170679
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.13104482
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.14601428 eV

  energy without entropy =    -2095.11780480  energy(sigma->0) =    -2095.13190954
  exchange ACFDT corr.  =        -0.60489393  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2284: real time      0.2294
    SETDIJ:  cpu time      2.6949: real time      2.7065
    TRIAL :  cpu time     85.3818: real time     85.8381
    CORREC:  cpu time     86.5477: real time     87.0238
    CHARGE:  cpu time      0.2661: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    175.1262: real time    176.0749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2339238E-01  (-0.4424454E-02)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842272 magnetization       3.5745079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.68643808
  -exchange      EXHF   =      4799.90364719
  -V(xc)+E(xc)   XCENC  =      1966.97824861
  PAW double counting   =    318851.03374210  -317973.49883804
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.39225369
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16940666 eV

  energy without entropy =    -2095.14119718  energy(sigma->0) =    -2095.15530192
  exchange ACFDT corr.  =        -0.60538826  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2296: real time      0.2310
    SETDIJ:  cpu time      2.6918: real time      2.7047
    TRIAL :  cpu time     85.4330: real time     85.8969
    CORREC:  cpu time    102.8433: real time    103.7539
    CHARGE:  cpu time      0.2495: real time      0.2506
    --------------------------------------------
      LOOP:  cpu time    191.4571: real time    192.8503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4425582E-02  (-0.6430242E-03)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9841959 magnetization       3.5744380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.86688716
  -exchange      EXHF   =      4799.91653234
  -V(xc)+E(xc)   XCENC  =      1966.98448967
  PAW double counting   =    318865.16558326  -317987.62906605
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23696953
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17383224 eV

  energy without entropy =    -2095.14562276  energy(sigma->0) =    -2095.15972750
  exchange ACFDT corr.  =        -0.60535440  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2304: real time      0.2316
    SETDIJ:  cpu time      2.6868: real time      2.6978
    TRIAL :  cpu time     85.1785: real time     85.6575
    CORREC:  cpu time     86.5870: real time     87.0497
    CHARGE:  cpu time      0.2598: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    174.9540: real time    175.9125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6429229E-03  (-0.1445081E-03)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9841731 magnetization       3.5743800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.85140193
  -exchange      EXHF   =      4799.91320324
  -V(xc)+E(xc)   XCENC  =      1966.98298631
  PAW double counting   =    318867.06157614  -317989.52621035
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24711382
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17447516 eV

  energy without entropy =    -2095.14626568  energy(sigma->0) =    -2095.16037042
  exchange ACFDT corr.  =        -0.60534058  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2282: real time      0.2294
    SETDIJ:  cpu time      2.6849: real time      2.6967
    TRIAL :  cpu time     85.4261: real time     85.8962
    CORREC:  cpu time     86.5368: real time     86.9816
    CHARGE:  cpu time      0.2664: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time    175.1530: real time    176.0841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444763E-03  (-0.3474688E-04)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842038 magnetization       3.5743536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.84416097
  -exchange      EXHF   =      4799.91228794
  -V(xc)+E(xc)   XCENC  =      1966.98256113
  PAW double counting   =    318865.16440479  -317987.62866551
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25353226
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17461964 eV

  energy without entropy =    -2095.14641016  energy(sigma->0) =    -2095.16051490
  exchange ACFDT corr.  =        -0.60535921  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2286: real time      0.2298
    SETDIJ:  cpu time      2.6858: real time      2.6964
    TRIAL :  cpu time     94.7597: real time    100.0211
    CORREC:  cpu time     86.3587: real time     86.8318
    CHARGE:  cpu time      0.2654: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    184.2993: real time    190.0592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468019E-04  (-0.1189747E-04)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842379 magnetization       3.5743403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.84886170
  -exchange      EXHF   =      4799.91263933
  -V(xc)+E(xc)   XCENC  =      1966.98274152
  PAW double counting   =    318863.23922150  -317985.70315534
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24972488
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17465432 eV

  energy without entropy =    -2095.14644484  energy(sigma->0) =    -2095.16054958
  exchange ACFDT corr.  =        -0.60537405  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2301: real time      0.2313
    SETDIJ:  cpu time      2.6958: real time      2.7066
    TRIAL :  cpu time     85.4039: real time     85.8466
    CORREC:  cpu time     86.4881: real time     86.9532
    CHARGE:  cpu time      0.2655: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    175.0842: real time    176.0175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187798E-04  (-0.5091324E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842433 magnetization       3.5743268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.85345117
  -exchange      EXHF   =      4799.91282842
  -V(xc)+E(xc)   XCENC  =      1966.98285816
  PAW double counting   =    318862.35594024  -317984.81998197
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24534513
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17466620 eV

  energy without entropy =    -2095.14645672  energy(sigma->0) =    -2095.16056146
  exchange ACFDT corr.  =        -0.60539187  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2295: real time      0.2306
    SETDIJ:  cpu time      2.7062: real time      2.7200
    TRIAL :  cpu time     85.3622: real time     85.8247
    CORREC:  cpu time     90.4145: real time     90.8971
    CHARGE:  cpu time      0.2612: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    178.9750: real time    179.9481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5095188E-05  (-0.2653810E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842353 magnetization       3.5743142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.85323654
  -exchange      EXHF   =      4799.91264868
  -V(xc)+E(xc)   XCENC  =      1966.98278905
  PAW double counting   =    318862.48616827  -317984.95019455
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24533144
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17467129 eV

  energy without entropy =    -2095.14646181  energy(sigma->0) =    -2095.16056655
  exchange ACFDT corr.  =        -0.60541778  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2288: real time      0.2300
    SETDIJ:  cpu time      2.6953: real time      2.7058
    TRIAL :  cpu time     85.4023: real time     85.8681
    CORREC:  cpu time     86.4821: real time     86.9399
    CHARGE:  cpu time      0.2648: real time      0.2660
    --------------------------------------------
      LOOP:  cpu time    175.0855: real time    176.0242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656535E-05  (-0.1173199E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842363 magnetization       3.5743094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.85287452
  -exchange      EXHF   =      4799.91253101
  -V(xc)+E(xc)   XCENC  =      1966.98273686
  PAW double counting   =    318862.95668980  -317985.42062186
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24562048
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17467395 eV

  energy without entropy =    -2095.14646447  energy(sigma->0) =    -2095.16056921
  exchange ACFDT corr.  =        -0.60545123  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2273: real time      0.2284
    SETDIJ:  cpu time      2.6903: real time      2.7009
    TRIAL :  cpu time     85.6444: real time     86.0789
    CORREC:  cpu time     86.6007: real time     87.0385
    CHARGE:  cpu time      0.2647: real time      0.2660
    --------------------------------------------
      LOOP:  cpu time    175.4348: real time    176.3221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173177E-05  (-0.5687077E-06)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842395 magnetization       3.5743083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.85308450
  -exchange      EXHF   =      4799.91252745
  -V(xc)+E(xc)   XCENC  =      1966.98273350
  PAW double counting   =    318863.24728515  -317985.71122985
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24539212
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17467512 eV

  energy without entropy =    -2095.14646564  energy(sigma->0) =    -2095.16057038
  exchange ACFDT corr.  =        -0.60548411  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2304: real time      0.2315
    SETDIJ:  cpu time      2.7786: real time      2.7902
    TRIAL :  cpu time     85.5555: real time     85.9940
    CORREC:  cpu time     86.8801: real time     87.4863
    EDDIAG:  cpu time     83.5193: real time     83.9459
    CHARGE:  cpu time      0.2907: real time      0.2920
    --------------------------------------------
      LOOP:  cpu time    259.2555: real time    260.7465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5693037E-06  (-0.3116039E-06)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842389 magnetization       3.5743073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42390.25702437
  -Hartree energ DENC   =    -27110.85376831
  -exchange      EXHF   =      4799.91267535
  -V(xc)+E(xc)   XCENC  =      1966.98276520
  PAW double counting   =    318863.37862931  -317985.84258186
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24481824
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17467569 eV

  energy without entropy =    -2095.14646621  energy(sigma->0) =    -2095.16057095
  exchange ACFDT corr.  =        -0.60551653  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8930


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2736       2  -5.0917       3  -5.2839       4  -5.1759       5  -5.1210
       6  -5.1762       7  -5.1381       8  -5.2865       9  -5.2572      10  -5.1544
      11  -5.1728      12  -5.0847      13  -5.2028      14  -5.2279      15  -5.1011
      16  -5.2712      17 -70.7276      18 -70.7392      19 -70.6876      20 -70.7358
      21 -71.2235      22 -70.6807      23 -70.6994      24 -70.7312      25 -70.6815
      26 -70.8914      27 -70.7366      28 -70.6960      29 -70.7252      30 -70.7785
      31 -71.0969      32 -81.9751      33 -82.0233      34 -82.0747      35 -82.1065
      36 -82.0046      37 -81.9616      38 -82.0378      39 -82.0157      40 -82.0992
      41 -82.0915      42 -81.9693      43 -81.9409      44 -82.0733      45 -82.1650
      46 -81.9769      47 -81.9750      48 -82.0705      49 -82.1439      50 -81.9579
      51 -81.9924      52 -82.1514      53 -82.0049      54 -81.9555      55 -81.9541
      56 -81.9775      57 -81.9795      58 -82.0993      59 -81.9976      60 -81.9946
      61 -81.9884      62 -82.0356      63 -82.1394      64 -82.0339      65 -81.6623
      66 -81.6190      67 -81.6162      68 -81.6633      69 -81.8380      70 -81.5999
      71 -81.6084      72 -81.6244      73 -81.5658      74 -82.0807      75 -81.6480
      76 -81.6073      77 -81.6165      78 -81.6596      79 -82.3102      80 -63.4649
      81 -63.6500      82 -63.3709      83 -63.3807      84 -63.8400      85 -63.5323
      86 -63.4155      87 -63.3704      88 -63.3850      89 -63.4335      90 -63.4709
      91 -63.6246      92 -63.4185      93 -63.3651      94 -63.5055      95 -63.4250
      96 -64.5257      97 -64.3372      98 -64.2303      99 -64.2374     100 -64.3188
     101 -64.3744     102 -64.2130     103 -64.2262     104 -64.2384     105 -64.2070
     106 -64.5835     107 -64.2555     108 -64.2341     109 -64.2421     110 -64.2855
     111 -64.6909     112 -63.3859     113 -63.8934     114 -63.2883     115 -63.3439
     116 -63.7338     117 -63.3491     118 -63.2934     119 -63.2876     120 -63.3027
     121 -63.3307     122 -63.3867     123 -63.3951     124 -63.3432     125 -63.3043
     126 -63.4817     127 -63.4142     128 -64.3886     129 -64.2090     130 -64.1139
     131 -64.1435     132 -64.1665     133 -64.2465     134 -64.1215     135 -64.0998
     136 -64.1110     137 -64.0690     138 -64.4460     139 -64.1848     140 -64.1130
     141 -64.1128     142 -64.2055     143 -64.5899     144 -64.3201     145 -63.1050
     146 -63.0987     147 -63.0718     148 -63.1174     149 -63.4751     150 -63.0533
     151 -63.0767     152 -63.1025     153 -63.0326     154 -63.4225     155 -63.1000
     156 -63.0669     157 -63.0895     158 -63.1241     159 -64.1410     160 -64.1751
     161 -64.2625     162 -64.1700     163 -64.1859     164 -64.2270     165 -64.1408
     166 -64.1455     167 -64.1503     168 -64.2013     169 -64.1772     170 -64.1674
     171 -64.1145     172 -64.2118     173 -64.2265     174 -64.1407     175 -64.1998
     176 -63.0912     177 -63.0220     178 -64.3832     179 -63.1172     180 -63.0469
     181 -63.0671     182 -63.1104     183 -64.5935     184 -63.4097     185 -63.1154
     186 -63.0788     187 -63.0498     188 -63.1134     189 -63.3740     190 -63.0425
     191 -63.0787     192 -64.2364     193 -64.2078     194 -64.3210     195 -64.2729
     196 -64.2114     197 -64.2169     198 -64.2525     199 -64.3255     200 -64.3122
     201 -64.3818     202 -64.1800     203 -64.2011     204 -64.3802     205 -64.2863
     206 -64.1903     207 -64.1998     208 -42.7409



 E-fermi :  -1.3229     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.2811018268

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8315      1.00000
      2     -23.7604      1.00000
      3     -23.7151      1.00000
      4     -23.6920      1.00000
      5     -23.6021      1.00000
      6     -23.5927      1.00000
      7     -23.5484      1.00000
      8     -23.5439      1.00000
      9     -23.4770      1.00000
     10     -23.3830      1.00000
     11     -23.3387      1.00000
     12     -23.2860      1.00000
     13     -23.2751      1.00000
     14     -23.2567      1.00000
     15     -23.2397      1.00000
     16     -23.2200      1.00000
     17     -23.0509      1.00000
     18     -23.0291      1.00000
     19     -23.0213      1.00000
     20     -22.9970      1.00000
     21     -22.9908      1.00000
     22     -22.9780      1.00000
     23     -22.9669      1.00000
     24     -22.9554      1.00000
     25     -22.9505      1.00000
     26     -22.9405      1.00000
     27     -22.9250      1.00000
     28     -22.9211      1.00000
     29     -22.7066      1.00000
     30     -22.6242      1.00000
     31     -22.5758      1.00000
     32     -22.5449      1.00000
     33     -22.4508      1.00000
     34     -22.4029      1.00000
     35     -22.3778      1.00000
     36     -22.3449      1.00000
     37     -22.3396      1.00000
     38     -22.3333      1.00000
     39     -22.3169      1.00000
     40     -22.3109      1.00000
     41     -22.2943      1.00000
     42     -22.2852      1.00000
     43     -22.2682      1.00000
     44     -22.2560      1.00000
     45     -22.1470      1.00000
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    635       9.8129      0.00000
    636       9.8172      0.00000
    637       9.8182      0.00000
    638       9.8413      0.00000
    639       9.8704      0.00000
    640       9.8858      0.00000
    641       9.9259      0.00000
    642       9.9284      0.00000
    643       9.9415      0.00000
    644       9.9781      0.00000
    645       9.9844      0.00000
    646      10.0317      0.00000
    647      10.0824      0.00000
    648      10.1004      0.00000
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    651      10.1735      0.00000
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    655      10.2523      0.00000
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    661      10.3418      0.00000
    662      10.3571      0.00000
    663      10.3806      0.00000
    664      10.3861      0.00000
    665      10.4078      0.00000
    666      10.4167      0.00000
    667      10.4967      0.00000
    668      10.5199      0.00000
    669      10.5335      0.00000
    670      10.5520      0.00000
    671      10.5572      0.00000
    672      10.5621      0.00000
    673      10.5683      0.00000
    674      10.5856      0.00000
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    693      10.9610      0.00000
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    695      11.0108      0.00000
    696      11.0140      0.00000
    697      11.0246      0.00000
    698      11.0469      0.00000
    699      11.1055      0.00000
    700      11.1726      0.00000
    701      11.1753      0.00000
    702      11.1920      0.00000
    703      11.2048      0.00000
    704      11.2150      0.00000
    705      11.2341      0.00000
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    723      11.6022      0.00000
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    730      11.7453      0.00000
    731      11.8081      0.00000
    732      11.8101      0.00000
    733      11.8358      0.00000
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    736      11.8546      0.00000
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    766      12.3089      0.00000
    767      12.3528      0.00000
    768      12.4421      0.00000
 Fermi energy:        -1.3229076802

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7942      1.00000
      2     -23.7580      1.00000
      3     -23.7170      1.00000
      4     -23.6860      1.00000
      5     -23.5951      1.00000
      6     -23.5909      1.00000
      7     -23.5480      1.00000
      8     -23.5397      1.00000
      9     -23.4279      1.00000
     10     -23.3915      1.00000
     11     -23.3434      1.00000
     12     -23.2823      1.00000
     13     -23.2684      1.00000
     14     -23.2532      1.00000
     15     -23.2357      1.00000
     16     -23.2162      1.00000
     17     -23.0407      1.00000
     18     -23.0234      1.00000
     19     -23.0134      1.00000
     20     -23.0017      1.00000
     21     -22.9909      1.00000
     22     -22.9732      1.00000
     23     -22.9588      1.00000
     24     -22.9538      1.00000
     25     -22.9511      1.00000
     26     -22.9372      1.00000
     27     -22.9229      1.00000
     28     -22.9152      1.00000
     29     -22.6429      1.00000
     30     -22.6204      1.00000
     31     -22.5762      1.00000
     32     -22.5394      1.00000
     33     -22.4324      1.00000
     34     -22.3885      1.00000
     35     -22.3664      1.00000
     36     -22.3418      1.00000
     37     -22.3355      1.00000
     38     -22.3291      1.00000
     39     -22.3135      1.00000
     40     -22.3082      1.00000
     41     -22.2965      1.00000
     42     -22.2830      1.00000
     43     -22.2681      1.00000
     44     -22.2469      1.00000
     45     -21.9761      1.00000
     46     -21.9558      1.00000
     47     -21.9097      1.00000
     48     -21.8690      1.00000
     49     -21.8632      1.00000
     50     -21.8544      1.00000
     51     -21.8444      1.00000
     52     -21.8254      1.00000
     53     -21.8190      1.00000
     54     -21.8180      1.00000
     55     -21.8157      1.00000
     56     -21.8120      1.00000
     57     -21.7911      1.00000
     58     -21.7893      1.00000
     59     -21.7872      1.00000
     60     -21.7812      1.00000
     61     -21.7682      1.00000
     62     -21.7568      1.00000
     63     -21.7482      1.00000
     64     -21.7422      1.00000
     65     -21.7388      1.00000
     66     -21.7280      1.00000
     67     -21.6224      1.00000
     68     -21.5811      1.00000
     69     -21.5511      1.00000
     70     -21.4966      1.00000
     71     -21.4718      1.00000
     72     -21.4494      1.00000
     73     -21.4278      1.00000
     74     -21.4033      1.00000
     75     -21.3827      1.00000
     76     -21.3665      1.00000
     77     -21.3600      1.00000
     78     -21.3344      1.00000
     79     -21.3148      1.00000
     80     -21.2776      1.00000
     81     -21.2760      1.00000
     82     -21.2691      1.00000
     83     -21.2517      1.00000
     84     -21.2369      1.00000
     85     -21.1885      1.00000
     86     -21.1753      1.00000
     87     -21.1510      1.00000
     88     -21.1325      1.00000
     89     -21.1015      1.00000
     90     -21.0774      1.00000
     91     -21.0663      1.00000
     92     -21.0605      1.00000
     93     -21.0478      1.00000
     94     -21.0387      1.00000
     95     -21.0110      1.00000
     96     -21.0025      1.00000
     97     -20.9982      1.00000
     98     -20.9845      1.00000
     99     -20.9789      1.00000
    100     -20.9708      1.00000
    101     -20.9662      1.00000
    102     -20.9583      1.00000
    103     -20.9483      1.00000
    104     -20.9480      1.00000
    105     -20.9163      1.00000
    106     -20.9040      1.00000
    107     -20.9027      1.00000
    108     -20.8962      1.00000
    109     -20.8861      1.00000
    110     -20.8746      1.00000
    111     -20.8677      1.00000
    112     -20.8642      1.00000
    113     -20.8601      1.00000
    114     -20.8439      1.00000
    115     -20.8238      1.00000
    116     -20.8111      1.00000
    117     -20.7305      1.00000
    118     -20.7259      1.00000
    119     -20.6842      1.00000
    120     -20.6710      1.00000
    121     -20.6438      1.00000
    122     -20.6369      1.00000
    123     -20.5414      1.00000
    124     -20.5400      1.00000
    125     -20.5093      1.00000
    126     -20.4980      1.00000
    127     -20.4711      1.00000
    128     -20.4609      1.00000
    129     -13.5668      1.00000
    130     -13.5620      1.00000
    131     -13.5520      1.00000
    132     -13.5446      1.00000
    133     -13.5364      1.00000
    134     -13.5349      1.00000
    135     -13.5306      1.00000
    136     -13.5237      1.00000
    137     -13.5145      1.00000
    138     -13.5097      1.00000
    139     -13.5059      1.00000
    140     -13.4998      1.00000
    141     -13.4989      1.00000
    142     -13.4868      1.00000
    143     -13.4841      1.00000
    144     -13.4810      1.00000
    145     -13.4775      1.00000
    146     -13.4627      1.00000
    147     -13.4618      1.00000
    148     -13.4577      1.00000
    149     -13.4560      1.00000
    150     -13.4505      1.00000
    151     -13.4373      1.00000
    152     -13.4356      1.00000
    153     -13.4318      1.00000
    154     -13.4310      1.00000
    155     -13.4262      1.00000
    156     -13.4202      1.00000
    157     -13.4099      1.00000
    158     -13.4028      1.00000
    159     -13.3992      1.00000
    160     -13.3922      1.00000
    161     -13.3870      1.00000
    162     -13.3806      1.00000
    163     -13.3796      1.00000
    164     -13.3763      1.00000
    165     -13.3754      1.00000
    166     -13.3724      1.00000
    167     -13.3643      1.00000
    168     -13.3594      1.00000
    169     -13.3570      1.00000
    170     -13.3451      1.00000
    171     -13.3386      1.00000
    172     -13.3385      1.00000
    173     -13.3252      1.00000
    174     -13.3081      1.00000
    175     -13.2965      1.00000
    176     -13.2887      1.00000
    177     -11.5734      1.00000
    178     -11.4619      1.00000
    179     -11.3783      1.00000
    180     -11.3422      1.00000
    181     -10.9596      1.00000
    182     -10.9427      1.00000
    183     -10.8348      1.00000
    184     -10.8155      1.00000
    185     -10.8087      1.00000
    186     -10.7777      1.00000
    187     -10.7120      1.00000
    188     -10.7024      1.00000
    189     -10.6542      1.00000
    190     -10.5932      1.00000
    191     -10.5463      1.00000
    192     -10.4912      1.00000
    193     -10.1698      1.00000
    194     -10.1185      1.00000
    195     -10.0990      1.00000
    196     -10.0523      1.00000
    197     -10.0346      1.00000
    198      -9.9966      1.00000
    199      -9.9517      1.00000
    200      -9.9069      1.00000
    201      -9.8350      1.00000
    202      -9.8127      1.00000
    203      -9.7714      1.00000
    204      -9.7658      1.00000
    205      -9.2593      1.00000
    206      -9.0579      1.00000
    207      -8.9985      1.00000
    208      -8.9604      1.00000
    209      -8.9168      1.00000
    210      -8.8873      1.00000
    211      -8.8252      1.00000
    212      -8.8194      1.00000
    213      -8.7924      1.00000
    214      -8.7779      1.00000
    215      -8.7611      1.00000
    216      -8.6658      1.00000
    217      -8.6172      1.00000
    218      -8.4764      1.00000
    219      -8.4158      1.00000
    220      -8.3728      1.00000
    221      -8.2178      1.00000
    222      -8.1905      1.00000
    223      -8.1378      1.00000
    224      -8.0863      1.00000
    225      -8.0413      1.00000
    226      -8.0056      1.00000
    227      -7.9886      1.00000
    228      -7.9712      1.00000
    229      -7.9597      1.00000
    230      -7.9104      1.00000
    231      -7.8986      1.00000
    232      -7.8849      1.00000
    233      -7.8559      1.00000
    234      -7.8373      1.00000
    235      -7.8157      1.00000
    236      -7.8106      1.00000
    237      -7.7847      1.00000
    238      -7.7718      1.00000
    239      -7.7220      1.00000
    240      -7.7100      1.00000
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    242      -7.6821      1.00000
    243      -7.6304      1.00000
    244      -7.5883      1.00000
    245      -7.5581      1.00000
    246      -7.5503      1.00000
    247      -7.5238      1.00000
    248      -7.5007      1.00000
    249      -7.4699      1.00000
    250      -7.4510      1.00000
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    252      -7.3992      1.00000
    253      -7.3572      1.00000
    254      -7.3486      1.00000
    255      -7.3314      1.00000
    256      -7.2680      1.00000
    257      -7.1385      1.00000
    258      -7.0175      1.00000
    259      -6.8781      1.00000
    260      -6.8535      1.00000
    261      -6.8072      1.00000
    262      -6.7924      1.00000
    263      -6.7810      1.00000
    264      -6.7697      1.00000
    265      -6.7633      1.00000
    266      -6.7396      1.00000
    267      -6.7191      1.00000
    268      -6.6963      1.00000
    269      -6.6833      1.00000
    270      -6.6642      1.00000
    271      -6.6487      1.00000
    272      -6.6193      1.00000
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    274      -6.5794      1.00000
    275      -6.5491      1.00000
    276      -6.5460      1.00000
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    279      -6.4957      1.00000
    280      -6.4639      1.00000
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    289      -6.2732      1.00000
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    300      -6.0504      1.00000
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    304      -5.9806      1.00000
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    315      -5.5077      1.00000
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    453      -3.3531      1.00000
    454      -3.3252      1.00000
    455      -3.3125      1.00000
    456      -3.3048      1.00000
    457      -3.2809      1.00000
    458      -3.2728      1.00000
    459      -3.2586      1.00000
    460      -3.2503      1.00000
    461      -3.2412      1.00000
    462      -3.2269      1.00000
    463      -3.2222      1.00000
    464      -3.2103      1.00000
    465      -3.2047      1.00000
    466      -3.1905      1.00000
    467      -3.1856      1.00000
    468      -3.1603      1.00000
    469      -3.1478      1.00000
    470      -3.1418      1.00000
    471      -3.1263      1.00000
    472      -3.1100      1.00000
    473      -3.0998      1.00000
    474      -3.0890      1.00000
    475      -3.0756      1.00000
    476      -3.0626      1.00000
    477      -3.0513      1.00000
    478      -3.0455      1.00000
    479      -3.0291      1.00000
    480      -3.0182      1.00000
    481      -3.0117      1.00000
    482      -3.0048      1.00000
    483      -2.9966      1.00000
    484      -2.9822      1.00000
    485      -2.9651      1.00000
    486      -2.9635      1.00000
    487      -2.9411      1.00000
    488      -2.9198      1.00000
    489      -2.9050      1.00000
    490      -2.8954      1.00000
    491      -2.8814      1.00000
    492      -2.8692      1.00000
    493      -2.8473      1.00000
    494      -2.8448      1.00000
    495      -2.8351      1.00000
    496      -2.8276      1.00000
    497      -2.8180      1.00000
    498      -2.8037      1.00000
    499      -2.7990      1.00000
    500      -2.7927      1.00000
    501      -2.7632      1.00000
    502      -2.7629      1.00000
    503      -2.7481      1.00000
    504      -2.7424      1.00000
    505      -2.7310      1.00000
    506      -2.7172      1.00000
    507      -2.7105      1.00000
    508      -2.7025      1.00000
    509      -2.6891      1.00000
    510      -2.6655      1.00000
    511      -2.6513      1.00000
    512      -2.6379      1.00000
    513      -2.6243      1.00000
    514      -2.6171      1.00000
    515      -2.6029      1.00000
    516      -2.5820      1.00000
    517      -2.5707      1.00000
    518      -2.5575      1.00000
    519      -2.5457      1.00000
    520      -2.5397      1.00000
    521      -2.5267      1.00000
    522      -2.5226      1.00000
    523      -2.5057      1.00000
    524      -2.4991      1.00000
    525      -2.4881      1.00000
    526      -2.4748      1.00000
    527      -2.4550      1.00000
    528      -2.4436      1.00000
    529      -2.4387      1.00000
    530      -2.4295      1.00000
    531      -2.4214      1.00000
    532      -2.3861      1.00000
    533      -2.3806      1.00000
    534      -2.3692      1.00000
    535      -2.3288      1.00000
    536      -2.3048      1.00000
    537      -2.3000      1.00000
    538      -2.2868      1.00000
    539      -2.2688      1.00000
    540      -2.2357      1.00000
    541      -2.2227      1.00000
    542      -2.2000      1.00000
    543      -2.1764      1.00000
    544      -2.1512      1.00000
    545      -2.1083      1.00000
    546      -2.0790      1.00000
    547      -2.0693      1.00000
    548      -1.9958      1.00000
    549      -1.9844      1.00000
    550      -1.9228      1.00000
    551      -1.9113      1.00000
    552      -1.8960      1.00000
    553      -1.8892      1.00000
    554      -1.8792      1.00000
    555      -1.8667      1.00000
    556      -1.8411      1.00000
    557      -1.8198      1.00000
    558      -1.7733      1.00000
    559      -1.7564      1.00000
    560      -1.3227      0.50000
    561       3.9528      0.00000
    562       4.0035      0.00000
    563       4.4152      0.00000
    564       4.4483      0.00000
    565       4.5785      0.00000
    566       5.8314      0.00000
    567       7.0537      0.00000
    568       7.1374      0.00000
    569       7.1619      0.00000
    570       7.1855      0.00000
    571       7.2168      0.00000
    572       7.2536      0.00000
    573       7.3163      0.00000
    574       7.3923      0.00000
    575       7.4235      0.00000
    576       7.5370      0.00000
    577       7.5565      0.00000
    578       7.5715      0.00000
    579       7.9466      0.00000
    580       8.2885      0.00000
    581       8.3469      0.00000
    582       8.3924      0.00000
    583       8.3974      0.00000
    584       8.4202      0.00000
    585       8.4433      0.00000
    586       8.4651      0.00000
    587       8.5629      0.00000
    588       8.5756      0.00000
    589       8.6051      0.00000
    590       8.6534      0.00000
    591       8.7021      0.00000
    592       8.7843      0.00000
    593       8.8460      0.00000
    594       8.8672      0.00000
    595       8.8819      0.00000
    596       8.9805      0.00000
    597       9.0117      0.00000
    598       9.0809      0.00000
    599       9.1203      0.00000
    600       9.1234      0.00000
    601       9.1706      0.00000
    602       9.2048      0.00000
    603       9.2378      0.00000
    604       9.2519      0.00000
    605       9.2676      0.00000
    606       9.2698      0.00000
    607       9.2904      0.00000
    608       9.2932      0.00000
    609       9.3342      0.00000
    610       9.3642      0.00000
    611       9.3741      0.00000
    612       9.4027      0.00000
    613       9.4109      0.00000
    614       9.4132      0.00000
    615       9.4190      0.00000
    616       9.4323      0.00000
    617       9.4751      0.00000
    618       9.4995      0.00000
    619       9.5025      0.00000
    620       9.5425      0.00000
    621       9.5858      0.00000
    622       9.6064      0.00000
    623       9.6154      0.00000
    624       9.6426      0.00000
    625       9.6641      0.00000
    626       9.6840      0.00000
    627       9.7068      0.00000
    628       9.7282      0.00000
    629       9.7423      0.00000
    630       9.7579      0.00000
    631       9.7767      0.00000
    632       9.7882      0.00000
    633       9.8013      0.00000
    634       9.8096      0.00000
    635       9.8190      0.00000
    636       9.8231      0.00000
    637       9.8376      0.00000
    638       9.8494      0.00000
    639       9.8764      0.00000
    640       9.8976      0.00000
    641       9.9334      0.00000
    642       9.9413      0.00000
    643       9.9519      0.00000
    644       9.9828      0.00000
    645       9.9929      0.00000
    646      10.0638      0.00000
    647      10.0943      0.00000
    648      10.1058      0.00000
    649      10.1303      0.00000
    650      10.1368      0.00000
    651      10.1826      0.00000
    652      10.2034      0.00000
    653      10.2168      0.00000
    654      10.2398      0.00000
    655      10.2641      0.00000
    656      10.2651      0.00000
    657      10.3193      0.00000
    658      10.3261      0.00000
    659      10.3304      0.00000
    660      10.3398      0.00000
    661      10.3615      0.00000
    662      10.3677      0.00000
    663      10.3879      0.00000
    664      10.3967      0.00000
    665      10.4197      0.00000
    666      10.4338      0.00000
    667      10.5066      0.00000
    668      10.5257      0.00000
    669      10.5403      0.00000
    670      10.5616      0.00000
    671      10.5689      0.00000
    672      10.5714      0.00000
    673      10.5781      0.00000
    674      10.5969      0.00000
    675      10.6101      0.00000
    676      10.6197      0.00000
    677      10.6552      0.00000
    678      10.6790      0.00000
    679      10.6888      0.00000
    680      10.7041      0.00000
    681      10.7132      0.00000
    682      10.7168      0.00000
    683      10.7554      0.00000
    684      10.7706      0.00000
    685      10.8167      0.00000
    686      10.8698      0.00000
    687      10.8957      0.00000
    688      10.8964      0.00000
    689      10.9195      0.00000
    690      10.9443      0.00000
    691      10.9511      0.00000
    692      10.9646      0.00000
    693      10.9690      0.00000
    694      11.0091      0.00000
    695      11.0159      0.00000
    696      11.0310      0.00000
    697      11.0392      0.00000
    698      11.0569      0.00000
    699      11.1298      0.00000
    700      11.1775      0.00000
    701      11.1813      0.00000
    702      11.1981      0.00000
    703      11.2146      0.00000
    704      11.2264      0.00000
    705      11.2415      0.00000
    706      11.2738      0.00000
    707      11.2772      0.00000
    708      11.3143      0.00000
    709      11.3494      0.00000
    710      11.3816      0.00000
    711      11.4035      0.00000
    712      11.4175      0.00000
    713      11.4228      0.00000
    714      11.4340      0.00000
    715      11.4731      0.00000
    716      11.4893      0.00000
    717      11.5120      0.00000
    718      11.5208      0.00000
    719      11.5322      0.00000
    720      11.5378      0.00000
    721      11.5518      0.00000
    722      11.6018      0.00000
    723      11.6070      0.00000
    724      11.6379      0.00000
    725      11.6511      0.00000
    726      11.6618      0.00000
    727      11.6755      0.00000
    728      11.6965      0.00000
    729      11.7515      0.00000
    730      11.7567      0.00000
    731      11.8099      0.00000
    732      11.8181      0.00000
    733      11.8438      0.00000
    734      11.8584      0.00000
    735      11.8609      0.00000
    736      11.8643      0.00000
    737      11.8761      0.00000
    738      11.8786      0.00000
    739      11.9119      0.00000
    740      11.9294      0.00000
    741      11.9408      0.00000
    742      11.9629      0.00000
    743      11.9675      0.00000
    744      11.9740      0.00000
    745      12.0021      0.00000
    746      12.0131      0.00000
    747      12.0194      0.00000
    748      12.0355      0.00000
    749      12.0476      0.00000
    750      12.0523      0.00000
    751      12.0760      0.00000
    752      12.0894      0.00000
    753      12.1000      0.00000
    754      12.1086      0.00000
    755      12.1396      0.00000
    756      12.1514      0.00000
    757      12.1592      0.00000
    758      12.1796      0.00000
    759      12.1929      0.00000
    760      12.2299      0.00000
    761      12.2317      0.00000
    762      12.2437      0.00000
    763      12.2637      0.00000
    764      12.2770      0.00000
    765      12.2927      0.00000
    766      12.3108      0.00000
    767      12.3653      0.00000
    768      12.4188      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.050  -0.146  -0.758  -0.056   0.134  -0.003   0.002   0.012  -0.006   0.025  -0.005   0.002
  0.050   2.594  -0.014  -0.055  -0.617   0.010  -0.070   0.001  -0.005   0.024  -0.017   0.000  -0.008
 -0.146  -0.014   2.511   0.134   0.010  -0.538   0.040  -0.001  -0.018  -0.005  -0.012  -0.026   0.009
 -0.758  -0.055   0.134   0.780   0.062  -0.121   0.007   0.000  -0.009   0.003  -0.022   0.004  -0.001
 -0.056  -0.617   0.010   0.062   0.652  -0.006   0.078   0.004   0.004  -0.024   0.014   0.001   0.006
  0.134   0.010  -0.538  -0.121  -0.006   0.576  -0.044  -0.002   0.014   0.004   0.010   0.020  -0.007
 -0.003  -0.070   0.040   0.007   0.078  -0.044   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.014  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.006   0.024  -0.005   0.003  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.025  -0.017  -0.012  -0.022   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.002  -0.008   0.009  -0.001   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.032   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.894
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.690
   35        0.663   1.023   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.694
   41        0.663   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.666   1.028   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.691
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.698   0.000   5.256
   86        1.557   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.287
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.264
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.262
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.299
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.305
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.684   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.686   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.640   0.000   5.206
  160        1.561   3.725   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.693   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.252
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.693   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.297
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.711   5.776   6.949
--------------------------------------------------
tot        238.812 628.505   6.276 873.594



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.001   0.026   0.000   0.026
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.129   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.226   0.000   0.231
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.012   0.000   0.012
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.085   4.166
--------------------------------------------------
tot          0.061   0.660   4.084   4.805

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    177.2874: real time    178.2382
    FORNL :  cpu time      1.9947: real time      2.0039
    STRESS:  cpu time      6.1006: real time      6.1299
    FORCOR:  cpu time      3.6845: real time      3.7015
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14522.28815-13332.08341-14536.54699   329.43089  -218.45193   891.60067
  Hartree  8696.35018  9749.73238  8664.77135   206.43758  -168.22474   708.80736
  E(xc)   -3261.05193 -3256.99206 -3259.90516    -0.99610    -0.06211     0.28593
  Local  -10019.48707-12237.31549 -9948.45606  -530.99298   391.34602 -1596.88720
  n-local  -530.47964  -581.73978  -550.74463    13.12753     0.15107    -3.29921
  augment   651.94638   657.56614   653.61897    -3.85699     0.20150    -0.84337
  Kinetic 19621.28767 19629.07311 19621.52736   -10.95803     7.18294    -1.34001
  Fock    -3082.90246 -3078.46167 -3082.23154     0.36916    -1.34220     0.93970
  -------------------------------------------------------------------------------------
  Total     -49.40463   -53.00040   -40.74632     2.56105    10.80054    -0.73613
  in kB     -26.11730   -28.01817   -21.54016     1.35388     5.70960    -0.38915
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E+01 -.166E+02 0.316E+02   -.375E+01 0.169E+02 -.310E+02   0.261E+00 -.155E+00 -.461E+00
   0.245E+01 -.618E+01 0.198E+02   -.281E+01 0.594E+01 -.193E+02   0.265E+00 0.182E+00 -.371E+00
   -.441E+01 0.123E+02 0.299E+02   0.445E+01 -.130E+02 -.296E+02   0.325E-02 0.504E+00 -.289E+00
   0.798E+00 -.912E+01 0.299E+02   -.131E+01 0.865E+01 -.294E+02   0.340E+00 0.327E+00 -.389E+00
   0.495E+01 -.648E+01 0.306E+02   -.524E+01 0.628E+01 -.300E+02   0.208E+00 0.154E+00 -.455E+00
   0.479E+01 0.124E+00 0.245E+02   -.509E+01 -.796E-01 -.240E+02   0.223E+00 -.472E-02 -.407E+00
   0.457E+01 -.409E+01 0.278E+02   -.510E+01 0.371E+01 -.273E+02   0.364E+00 0.273E+00 -.374E+00
   0.114E+02 -.115E+02 0.261E+02   -.112E+02 0.107E+02 -.256E+02   -.575E-01 0.503E+00 -.334E+00
   -.257E+00 0.209E+01 -.212E+02   0.497E+00 -.176E+01 0.209E+02   -.180E+00 -.248E+00 0.265E+00
   -.578E+00 0.780E+01 -.281E+02   0.840E+00 -.749E+01 0.277E+02   -.193E+00 -.223E+00 0.343E+00
   -.378E+01 0.845E+01 -.266E+02   0.408E+01 -.840E+01 0.259E+02   -.212E+00 -.506E-01 0.514E+00
   -.326E+01 0.564E+01 -.264E+02   0.358E+01 -.540E+01 0.259E+02   -.236E+00 -.186E+00 0.405E+00
   -.788E+01 0.163E+01 -.224E+02   0.825E+01 -.128E+01 0.220E+02   -.269E+00 -.250E+00 0.326E+00
   -.160E+02 0.144E+02 -.505E+02   0.162E+02 -.139E+02 0.501E+02   -.162E+00 -.337E+00 0.275E+00
   -.373E+01 0.810E+01 -.267E+02   0.407E+01 -.785E+01 0.262E+02   -.251E+00 -.195E+00 0.410E+00
   -.395E+01 -.539E+01 -.312E+02   0.433E+01 0.511E+01 0.304E+02   -.269E+00 0.154E+00 0.532E+00
   -.137E+02 -.467E+01 -.602E+01   0.128E+02 0.432E+01 0.513E+01   0.982E+00 0.383E+00 0.929E+00
   -.116E+02 -.734E+01 -.626E+01   0.109E+02 0.665E+01 0.539E+01   0.742E+00 0.750E+00 0.913E+00
   -.120E+02 -.730E+01 -.609E+01   0.113E+02 0.655E+01 0.530E+01   0.792E+00 0.814E+00 0.823E+00
   -.110E+02 -.813E+01 -.498E+01   0.105E+02 0.744E+01 0.426E+01   0.555E+00 0.749E+00 0.745E+00
   -.113E+02 -.526E+01 -.678E+01   0.113E+02 0.583E+01 0.649E+01   -.930E-02 -.556E+00 0.290E+00
   -.118E+02 -.606E+01 -.511E+01   0.110E+02 0.541E+01 0.433E+01   0.780E+00 0.717E+00 0.806E+00
   -.117E+02 -.673E+01 -.550E+01   0.110E+02 0.610E+01 0.476E+01   0.790E+00 0.684E+00 0.767E+00
   0.125E+02 0.787E+01 0.640E+01   -.117E+02 -.719E+01 -.556E+01   -.795E+00 -.736E+00 -.873E+00
   0.129E+02 0.527E+01 0.557E+01   -.121E+02 -.468E+01 -.477E+01   -.770E+00 -.644E+00 -.831E+00
   0.147E+02 0.690E+01 0.926E+01   -.142E+02 -.623E+01 -.902E+01   -.599E+00 -.730E+00 -.251E+00
   0.129E+02 0.872E+01 0.532E+01   -.122E+02 -.807E+01 -.444E+01   -.735E+00 -.705E+00 -.916E+00
   0.117E+02 0.709E+01 0.480E+01   -.109E+02 -.639E+01 -.405E+01   -.844E+00 -.764E+00 -.775E+00
   0.963E+01 0.172E+01 0.244E+01   -.886E+01 -.110E+01 -.161E+01   -.817E+00 -.682E+00 -.882E+00
   0.119E+02 0.723E+01 0.729E+01   -.111E+02 -.653E+01 -.643E+01   -.878E+00 -.758E+00 -.892E+00
   0.126E+02 0.117E+02 0.178E+01   -.118E+02 -.101E+02 -.194E+01   -.836E+00 -.164E+01 0.188E+00
   -.188E+02 -.128E+02 -.181E+02   0.210E+02 0.132E+02 0.176E+02   -.215E+01 -.405E+00 0.489E+00
   -.155E+02 -.180E+02 -.219E+02   0.178E+02 0.186E+02 0.213E+02   -.217E+01 -.554E+00 0.648E+00
   -.228E+02 -.117E+02 -.114E+02   0.252E+02 0.115E+02 0.106E+02   -.230E+01 0.187E+00 0.768E+00
   -.191E+02 -.550E+01 -.224E+02   0.210E+02 0.550E+01 0.220E+02   -.180E+01 -.183E-01 0.388E+00
   -.184E+02 -.104E+02 -.188E+02   0.206E+02 0.110E+02 0.181E+02   -.215E+01 -.532E+00 0.682E+00
   -.191E+02 -.140E+02 -.175E+02   0.213E+02 0.144E+02 0.170E+02   -.220E+01 -.427E+00 0.470E+00
   -.172E+02 -.117E+02 -.154E+02   0.193E+02 0.119E+02 0.151E+02   -.209E+01 -.268E+00 0.338E+00
   -.187E+02 -.104E+02 -.183E+02   0.210E+02 0.105E+02 0.177E+02   -.225E+01 -.162E+00 0.595E+00
   0.283E+02 0.109E+02 0.180E+02   -.311E+02 -.109E+02 -.174E+02   0.280E+01 -.135E-01 -.603E+00
   0.210E+02 0.115E+02 0.179E+02   -.225E+02 -.116E+02 -.174E+02   0.153E+01 0.129E+00 -.433E+00
   0.191E+02 0.135E+02 0.187E+02   -.214E+02 -.139E+02 -.182E+02   0.219E+01 0.457E+00 -.581E+00
   0.187E+02 0.124E+02 0.183E+02   -.208E+02 -.128E+02 -.179E+02   0.209E+01 0.377E+00 -.456E+00
   -.413E+00 0.983E+01 0.188E+02   -.114E+01 -.102E+02 -.181E+02   0.155E+01 0.402E+00 -.723E+00
   0.189E+02 0.115E+02 0.174E+02   -.216E+02 -.112E+02 -.165E+02   0.259E+01 -.259E+00 -.905E+00
   0.182E+02 0.109E+02 0.184E+02   -.203E+02 -.113E+02 -.178E+02   0.202E+01 0.310E+00 -.613E+00
   0.184E+02 0.111E+02 0.171E+02   -.206E+02 -.117E+02 -.165E+02   0.217E+01 0.566E+00 -.646E+00
   -.727E+01 0.617E+01 -.235E+02   0.974E+01 -.561E+01 0.206E+02   -.241E+01 -.575E+00 0.286E+01
   0.532E+01 0.489E+01 -.388E+02   -.335E+01 -.497E+01 0.370E+02   -.197E+01 0.788E-01 0.176E+01
   -.992E+01 0.123E+02 -.223E+02   0.122E+02 -.122E+02 0.196E+02   -.223E+01 -.523E-01 0.261E+01
   -.914E+01 0.902E+01 -.267E+02   0.114E+02 -.908E+01 0.241E+02   -.218E+01 0.609E-01 0.262E+01
   -.956E+01 0.664E+01 -.253E+02   0.112E+02 -.651E+01 0.234E+02   -.163E+01 -.138E+00 0.187E+01
   -.128E+02 0.718E+01 -.289E+02   0.149E+02 -.690E+01 0.260E+02   -.210E+01 -.255E+00 0.287E+01
   -.652E+01 0.104E+02 -.249E+02   0.892E+01 -.104E+02 0.222E+02   -.239E+01 -.761E-01 0.269E+01
   -.785E+01 0.100E+02 -.249E+02   0.102E+02 -.993E+01 0.222E+02   -.231E+01 -.120E+00 0.258E+01
   0.131E+02 -.142E+02 0.261E+02   -.156E+02 0.142E+02 -.235E+02   0.239E+01 0.382E-01 -.256E+01
   0.907E+01 -.918E+01 0.232E+02   -.114E+02 0.920E+01 -.207E+02   0.228E+01 -.147E-01 -.246E+01
   0.101E+02 -.310E+01 0.258E+02   -.125E+02 0.232E+01 -.227E+02   0.244E+01 0.770E+00 -.306E+01
   0.627E+01 -.919E+01 0.275E+02   -.873E+01 0.886E+01 -.252E+02   0.245E+01 0.343E+00 -.228E+01
   0.164E+01 -.170E+02 0.246E+02   -.394E+01 0.169E+02 -.221E+02   0.227E+01 0.681E-01 -.257E+01
   0.733E+01 -.898E+01 0.231E+02   -.971E+01 0.906E+01 -.204E+02   0.232E+01 -.611E-01 -.269E+01
   0.678E+01 -.657E+01 0.255E+02   -.876E+01 0.632E+01 -.231E+02   0.195E+01 0.247E+00 -.231E+01
   0.787E+01 -.972E+01 0.274E+02   -.102E+02 0.884E+01 -.240E+02   0.223E+01 0.852E+00 -.331E+01
   0.210E+01 -.250E+02 0.610E+01   -.537E+01 0.234E+02 -.608E+01   0.323E+01 0.157E+01 -.383E-01
   0.103E+01 -.995E+01 -.162E+02   -.444E+01 0.800E+01 0.185E+02   0.337E+01 0.190E+01 -.224E+01
   0.438E+00 -.134E+02 -.115E+02   -.366E+01 0.116E+02 0.133E+02   0.318E+01 0.183E+01 -.182E+01
   0.159E+01 -.179E+02 -.135E+02   -.493E+01 0.159E+02 0.154E+02   0.327E+01 0.202E+01 -.189E+01
   0.773E+00 -.189E+02 -.119E+02   -.398E+01 0.168E+02 0.139E+02   0.312E+01 0.205E+01 -.198E+01
   0.110E+00 -.167E+02 -.138E+02   -.302E+01 0.149E+02 0.153E+02   0.287E+01 0.179E+01 -.148E+01
   0.104E+01 -.147E+02 -.113E+02   -.441E+01 0.128E+02 0.134E+02   0.331E+01 0.189E+01 -.202E+01
   0.669E+00 -.173E+02 -.123E+02   -.387E+01 0.154E+02 0.142E+02   0.314E+01 0.182E+01 -.193E+01
   0.518E+00 0.146E+02 0.142E+02   0.266E+01 -.127E+02 -.160E+02   -.312E+01 -.186E+01 0.182E+01
   -.869E+00 0.160E+02 0.112E+02   0.406E+01 -.139E+02 -.131E+02   -.310E+01 -.199E+01 0.188E+01
   0.131E+02 0.276E+02 0.215E+02   -.117E+02 -.263E+02 -.243E+02   -.137E+01 -.128E+01 0.271E+01
   -.101E+01 0.160E+02 0.122E+02   0.432E+01 -.143E+02 -.142E+02   -.325E+01 -.166E+01 0.203E+01
   -.228E+01 0.146E+02 0.133E+02   0.563E+01 -.126E+02 -.153E+02   -.329E+01 -.196E+01 0.195E+01
   -.200E+01 0.151E+02 0.792E+01   0.530E+01 -.132E+02 -.987E+01   -.326E+01 -.188E+01 0.190E+01
   -.431E+01 0.204E+02 0.153E+02   0.757E+01 -.184E+02 -.172E+02   -.322E+01 -.198E+01 0.183E+01
   0.218E-01 0.188E+02 0.125E+02   0.141E+01 -.174E+02 -.142E+02   -.143E+01 -.145E+01 0.161E+01
   0.686E+02 0.666E+02 -.187E+02   -.816E+02 -.803E+02 0.252E+02   0.105E+02 0.111E+02 -.525E+01
   0.656E+02 0.665E+02 -.207E+02   -.768E+02 -.800E+02 0.271E+02   0.906E+01 0.110E+02 -.527E+01
   0.648E+02 0.665E+02 -.192E+02   -.776E+02 -.794E+02 0.258E+02   0.104E+02 0.105E+02 -.538E+01
   0.644E+02 0.651E+02 -.195E+02   -.770E+02 -.778E+02 0.261E+02   0.102E+02 0.103E+02 -.534E+01
   -.298E+02 0.941E+02 -.385E+02   0.165E+02 -.108E+03 0.450E+02   0.109E+02 0.113E+02 -.530E+01
   0.625E+02 0.665E+02 -.202E+02   -.754E+02 -.801E+02 0.267E+02   0.105E+02 0.110E+02 -.528E+01
   0.636E+02 0.608E+02 -.214E+02   -.763E+02 -.734E+02 0.282E+02   0.103E+02 0.103E+02 -.548E+01
   0.639E+02 0.641E+02 -.217E+02   -.768E+02 -.768E+02 0.282E+02   0.104E+02 0.104E+02 -.531E+01
   -.651E+02 -.650E+02 0.184E+02   0.780E+02 0.778E+02 -.250E+02   -.104E+02 -.104E+02 0.538E+01
   -.647E+02 -.729E+02 0.150E+02   0.777E+02 0.850E+02 -.217E+02   -.105E+02 -.977E+01 0.539E+01
   -.682E+02 -.648E+02 0.231E+02   0.810E+02 0.777E+02 -.294E+02   -.104E+02 -.105E+02 0.507E+01
   -.679E+02 -.506E+02 0.108E+02   0.797E+02 0.627E+02 -.173E+02   -.954E+01 -.984E+01 0.525E+01
   -.636E+02 -.609E+02 0.209E+02   0.764E+02 0.735E+02 -.275E+02   -.103E+02 -.103E+02 0.534E+01
   -.629E+02 -.686E+02 0.226E+02   0.755E+02 0.818E+02 -.295E+02   -.102E+02 -.108E+02 0.562E+01
   -.594E+02 -.686E+02 0.261E+02   0.716E+02 0.819E+02 -.329E+02   -.983E+01 -.108E+02 0.556E+01
   -.622E+02 -.636E+02 0.190E+02   0.749E+02 0.767E+02 -.255E+02   -.103E+02 -.107E+02 0.528E+01
   -.317E+02 -.583E+02 -.780E+02   0.393E+02 0.674E+02 0.935E+02   -.617E+01 -.742E+01 -.126E+02
   -.163E+02 -.454E+02 -.105E+03   0.219E+02 0.532E+02 0.123E+03   -.455E+01 -.629E+01 -.143E+02
   -.332E+02 -.420E+02 -.827E+02   0.405E+02 0.500E+02 0.988E+02   -.588E+01 -.646E+01 -.130E+02
   -.301E+02 -.510E+02 -.896E+02   0.369E+02 0.592E+02 0.106E+03   -.556E+01 -.664E+01 -.133E+02
   -.311E+02 -.504E+02 -.880E+02   0.384E+02 0.580E+02 0.105E+03   -.597E+01 -.615E+01 -.133E+02
   -.340E+02 -.461E+02 -.923E+02   0.415E+02 0.545E+02 0.108E+03   -.606E+01 -.682E+01 -.130E+02
   -.282E+02 -.449E+02 -.856E+02   0.352E+02 0.528E+02 0.102E+03   -.571E+01 -.640E+01 -.130E+02
   -.308E+02 -.472E+02 -.854E+02   0.382E+02 0.551E+02 0.101E+03   -.599E+01 -.636E+01 -.129E+02
   0.338E+02 0.433E+02 0.906E+02   -.407E+02 -.514E+02 -.107E+03   0.561E+01 0.654E+01 0.132E+02
   0.322E+02 0.470E+02 0.840E+02   -.395E+02 -.549E+02 -.100E+03   0.589E+01 0.631E+01 0.131E+02
   0.415E+02 0.607E+02 0.904E+02   -.487E+02 -.702E+02 -.105E+03   0.590E+01 0.769E+01 0.121E+02
   0.330E+02 0.461E+02 0.880E+02   -.409E+02 -.539E+02 -.104E+03   0.638E+01 0.629E+01 0.128E+02
   0.252E+02 0.398E+02 0.891E+02   -.323E+02 -.477E+02 -.105E+03   0.580E+01 0.635E+01 0.130E+02
   0.301E+02 0.472E+02 0.796E+02   -.376E+02 -.550E+02 -.956E+02   0.604E+01 0.632E+01 0.130E+02
   0.283E+02 0.510E+02 0.893E+02   -.357E+02 -.589E+02 -.105E+03   0.605E+01 0.633E+01 0.129E+02
   0.281E+02 0.483E+02 0.902E+02   -.345E+02 -.586E+02 -.105E+03   0.513E+01 0.833E+01 0.122E+02
   -.103E+03 -.445E+01 0.983E+01   0.121E+03 0.645E+01 -.122E+02   -.144E+02 -.164E+01 0.193E+01
   -.596E+02 -.117E+02 -.828E+02   0.785E+02 0.126E+02 0.809E+02   -.154E+02 -.754E+00 0.161E+01
   -.103E+03 -.873E+00 0.107E+02   0.121E+03 0.282E+01 -.132E+02   -.142E+02 -.159E+01 0.205E+01
   -.103E+03 -.228E+01 0.691E+01   0.120E+03 0.407E+01 -.930E+01   -.142E+02 -.146E+01 0.192E+01
   -.100E+03 -.432E+00 0.881E+01   0.116E+03 0.101E+01 -.106E+02   -.130E+02 -.498E+00 0.142E+01
   -.103E+03 -.243E+01 0.901E+01   0.120E+03 0.373E+01 -.117E+02   -.143E+02 -.106E+01 0.214E+01
   -.993E+02 -.482E+00 0.107E+02   0.117E+03 0.205E+01 -.131E+02   -.141E+02 -.128E+01 0.196E+01
   -.101E+03 -.140E+01 0.106E+02   0.118E+03 0.333E+01 -.133E+02   -.141E+02 -.158E+01 0.216E+01
   0.106E+03 -.162E+01 -.828E+01   -.124E+03 -.140E+00 0.109E+02   0.143E+02 0.144E+01 -.209E+01
   0.103E+03 0.361E+01 -.105E+02   -.121E+03 -.541E+01 0.131E+02   0.140E+02 0.146E+01 -.208E+01
   0.105E+03 0.715E+01 -.118E+02   -.122E+03 -.887E+01 0.146E+02   0.144E+02 0.142E+01 -.223E+01
   0.103E+03 0.362E+01 -.464E+01   -.120E+03 -.583E+01 0.675E+01   0.137E+02 0.180E+01 -.167E+01
   0.922E+02 -.121E+02 -.135E+02   -.110E+03 0.100E+02 0.158E+02   0.143E+02 0.171E+01 -.184E+01
   0.998E+02 0.317E+01 -.125E+02   -.117E+03 -.513E+01 0.153E+02   0.141E+02 0.160E+01 -.223E+01
   0.979E+02 0.736E+01 -.112E+02   -.115E+03 -.916E+01 0.128E+02   0.136E+02 0.146E+01 -.128E+01
   0.101E+03 -.295E+00 -.673E+01   -.119E+03 -.681E+00 0.924E+01   0.146E+02 0.790E+00 -.201E+01
   -.703E+02 -.266E+02 -.284E+02   0.798E+02 0.299E+02 0.371E+02   -.771E+01 -.268E+01 -.707E+01
   -.621E+02 -.210E+02 -.521E+02   0.707E+02 0.275E+02 0.590E+02   -.696E+01 -.523E+01 -.560E+01
   -.609E+02 -.233E+02 -.459E+02   0.689E+02 0.280E+02 0.538E+02   -.645E+01 -.382E+01 -.647E+01
   -.596E+02 -.333E+02 -.459E+02   0.679E+02 0.392E+02 0.532E+02   -.670E+01 -.482E+01 -.595E+01
   -.604E+02 -.263E+02 -.438E+02   0.684E+02 0.312E+02 0.517E+02   -.653E+01 -.392E+01 -.644E+01
   -.604E+02 -.201E+02 -.492E+02   0.688E+02 0.237E+02 0.574E+02   -.674E+01 -.293E+01 -.670E+01
   -.591E+02 -.212E+02 -.460E+02   0.669E+02 0.260E+02 0.541E+02   -.628E+01 -.389E+01 -.654E+01
   -.604E+02 -.248E+02 -.474E+02   0.682E+02 0.291E+02 0.558E+02   -.629E+01 -.350E+01 -.678E+01
   0.619E+02 0.253E+02 0.475E+02   -.700E+02 -.302E+02 -.554E+02   0.655E+01 0.397E+01 0.638E+01
   0.604E+02 0.242E+02 0.454E+02   -.685E+02 -.290E+02 -.534E+02   0.656E+01 0.389E+01 0.654E+01
   0.780E+02 0.257E+02 0.484E+02   -.854E+02 -.281E+02 -.545E+02   0.602E+01 0.190E+01 0.494E+01
   0.612E+02 0.230E+02 0.464E+02   -.689E+02 -.276E+02 -.548E+02   0.623E+01 0.374E+01 0.685E+01
   0.587E+02 0.220E+02 0.475E+02   -.667E+02 -.268E+02 -.555E+02   0.648E+01 0.395E+01 0.646E+01
   0.596E+02 0.221E+02 0.423E+02   -.676E+02 -.267E+02 -.504E+02   0.642E+01 0.371E+01 0.661E+01
   0.455E+02 0.237E+02 0.515E+02   -.526E+02 -.276E+02 -.601E+02   0.576E+01 0.317E+01 0.697E+01
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   -.506E+00 0.701E+02 0.871E+02   0.283E+00 -.840E+02 -.106E+03   0.174E+00 0.113E+02 0.155E+02
   0.746E+01 0.781E+02 0.100E+03   -.760E+01 -.915E+02 -.120E+03   0.109E+00 0.109E+02 0.164E+02
   -.265E+01 0.747E+02 0.886E+02   0.261E+01 -.890E+02 -.108E+03   0.256E-01 0.116E+02 0.155E+02
   -.299E+01 0.702E+02 0.897E+02   0.244E+01 -.841E+02 -.109E+03   0.434E+00 0.113E+02 0.154E+02
   -.736E+01 0.661E+02 0.781E+02   0.713E+01 -.802E+02 -.971E+02   0.175E+00 0.114E+02 0.154E+02
   -.283E+01 0.748E+02 0.928E+02   0.268E+01 -.888E+02 -.112E+03   0.105E+00 0.114E+02 0.156E+02
   -.233E+01 0.746E+02 0.888E+02   0.401E+01 -.869E+02 -.109E+03   -.133E+01 0.100E+02 0.161E+02
   0.124E+02 0.677E+01 -.148E+03   -.176E+02 -.707E+01 0.173E+03   0.421E+01 0.231E+00 -.204E+02
   0.212E+02 -.993E+00 -.158E+03   -.268E+02 0.164E+01 0.182E+03   0.460E+01 -.538E+00 -.201E+02
   0.747E+01 0.148E+02 -.139E+03   -.130E+02 -.160E+02 0.164E+03   0.448E+01 0.979E+00 -.203E+02
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   0.101E+02 0.805E+01 -.146E+03   -.148E+02 -.809E+01 0.171E+03   0.383E+01 0.255E-01 -.200E+02
   0.802E+01 0.669E+01 -.149E+03   -.125E+02 -.708E+01 0.174E+03   0.359E+01 0.309E+00 -.203E+02
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   -.864E+01 -.904E+01 0.145E+03   0.134E+02 0.104E+02 -.170E+03   -.385E+01 -.107E+01 0.202E+02
   -.125E+02 -.338E+01 0.149E+03   0.179E+02 0.353E+01 -.174E+03   -.442E+01 -.111E+00 0.203E+02
   -.138E+02 -.844E+01 0.150E+03   0.193E+02 0.886E+01 -.175E+03   -.447E+01 -.343E+00 0.203E+02
   -.255E+02 -.203E+02 0.151E+03   0.294E+02 0.218E+02 -.176E+03   -.315E+01 -.117E+01 0.203E+02
   -.127E+02 -.809E+01 0.144E+03   0.179E+02 0.953E+01 -.169E+03   -.424E+01 -.116E+01 0.203E+02
   -.123E+02 -.622E+01 0.148E+03   0.173E+02 0.660E+01 -.173E+03   -.400E+01 -.296E+00 0.201E+02
   -.128E+02 -.104E+02 0.147E+03   0.180E+02 0.104E+02 -.172E+03   -.418E+01 0.290E-01 0.203E+02
   -.105E+03 0.384E+02 -.529E+01   0.125E+03 -.449E+02 0.881E+01   -.161E+02 0.526E+01 -.284E+01
   -.106E+03 0.406E+02 -.905E+01   0.126E+03 -.472E+02 0.125E+02   -.162E+02 0.537E+01 -.279E+01
   -.664E+02 0.125E+03 0.436E+02   0.872E+02 -.133E+03 -.407E+02   -.169E+02 0.623E+01 -.242E+01
   -.109E+03 0.430E+02 -.578E+01   0.129E+03 -.499E+02 0.938E+01   -.162E+02 0.564E+01 -.291E+01
   -.109E+03 0.417E+02 -.433E+01   0.129E+03 -.482E+02 0.769E+01   -.163E+02 0.530E+01 -.271E+01
   -.108E+03 0.424E+02 -.866E+01   0.128E+03 -.490E+02 0.121E+02   -.163E+02 0.539E+01 -.281E+01
   -.110E+03 0.449E+02 -.479E+01   0.131E+03 -.518E+02 0.816E+01   -.167E+02 0.562E+01 -.271E+01
   -.108E+03 0.432E+02 -.653E+01   0.128E+03 -.490E+02 0.958E+01   -.163E+02 0.476E+01 -.244E+01
   0.116E+03 -.470E+02 0.218E+02   -.137E+03 0.527E+02 -.248E+02   0.171E+02 -.469E+01 0.237E+01
   0.109E+03 -.356E+02 0.381E+01   -.129E+03 0.417E+02 -.745E+01   0.162E+02 -.502E+01 0.294E+01
   0.108E+03 -.394E+02 0.697E+01   -.128E+03 0.460E+02 -.102E+02   0.163E+02 -.541E+01 0.263E+01
   0.108E+03 -.429E+02 0.570E+01   -.128E+03 0.492E+02 -.928E+01   0.163E+02 -.515E+01 0.288E+01
   0.106E+03 -.454E+02 0.882E+01   -.126E+03 0.521E+02 -.123E+02   0.163E+02 -.548E+01 0.280E+01
   0.105E+03 -.400E+02 0.128E+01   -.125E+03 0.470E+02 -.410E+01   0.161E+02 -.567E+01 0.225E+01
   0.107E+03 -.409E+02 0.583E+01   -.127E+03 0.474E+02 -.918E+01   0.163E+02 -.533E+01 0.270E+01
   0.105E+03 -.466E+02 0.456E+01   -.125E+03 0.533E+02 -.809E+01   0.161E+02 -.545E+01 0.285E+01
   -.677E+02 -.572E+02 0.740E+02   0.818E+02 0.632E+02 -.876E+02   -.114E+02 -.484E+01 0.110E+02
   -.725E+02 -.474E+02 0.733E+02   0.865E+02 0.538E+02 -.868E+02   -.113E+02 -.520E+01 0.109E+02
   -.725E+02 -.346E+02 0.718E+02   0.864E+02 0.419E+02 -.856E+02   -.112E+02 -.591E+01 0.112E+02
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   -.735E+02 -.448E+02 0.727E+02   0.873E+02 0.515E+02 -.859E+02   -.112E+02 -.543E+01 0.107E+02
   -.741E+02 -.502E+02 0.770E+02   0.883E+02 0.574E+02 -.903E+02   -.115E+02 -.583E+01 0.108E+02
   0.771E+02 0.457E+02 -.729E+02   -.911E+02 -.524E+02 0.866E+02   0.114E+02 0.543E+01 -.110E+02
   0.889E+02 0.483E+02 -.771E+02   -.103E+03 -.554E+02 0.893E+02   0.110E+02 0.569E+01 -.990E+01
   0.734E+02 0.512E+02 -.722E+02   -.874E+02 -.578E+02 0.856E+02   0.113E+02 0.534E+01 -.109E+02
   0.730E+02 0.494E+02 -.744E+02   -.869E+02 -.562E+02 0.878E+02   0.113E+02 0.549E+01 -.109E+02
   0.725E+02 0.466E+02 -.752E+02   -.860E+02 -.537E+02 0.886E+02   0.109E+02 0.574E+01 -.109E+02
   0.615E+02 0.451E+02 -.813E+02   -.758E+02 -.516E+02 0.954E+02   0.115E+02 0.527E+01 -.114E+02
   0.735E+02 0.479E+02 -.745E+02   -.874E+02 -.542E+02 0.881E+02   0.112E+02 0.512E+01 -.110E+02
   0.742E+02 0.464E+02 -.761E+02   -.881E+02 -.529E+02 0.897E+02   0.113E+02 0.527E+01 -.110E+02
   -.299E+02 -.215E+02 -.138E+02   0.302E+02 0.208E+02 0.145E+02   -.138E+00 0.694E+00 -.364E+00
 -----------------------------------------------------------------------------------------------
   -.105E+00 -.945E+00 0.147E+01   -.164E-11 -.281E-12 -.457E-12   0.521E+00 0.435E+00 -.992E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59853      2.69077      4.97796         0.001028      0.065514      0.011232
      1.61238     -1.00182     11.87988        -0.004865      0.006295      0.010165
      1.83349     10.13355      4.95903         0.043272     -0.045490     -0.018778
     -0.19734      6.49749     11.87080        -0.045640     -0.022575      0.007673
     10.92795      2.64762      4.98427        -0.002433      0.005313      0.011791
      8.94777     -0.98310     11.85806         0.001913      0.034602     -0.005462
      9.11835     10.13927      4.98680        -0.031858     -0.016995      0.005213
      7.16778      6.48857     11.83880         0.067554     -0.053848     -0.002292
     -0.06412      1.23116      1.90455        -0.002991      0.000478      0.032013
     -2.03737     -2.43684      8.79539         0.000647      0.005851      0.003821
     -1.87280      8.71495      1.88012         0.007278     -0.021413     -0.012231
     -3.84977      5.08825      8.78310         0.001254     -0.005972     -0.006296
      7.26754      1.22551      1.91499         0.010618      0.004322      0.009067
      5.29322     -2.41211      8.80322         0.004193      0.014434      0.038120
      5.46862      8.73687      1.89411         0.001485     -0.006140     -0.005190
      3.47550      5.05363      8.77291         0.013562     -0.064539     -0.024511
      1.85818     -5.25218     12.33935        -0.009132     -0.002101      0.002423
      2.03392      5.94701      5.46889         0.001169      0.004637      0.005928
      0.05432      2.29458     12.33857         0.006613      0.001963     -0.000220
     11.19012     -1.59491      5.45811        -0.005876      0.000601      0.001384
      9.20197     -5.20338     12.34982         0.005430      0.017272     -0.008336
      9.36093      5.93460      5.46108        -0.000132      0.002106     -0.001799
      7.38143      2.28206     12.34199        -0.003713     -0.000246      0.003277
     -0.29733      5.45191      1.42028        -0.002577     -0.001644     -0.003834
     -2.27979      1.81294      8.29736         0.000145     -0.000250      0.002310
     -2.12340     12.95962      1.39166        -0.003442     -0.001863     -0.010640
     -4.09245      9.29792      8.30152         0.004155      0.004490     -0.007637
      7.02035      5.44478      1.42707        -0.002864     -0.001777      0.005472
      5.04243      1.78632      8.30568        -0.002010     -0.001615     -0.011935
      5.22759     12.96418      1.41941        -0.005865     -0.000143     -0.001685
      3.23260      9.35379      8.26537         0.016523      0.018260      0.002306
      3.82976      5.40598      1.16727         0.011040     -0.008060     -0.000265
      1.83955      1.76488      8.06413        -0.005455      0.000222      0.001653
      2.03132     12.90133      1.17146         0.026226      0.011512      0.005718
      0.02675      9.28774      8.03322         0.007029     -0.015849     -0.000364
     11.15683      5.39652      1.17295        -0.003872     -0.005494     -0.006659
      9.18549      1.74619      8.06245         0.013573     -0.000752     -0.008884
      9.34727     12.91483      1.16521        -0.009670      0.001418     -0.002619
      7.36963      9.24441      8.06067         0.013193     -0.012092     -0.017226
     -0.28486     -1.51020      5.71946        -0.003947      0.017112      0.001095
     -2.26992     -5.16765     12.56512         0.002003     -0.009736      0.004754
     -2.09815      5.98313      5.70559        -0.000240      0.014101      0.005164
     -4.07462      2.33871     12.58293         0.041895     -0.009078     -0.000048
      7.11624     -1.53212      5.71433         0.020331      0.019826     -0.011331
      5.03820     -5.17169     12.59791        -0.014874     -0.002395      0.017014
      5.22777      5.98572      5.71431        -0.004093     -0.003707     -0.002352
      3.24873      2.33842     12.58310        -0.021323      0.002914      0.004314
      3.77498      2.43451      1.05127         0.026464     -0.026139      0.000705
      1.74694     -1.21868      8.03060        -0.024616     -0.003740      0.031940
      1.97522      9.92705      1.07473         0.020877      0.008137     -0.007285
     -0.02056      6.29864      7.95520         0.011724      0.004928     -0.000301
     11.09846      2.40400      1.08439        -0.008420     -0.007483     -0.004744
      9.17074     -1.23448      7.96728        -0.005779      0.016296     -0.028352
      9.30185      9.92678      1.07419        -0.023289     -0.003898      0.017245
      7.31511      6.26815      7.95640         0.009626      0.003984     -0.006808
     -0.23128      1.46575      5.80777        -0.009088      0.008018      0.016278
     -2.22372     -2.18506     12.67711         0.006723      0.003583      0.005347
     -2.05639      8.96052      5.80244         0.017943      0.002765      0.012365
     -4.02485      5.31589     12.68063         0.030812      0.011814     -0.013539
      7.08937      1.45179      5.81731         0.005068     -0.002976     -0.015177
      5.10002     -2.19537     12.69079        -0.019362      0.008940      0.012277
      5.29451      8.97064      5.79988         0.003891     -0.005973     -0.007336
      3.29628      5.31533     12.68356        -0.031188     -0.014642      0.018565
      3.62539     -0.19114      2.67149         0.011392     -0.017643     -0.010825
      1.63230     -3.85187      9.63186         0.009815     -0.014293      0.018176
      1.83171      7.32080      2.74336         0.008555     -0.007736      0.005042
     -0.15386      3.69471      9.62366        -0.009139     -0.010566      0.018932
     10.95762     -0.20590      2.74594        -0.041269     -0.005307     -0.007108
      8.98197     -3.84902      9.60795         0.007738      0.012081     -0.000449
      9.15566      7.31654      2.74412        -0.017522     -0.009909      0.001672
      7.17391      3.65822      9.62581        -0.014886     -0.018435      0.001746
     -0.09187      4.07042      4.13809         0.005729      0.006441      0.000619
     -2.07616      0.42441     11.01107         0.044247      0.018661     -0.010848
     -1.95344     11.56048      4.10995        -0.014005      0.010064     -0.000731
     -3.87921      7.92635     11.01544         0.012686      0.006194     -0.008565
      7.22505      4.06253      4.14548         0.012443      0.005947     -0.007948
      5.24881      0.41234     11.02312        -0.018225      0.014658     -0.020283
      5.48574     11.57363      4.12509        -0.010696      0.015472     -0.016906
      3.40627      7.92809     11.02420        -0.016541      0.003184      0.010197
     -1.79658     -1.97973      5.84122        -0.010435      0.006147      0.003265
     -3.79827     -5.62215     12.70179         0.012975     -0.003079      0.000760
     -3.62316      5.54127      5.84216         0.008740      0.004788     -0.000714
     -5.60040      1.89659     12.72108        -0.019552     -0.004451     -0.000400
      5.59976     -2.02953      5.87010        -0.034041      0.012125      0.006305
      3.52462     -5.64285     12.72572        -0.009473      0.012311      0.009167
      3.69919      5.54825      5.85685         0.004945     -0.000203     -0.003215
      1.72190      1.90131     12.71841         0.011680     -0.000717      0.001488
      5.35685      5.84386      1.03393        -0.010758     -0.008102      0.003173
      3.37360      2.17412      7.92627         0.013299      0.017293     -0.004629
      3.55587     13.34705      1.04695        -0.013517     -0.006612     -0.004947
      1.56327      9.70956      7.90256         0.011524     -0.006030      0.011718
     12.68349      5.83576      1.03736         0.012738      0.008522     -0.004732
     10.70476      2.20739      7.91171        -0.016342     -0.004748      0.002201
     10.87027     13.36698      1.01678        -0.003668     -0.002658     -0.010673
      8.89244      9.69283      7.92711        -0.007868     -0.005541     -0.003187
      3.89554      1.36818      2.27959        -0.013231     -0.001202      0.012898
      1.83735     -2.26211      9.26227         0.002964      0.015316     -0.009810
      2.09742      8.88657      2.31562         0.002287     -0.003703      0.002069
      0.09928      5.26783      9.20651         0.006284     -0.001203     -0.002355
     11.22542      1.36172      2.31861         0.001583      0.003258      0.003450
      9.27575     -2.29016      9.20006         0.007835     -0.004016      0.011108
      9.41877      8.88329      2.31403         0.003954      0.008838     -0.009741
      7.44136      5.22155      9.19216         0.001310      0.014340     -0.004272
     -0.34573      2.50206      4.56388         0.000183      0.010574     -0.002502
     -2.34456     -1.14107     11.43982        -0.000592     -0.021382      0.010518
     -2.19631     10.00970      4.55795         0.021702      0.027931     -0.007640
     -4.16197      6.36843     11.45279        -0.003201     -0.016549     -0.003859
      6.96411      2.49583      4.57878        -0.002654     -0.004616      0.006773
      4.97580     -1.15207     11.45301        -0.001190     -0.009242      0.005838
      5.18947     10.01672      4.56202        -0.004261     -0.016212      0.001182
      3.18436      6.37141     11.43787        -0.003701      0.032522     -0.010770
      5.03908      2.34459      0.10188        -0.028632     -0.018117      0.040439
      3.05312     -1.32993      7.11565         0.021872     -0.017292     -0.018100
      3.23525      9.86176      0.11290        -0.013183      0.001126      0.013544
      1.24636      6.22189      7.00093         0.008050      0.003804      0.008084
     12.35186      2.29721      0.10398        -0.012536     -0.032274     -0.009222
     10.42011     -1.33297      6.99723        -0.014958      0.000175      0.009312
     10.56235      9.84481      0.11554         0.024950     -0.000182     -0.015795
      8.56985      6.20083      6.98957        -0.014812     -0.001559      0.012235
     -1.49038      1.54330      6.76748         0.009667      0.005786     -0.005444
     -3.48114     -2.11527     13.64404        -0.004787     -0.005387     -0.008122
     -3.31006      9.03882      6.76632         0.007607      0.016439     -0.005241
     -5.28655      5.38419     13.64009        -0.021034      0.004039      0.002957
      5.82126      1.51289      6.77013        -0.012504     -0.000751      0.002079
      3.84671     -2.12743     13.65922         0.019558     -0.000509     -0.020023
      4.02637      9.06623      6.75450        -0.000304     -0.006585     -0.010212
      2.03362      5.41763     13.63384         0.011766     -0.006739     -0.010645
      4.86041     -1.08258      2.12459        -0.012067     -0.000201     -0.002568
      2.87829     -4.67151      8.96504        -0.009099      0.007766      0.022406
      3.05716      6.44985      2.11497        -0.008032      0.000532      0.009108
      1.08396      2.84403      8.98584         0.012478     -0.010746     -0.005598
     12.18283     -1.07355      2.11343         0.010038     -0.007163     -0.002795
     10.19586     -4.74890      9.01236        -0.019188      0.012618      0.006005
     10.38292      6.44226      2.11792         0.005859     -0.006745     -0.001609
      8.40189      2.77962      9.01301        -0.003290      0.006516      0.006177
     -1.32420      4.93436      4.76282         0.004805      0.003901     -0.012663
     -3.30577      1.29121     11.63520        -0.028089      0.018569      0.021185
     -3.09461     12.48436      4.77735        -0.006594      0.002873     -0.023509
     -5.10213      8.81867     11.62391        -0.000401     -0.001518      0.006073
      5.99480      4.93218      4.77065        -0.002145     -0.002615      0.000362
      4.02287      1.29240     11.63869         0.013297     -0.012206     -0.015768
      4.28662     12.48016      4.75388        -0.013457     -0.009861     -0.003459
      2.21722      8.81433     11.64674        -0.023242     -0.006323      0.007593
      3.69214     -0.20193      4.29696        -0.003680     -0.018245      0.010082
      1.74166     -3.92512     11.22322        -0.007616      0.002117     -0.008330
      1.91991      7.27700      4.34271         0.000328      0.005798     -0.005353
     -0.06255      3.63377     11.22148         0.000659      0.006572     -0.018964
     11.04732     -0.26018      4.34229         0.000848      0.002843      0.000735
      9.03144     -3.91252     11.21038         0.011869      0.011477     -0.008892
      9.24556      7.27052      4.34203         0.000289     -0.001647     -0.005912
      7.25179      3.61834     11.22491         0.001749     -0.000024     -0.003881
     -0.17516      4.11563      2.53886         0.000687      0.000928     -0.005904
     -2.15704      0.47555      9.41278         0.000707     -0.004392      0.014932
     -2.01759     11.63108      2.52252        -0.006066     -0.000244     -0.008199
     -3.95844      7.96419      9.41769         0.000235      0.002104     -0.002993
      7.13394      4.10802      2.54674         0.000631     -0.003195      0.006431
      5.16668      0.45198      9.42340         0.000345     -0.005534      0.015974
      5.38582     11.62483      2.52823        -0.005184     -0.003908      0.018590
      3.38779      8.02197      9.42424         0.034128      0.030325      0.016666
      3.66916      3.89443      1.75095        -0.000533     -0.002376      0.012744
      1.64900      0.26594      8.67496         0.016677     -0.007399     -0.010720
      1.86081     11.40042      1.76489        -0.002210     -0.019810     -0.001694
     -0.13556      7.78263      8.62241         0.001346     -0.006867      0.007003
     11.00740      3.88044      1.75060         0.017034     -0.000987     -0.018687
      9.06363      0.23437      8.65199        -0.008743     -0.008919      0.001218
      9.19931     11.40682      1.74750         0.002488     -0.000781     -0.002899
      7.20402      7.73872      8.65005        -0.005533     -0.000378     -0.000201
     -0.11901     -0.01012      5.12592        -0.002660     -0.000449      0.001551
     -2.12687     -3.65795     11.98455         0.004701     -0.010563      0.003353
     -1.93733      7.49369      5.11743         0.003686      0.004165      0.000829
     -3.90923      3.84709     11.99703        -0.000809     -0.010543     -0.001233
      7.19951     -0.02211      5.12849         0.009288      0.002564     -0.004585
      5.20360     -3.67239     12.00562         0.000698      0.006760      0.001493
      5.38680      7.49417      5.12840         0.005591      0.003365     -0.008164
      3.40465      3.85063     11.99473         0.001813      0.008969      0.003225
      1.31280      4.53942      4.73345        -0.008202      0.001869     -0.006526
     -0.66928      0.88888     11.60424        -0.023873     -0.013428     -0.009884
     -0.49572     11.98760      4.68801        -0.005778      0.016149     -0.003804
     -2.46976      8.37695     11.61285        -0.008631     -0.007947     -0.005548
      8.63468      4.52797      4.72859        -0.007227     -0.002647     -0.003617
      6.65875      0.87171     11.61056         0.005950      0.006642     -0.000126
      6.89867     12.02058      4.71504        -0.015532     -0.000224      0.002151
      4.84586      8.40710     11.58522        -0.012996      0.023718      0.017418
      2.21428     -0.67268      2.12845        -0.015808     -0.014625     -0.016049
      0.23551     -4.33341      9.03498         0.002717      0.004501      0.001896
      0.42159      6.85808      2.15791         0.000285      0.001273     -0.000662
     -1.55619      3.22093      9.03061         0.010999      0.006114      0.004572
      9.54780     -0.66288      2.15337         0.028831      0.018389      0.013581
      7.56571     -4.29932      9.02307        -0.009707      0.030325     -0.032016
      7.74621      6.85129      2.15946         0.013390      0.003602      0.003242
      5.76582      3.19600      9.03265         0.012848      0.004142      0.003947
      1.17003      1.76339      6.57909         0.002960      0.009225     -0.004416
     -0.82215     -1.88269     13.44525        -0.012246     -0.010276      0.004942
     -0.65502      9.30904      6.55211         0.013659     -0.001804      0.007048
     -2.62994      5.63647     13.45764        -0.021959     -0.007082     -0.028238
      8.48657      1.75268      6.58956        -0.005162      0.006063      0.003195
      6.50504     -1.89375     13.45184         0.001793      0.008838     -0.003658
      6.68469      9.27326      6.58395        -0.000580     -0.003159     -0.000412
      4.69305      5.64641     13.44223         0.004311      0.004170      0.006429
      2.37534      2.11589      0.28922        -0.008248     -0.007315      0.004926
      0.39291     -1.53461      7.19871        -0.003350      0.003532     -0.000102
      0.57629      9.62048      0.30575        -0.012056     -0.005321     -0.009536
     -1.41297      5.97477      7.18372         0.005843     -0.001770     -0.013359
      9.70567      2.09230      0.30780        -0.018063      0.003494      0.010247
      7.77531     -1.54333      7.19628         0.008845      0.005511      0.011235
      7.90105      9.62680      0.30332         0.015011     -0.001005      0.007629
      5.91090      5.96500      7.19353        -0.003477     -0.005483      0.000118
      3.85290     -1.57959      5.49060         0.004615     -0.000167      0.006698
 -----------------------------------------------------------------------------------
    total drift:                               -0.041947     -0.051882      0.019790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17467569 eV

  energy  without entropy=    -2095.14646621  energy(sigma->0) =    -2095.16057095

 d Force = 0.1886061E-02[ 0.110E-02, 0.267E-02]  d Energy = 0.1883424E-02 0.264E-05
 d Force = 0.1248148E+00[ 0.118E+00, 0.132E+00]  d Ewald  = 0.1248163E+00-0.147E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      7.5162: real time      7.5513


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.507E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1256
 eigenvalue spectrum of G is  3.1286  0.2165  0.0317


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.2039: real time      0.2094
    FEWALD:  cpu time      0.2649: real time      0.2660
    ORTHCH:  cpu time      5.5904: real time      5.6195
    POTLOK:  cpu time      7.7979: real time      7.8359
    EDDIAG:  cpu time     98.0297: real time     98.5909
    CHARGE:  cpu time      0.2646: real time      0.2657
 writing wavefunctions
     LOOP+:  cpu time   2377.0859: real time   2402.3887


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      4.6425: real time      4.6671
    SETDIJ:  cpu time      3.1676: real time      3.1837
    TRIAL :  cpu time    100.5675: real time    101.1628
    CORREC:  cpu time     86.5812: real time     87.0512
    CHARGE:  cpu time      0.2628: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time    195.2363: real time    196.3437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1528278E-01  (-0.1335197E-01)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9841928 magnetization       3.5738436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.06437775
  -exchange      EXHF   =      4799.91635487
  -V(xc)+E(xc)   XCENC  =      1966.98498590
  PAW double counting   =    318856.96486042  -317979.43743771
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.49389405
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.15939234 eV

  energy without entropy =    -2095.13118286  energy(sigma->0) =    -2095.14528760
  exchange ACFDT corr.  =        -0.60595098  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2294: real time      0.2305
    SETDIJ:  cpu time      2.6959: real time      2.7092
    TRIAL :  cpu time     85.5032: real time     85.9565
    CORREC:  cpu time     86.4295: real time     86.8897
    CHARGE:  cpu time      0.2637: real time      0.2652
    --------------------------------------------
      LOOP:  cpu time    175.1329: real time    176.0652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337213E-01  (-0.2775755E-02)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843267 magnetization       3.5738901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.39520283
  -exchange      EXHF   =      4799.92340420
  -V(xc)+E(xc)   XCENC  =      1966.98893065
  PAW double counting   =    318865.87471684  -317988.34214111
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19258819
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17276447 eV

  energy without entropy =    -2095.14455499  energy(sigma->0) =    -2095.15865973
  exchange ACFDT corr.  =        -0.60644591  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2287: real time      0.2301
    SETDIJ:  cpu time      2.6924: real time      2.7049
    TRIAL :  cpu time     85.6882: real time     86.1393
    CORREC:  cpu time     86.4788: real time     86.9528
    CHARGE:  cpu time      0.2630: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    175.3520: real time    176.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2775768E-02  (-0.4196863E-03)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842799 magnetization       3.5738911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.39437636
  -exchange      EXHF   =      4799.92190541
  -V(xc)+E(xc)   XCENC  =      1966.98757872
  PAW double counting   =    318864.24756554  -317986.71843942
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18989010
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17554024 eV

  energy without entropy =    -2095.14733076  energy(sigma->0) =    -2095.16143550
  exchange ACFDT corr.  =        -0.60658809  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2308: real time      0.2318
    SETDIJ:  cpu time      2.6946: real time      2.7058
    TRIAL :  cpu time     85.6632: real time     86.1150
    CORREC:  cpu time     86.7916: real time     87.6667
    CHARGE:  cpu time      0.2638: real time      0.2652
    --------------------------------------------
      LOOP:  cpu time    175.6531: real time    176.9954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4192371E-03  (-0.9347320E-04)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843421 magnetization       3.5739806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.37319051
  -exchange      EXHF   =      4799.92389561
  -V(xc)+E(xc)   XCENC  =      1966.98784595
  PAW double counting   =    318863.71184211  -317986.17874943
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21771919
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17595947 eV

  energy without entropy =    -2095.14774999  energy(sigma->0) =    -2095.16185473
  exchange ACFDT corr.  =        -0.60671965  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2299: real time      0.2310
    SETDIJ:  cpu time      2.6943: real time      2.7051
    TRIAL :  cpu time     85.5258: real time     85.9648
    CORREC:  cpu time     86.4263: real time     86.8663
    CHARGE:  cpu time      0.2657: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    175.1430: real time    176.0476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9342201E-04  (-0.2372837E-04)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843618 magnetization       3.5740294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.37026941
  -exchange      EXHF   =      4799.92531395
  -V(xc)+E(xc)   XCENC  =      1966.98824772
  PAW double counting   =    318866.75086302  -317989.21828155
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22204262
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17605289 eV

  energy without entropy =    -2095.14784342  energy(sigma->0) =    -2095.16194815
  exchange ACFDT corr.  =        -0.60684302  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      2.0044: real time      2.0138
    SETDIJ:  cpu time      2.6951: real time      2.7060
    TRIAL :  cpu time     85.5630: real time     86.0040
    CORREC:  cpu time     86.3998: real time     86.8556
    CHARGE:  cpu time      0.2637: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    176.9398: real time    177.8700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2369215E-04  (-0.8418891E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843334 magnetization       3.5740360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.37124636
  -exchange      EXHF   =      4799.92594807
  -V(xc)+E(xc)   XCENC  =      1966.98841894
  PAW double counting   =    318869.44052385  -317991.90848754
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22134953
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17607659 eV

  energy without entropy =    -2095.14786711  energy(sigma->0) =    -2095.16197185
  exchange ACFDT corr.  =        -0.60693629  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2282: real time      0.2292
    SETDIJ:  cpu time      2.6885: real time      2.6996
    TRIAL :  cpu time     85.4436: real time     85.8770
    CORREC:  cpu time     86.5921: real time     87.0454
    CHARGE:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    175.2129: real time    176.1178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8396391E-05  (-0.3612895E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843110 magnetization       3.5740329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.37050192
  -exchange      EXHF   =      4799.92625030
  -V(xc)+E(xc)   XCENC  =      1966.98844899
  PAW double counting   =    318870.76400219  -317993.23175860
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22264192
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17608498 eV

  energy without entropy =    -2095.14787550  energy(sigma->0) =    -2095.16198024
  exchange ACFDT corr.  =        -0.60701936  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6944: real time      2.7057
    TRIAL :  cpu time     85.7570: real time     86.2152
    CORREC:  cpu time     86.4967: real time     87.1821
    CHARGE:  cpu time      0.2629: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    175.4665: real time    176.6264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3612262E-05  (-0.1736596E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843118 magnetization       3.5740364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.36757120
  -exchange      EXHF   =      4799.92633063
  -V(xc)+E(xc)   XCENC  =      1966.98839545
  PAW double counting   =    318870.86587290  -317993.33351884
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22571352
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17608859 eV

  energy without entropy =    -2095.14787912  energy(sigma->0) =    -2095.16198386
  exchange ACFDT corr.  =        -0.60709746  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2445
    SETDIJ:  cpu time      2.6952: real time      2.7063
    TRIAL :  cpu time     85.6974: real time     86.1462
    CORREC:  cpu time     86.5848: real time     87.0085
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.4915: real time    176.3798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1736654E-05  (-0.7232944E-06)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843212 magnetization       3.5740402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.36470729
  -exchange      EXHF   =      4799.92633703
  -V(xc)+E(xc)   XCENC  =      1966.98833864
  PAW double counting   =    318870.34035136  -317992.80815252
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22837354
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17609033 eV

  energy without entropy =    -2095.14788085  energy(sigma->0) =    -2095.16198559
  exchange ACFDT corr.  =        -0.60716830  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2456
    SETDIJ:  cpu time      2.6930: real time      2.7044
    TRIAL :  cpu time     85.5191: real time     85.9629
    CORREC:  cpu time    102.0383: real time    102.5748
    EDDIAG:  cpu time     87.5331: real time     88.0239
    CHARGE:  cpu time      0.2969: real time      0.2988
    --------------------------------------------
      LOOP:  cpu time    278.3258: real time    279.8222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7234994E-06  (-0.3287128E-06)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843256 magnetization       3.5740393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.77939363
  -Hartree energ DENC   =    -27111.36458334
  -exchange      EXHF   =      4799.92653854
  -V(xc)+E(xc)   XCENC  =      1966.98836172
  PAW double counting   =    318869.88440463  -317992.35229369
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22854302
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17609106 eV

  energy without entropy =    -2095.14788158  energy(sigma->0) =    -2095.16198632
  exchange ACFDT corr.  =        -0.60722084  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9178


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2739       2  -5.0959       3  -5.2851       4  -5.1808       5  -5.1232
       6  -5.1698       7  -5.1388       8  -5.2792       9  -5.2538      10  -5.1538
      11  -5.1669      12  -5.0842      13  -5.2091      14  -5.2256      15  -5.1074
      16  -5.2704      17 -70.7335      18 -70.7445      19 -70.7000      20 -70.7362
      21 -71.2210      22 -70.6846      23 -70.6830      24 -70.7292      25 -70.6877
      26 -70.8812      27 -70.7373      28 -70.7034      29 -70.7231      30 -70.7945
      31 -71.0957      32 -81.9763      33 -82.0258      34 -82.0839      35 -82.1096
      36 -82.0022      37 -81.9602      38 -82.0323      39 -82.0140      40 -82.1000
      41 -82.0850      42 -81.9688      43 -81.9314      44 -82.0793      45 -82.1659
      46 -81.9773      47 -81.9824      48 -82.0685      49 -82.1443      50 -81.9599
      51 -81.9937      52 -82.1509      53 -82.0015      54 -81.9535      55 -81.9483
      56 -81.9798      57 -81.9749      58 -82.1014      59 -81.9921      60 -81.9986
      61 -81.9847      62 -82.0351      63 -82.1417      64 -82.0329      65 -81.6620
      66 -81.6199      67 -81.6195      68 -81.6654      69 -81.8337      70 -81.6024
      71 -81.5987      72 -81.6235      73 -81.5690      74 -82.0755      75 -81.6467
      76 -81.6108      77 -81.6100      78 -81.6639      79 -82.3058      80 -63.4643
      81 -63.6451      82 -63.3722      83 -63.3652      84 -63.8391      85 -63.5368
      86 -63.4195      87 -63.3824      88 -63.3906      89 -63.4333      90 -63.4856
      91 -63.6248      92 -63.4158      93 -63.3689      94 -63.4974      95 -63.4256
      96 -64.5243      97 -64.3380      98 -64.2318      99 -64.2380     100 -64.3195
     101 -64.3682     102 -64.2138     103 -64.2172     104 -64.2383     105 -64.2042
     106 -64.5810     107 -64.2523     108 -64.2385     109 -64.2375     110 -64.2868
     111 -64.6869     112 -63.3903     113 -63.8899     114 -63.2965     115 -63.3476
     116 -63.7320     117 -63.3499     118 -63.2814     119 -63.2885     120 -63.3073
     121 -63.3278     122 -63.3878     123 -63.3856     124 -63.3423     125 -63.3087
     126 -63.4815     127 -63.4259     128 -64.3939     129 -64.2097     130 -64.1155
     131 -64.1469     132 -64.1639     133 -64.2422     134 -64.1203     135 -64.0918
     136 -64.1099     137 -64.0680     138 -64.4438     139 -64.1807     140 -64.1147
     141 -64.1125     142 -64.2119     143 -64.5886     144 -64.3171     145 -63.1073
     146 -63.1022     147 -63.0798     148 -63.1179     149 -63.4715     150 -63.0565
     151 -63.0652     152 -63.1006     153 -63.0371     154 -63.4142     155 -63.0997
     156 -63.0722     157 -63.0868     158 -63.1342     159 -64.1359     160 -64.1735
     161 -64.2654     162 -64.1743     163 -64.1884     164 -64.2263     165 -64.1380
     166 -64.1428     167 -64.1459     168 -64.2028     169 -64.1718     170 -64.1684
     171 -64.1062     172 -64.2184     173 -64.2236     174 -64.1407     175 -64.2037
     176 -63.0936     177 -63.0313     178 -64.3795     179 -63.1203     180 -63.0506
     181 -63.0553     182 -63.1122     183 -64.5935     184 -63.4041     185 -63.1141
     186 -63.0773     187 -63.0539     188 -63.1252     189 -63.3707     190 -63.0483
     191 -63.0748     192 -64.2384     193 -64.2063     194 -64.3244     195 -64.2754
     196 -64.2130     197 -64.2124     198 -64.2530     199 -64.3223     200 -64.3072
     201 -64.3827     202 -64.1762     203 -64.2009     204 -64.3817     205 -64.2889
     206 -64.1945     207 -64.1963     208 -42.7354



 E-fermi :  -1.3160     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2758915183

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8301      1.00000
      2     -23.7608      1.00000
      3     -23.7140      1.00000
      4     -23.6920      1.00000
      5     -23.6011      1.00000
      6     -23.5938      1.00000
      7     -23.5473      1.00000
      8     -23.5433      1.00000
      9     -23.4758      1.00000
     10     -23.3825      1.00000
     11     -23.3380      1.00000
     12     -23.2852      1.00000
     13     -23.2752      1.00000
     14     -23.2557      1.00000
     15     -23.2386      1.00000
     16     -23.2188      1.00000
     17     -23.0501      1.00000
     18     -23.0294      1.00000
     19     -23.0204      1.00000
     20     -22.9974      1.00000
     21     -22.9902      1.00000
     22     -22.9768      1.00000
     23     -22.9676      1.00000
     24     -22.9547      1.00000
     25     -22.9494      1.00000
     26     -22.9401      1.00000
     27     -22.9240      1.00000
     28     -22.9198      1.00000
     29     -22.7059      1.00000
     30     -22.6245      1.00000
     31     -22.5752      1.00000
     32     -22.5443      1.00000
     33     -22.4507      1.00000
     34     -22.4033      1.00000
     35     -22.3766      1.00000
     36     -22.3441      1.00000
     37     -22.3392      1.00000
     38     -22.3329      1.00000
     39     -22.3162      1.00000
     40     -22.3115      1.00000
     41     -22.2941      1.00000
     42     -22.2849      1.00000
     43     -22.2677      1.00000
     44     -22.2541      1.00000
     45     -22.1459      1.00000
     46     -21.9834      1.00000
     47     -21.9492      1.00000
     48     -21.9029      1.00000
     49     -21.8648      1.00000
     50     -21.8577      1.00000
     51     -21.8568      1.00000
     52     -21.8495      1.00000
     53     -21.8264      1.00000
     54     -21.8207      1.00000
     55     -21.8192      1.00000
     56     -21.8140      1.00000
     57     -21.8118      1.00000
     58     -21.7909      1.00000
     59     -21.7891      1.00000
     60     -21.7875      1.00000
     61     -21.7793      1.00000
     62     -21.7724      1.00000
     63     -21.7617      1.00000
     64     -21.7552      1.00000
     65     -21.7414      1.00000
     66     -21.7358      1.00000
     67     -21.7265      1.00000
     68     -21.6053      1.00000
     69     -21.5886      1.00000
     70     -21.5312      1.00000
     71     -21.5007      1.00000
     72     -21.4841      1.00000
     73     -21.4582      1.00000
     74     -21.4421      1.00000
     75     -21.4151      1.00000
     76     -21.4022      1.00000
     77     -21.3896      1.00000
     78     -21.3785      1.00000
     79     -21.3603      1.00000
     80     -21.3543      1.00000
     81     -21.3313      1.00000
     82     -21.3132      1.00000
     83     -21.2906      1.00000
     84     -21.2802      1.00000
     85     -21.2757      1.00000
     86     -21.2590      1.00000
     87     -21.2493      1.00000
     88     -21.1563      1.00000
     89     -21.1449      1.00000
     90     -21.0884      1.00000
     91     -21.0765      1.00000
     92     -21.0635      1.00000
     93     -21.0549      1.00000
     94     -21.0381      1.00000
     95     -21.0344      1.00000
     96     -21.0151      1.00000
     97     -21.0008      1.00000
     98     -20.9899      1.00000
     99     -20.9818      1.00000
    100     -20.9742      1.00000
    101     -20.9679      1.00000
    102     -20.9621      1.00000
    103     -20.9537      1.00000
    104     -20.9474      1.00000
    105     -20.9367      1.00000
    106     -20.9059      1.00000
    107     -20.9043      1.00000
    108     -20.9016      1.00000
    109     -20.8946      1.00000
    110     -20.8868      1.00000
    111     -20.8778      1.00000
    112     -20.8701      1.00000
    113     -20.8644      1.00000
    114     -20.8630      1.00000
    115     -20.8244      1.00000
    116     -20.8123      1.00000
    117     -20.7361      1.00000
    118     -20.7289      1.00000
    119     -20.6864      1.00000
    120     -20.6637      1.00000
    121     -20.6484      1.00000
    122     -20.6434      1.00000
    123     -20.5472      1.00000
    124     -20.5427      1.00000
    125     -20.5114      1.00000
    126     -20.4901      1.00000
    127     -20.4762      1.00000
    128     -20.4685      1.00000
    129     -13.5627      1.00000
    130     -13.5599      1.00000
    131     -13.5514      1.00000
    132     -13.5437      1.00000
    133     -13.5358      1.00000
    134     -13.5323      1.00000
    135     -13.5249      1.00000
    136     -13.5231      1.00000
    137     -13.5141      1.00000
    138     -13.5081      1.00000
    139     -13.5023      1.00000
    140     -13.5002      1.00000
    141     -13.4918      1.00000
    142     -13.4911      1.00000
    143     -13.4854      1.00000
    144     -13.4795      1.00000
    145     -13.4768      1.00000
    146     -13.4674      1.00000
    147     -13.4638      1.00000
    148     -13.4581      1.00000
    149     -13.4501      1.00000
    150     -13.4447      1.00000
    151     -13.4369      1.00000
    152     -13.4361      1.00000
    153     -13.4340      1.00000
    154     -13.4271      1.00000
    155     -13.4248      1.00000
    156     -13.4141      1.00000
    157     -13.4094      1.00000
    158     -13.4092      1.00000
    159     -13.4015      1.00000
    160     -13.3929      1.00000
    161     -13.3865      1.00000
    162     -13.3846      1.00000
    163     -13.3808      1.00000
    164     -13.3774      1.00000
    165     -13.3767      1.00000
    166     -13.3702      1.00000
    167     -13.3649      1.00000
    168     -13.3640      1.00000
    169     -13.3565      1.00000
    170     -13.3497      1.00000
    171     -13.3393      1.00000
    172     -13.3380      1.00000
    173     -13.3273      1.00000
    174     -13.3141      1.00000
    175     -13.3013      1.00000
    176     -13.2884      1.00000
    177     -11.5794      1.00000
    178     -11.4745      1.00000
    179     -11.3945      1.00000
    180     -11.3708      1.00000
    181     -10.9660      1.00000
    182     -10.9566      1.00000
    183     -10.8621      1.00000
    184     -10.8432      1.00000
    185     -10.8222      1.00000
    186     -10.8076      1.00000
    187     -10.7498      1.00000
    188     -10.7206      1.00000
    189     -10.6742      1.00000
    190     -10.6053      1.00000
    191     -10.5659      1.00000
    192     -10.5197      1.00000
    193     -10.2179      1.00000
    194     -10.1547      1.00000
    195     -10.1284      1.00000
    196     -10.0958      1.00000
    197     -10.0414      1.00000
    198     -10.0034      1.00000
    199      -9.9696      1.00000
    200      -9.9628      1.00000
    201      -9.9320      1.00000
    202      -9.8309      1.00000
    203      -9.8036      1.00000
    204      -9.7696      1.00000
    205      -9.5648      1.00000
    206      -9.4869      1.00000
    207      -9.3267      1.00000
    208      -9.2669      1.00000
    209      -9.0753      1.00000
    210      -9.0598      1.00000
    211      -9.0394      1.00000
    212      -8.9419      1.00000
    213      -8.8944      1.00000
    214      -8.8462      1.00000
    215      -8.8299      1.00000
    216      -8.8083      1.00000
    217      -8.8068      1.00000
    218      -8.7780      1.00000
    219      -8.7613      1.00000
    220      -8.7446      1.00000
    221      -8.6420      1.00000
    222      -8.5765      1.00000
    223      -8.4735      1.00000
    224      -8.4003      1.00000
    225      -8.3556      1.00000
    226      -8.2007      1.00000
    227      -8.1860      1.00000
    228      -8.1489      1.00000
    229      -8.0629      1.00000
    230      -8.0454      1.00000
    231      -7.9903      1.00000
    232      -7.9864      1.00000
    233      -7.9708      1.00000
    234      -7.9463      1.00000
    235      -7.9100      1.00000
    236      -7.8957      1.00000
    237      -7.8869      1.00000
    238      -7.8580      1.00000
    239      -7.8372      1.00000
    240      -7.8151      1.00000
    241      -7.8063      1.00000
    242      -7.7864      1.00000
    243      -7.7694      1.00000
    244      -7.7169      1.00000
    245      -7.7134      1.00000
    246      -7.6886      1.00000
    247      -7.6586      1.00000
    248      -7.6379      1.00000
    249      -7.5887      1.00000
    250      -7.5542      1.00000
    251      -7.5401      1.00000
    252      -7.5253      1.00000
    253      -7.5184      1.00000
    254      -7.4661      1.00000
    255      -7.4416      1.00000
    256      -7.4040      1.00000
    257      -7.4009      1.00000
    258      -7.3934      1.00000
    259      -7.3366      1.00000
    260      -7.3326      1.00000
    261      -7.2819      1.00000
    262      -7.2115      1.00000
    263      -6.8984      1.00000
    264      -6.8558      1.00000
    265      -6.8392      1.00000
    266      -6.8074      1.00000
    267      -6.7768      1.00000
    268      -6.7752      1.00000
    269      -6.7409      1.00000
    270      -6.7378      1.00000
    271      -6.7021      1.00000
    272      -6.6985      1.00000
    273      -6.6717      1.00000
    274      -6.6478      1.00000
    275      -6.6390      1.00000
    276      -6.5999      1.00000
    277      -6.5960      1.00000
    278      -6.5644      1.00000
    279      -6.5496      1.00000
    280      -6.5439      1.00000
    281      -6.5195      1.00000
    282      -6.4826      1.00000
    283      -6.4635      1.00000
    284      -6.4331      1.00000
    285      -6.4155      1.00000
    286      -6.3945      1.00000
    287      -6.3857      1.00000
    288      -6.3644      1.00000
    289      -6.3580      1.00000
    290      -6.3150      1.00000
    291      -6.2858      1.00000
    292      -6.2831      1.00000
    293      -6.2475      1.00000
    294      -6.2166      1.00000
    295      -6.2013      1.00000
    296      -6.1882      1.00000
    297      -6.1793      1.00000
    298      -6.1668      1.00000
    299      -6.1367      1.00000
    300      -6.1251      1.00000
    301      -6.1123      1.00000
    302      -6.0698      1.00000
    303      -6.0646      1.00000
    304      -6.0485      1.00000
    305      -6.0225      1.00000
    306      -6.0091      1.00000
    307      -5.9931      1.00000
    308      -5.9612      1.00000
    309      -5.9158      1.00000
    310      -5.8643      1.00000
    311      -5.8357      1.00000
    312      -5.7923      1.00000
    313      -5.7684      1.00000
    314      -5.7381      1.00000
    315      -5.7352      1.00000
    316      -5.6976      1.00000
    317      -5.6812      1.00000
    318      -5.5808      1.00000
    319      -5.5600      1.00000
    320      -5.5202      1.00000
    321      -5.5069      1.00000
    322      -5.4279      1.00000
    323      -5.4071      1.00000
    324      -5.3968      1.00000
    325      -5.3671      1.00000
    326      -5.3427      1.00000
    327      -5.3417      1.00000
    328      -5.2935      1.00000
    329      -5.2840      1.00000
    330      -5.2667      1.00000
    331      -5.2371      1.00000
    332      -5.2065      1.00000
    333      -5.1994      1.00000
    334      -5.1712      1.00000
    335      -5.1548      1.00000
    336      -5.1131      1.00000
    337      -5.1096      1.00000
    338      -5.0826      1.00000
    339      -5.0696      1.00000
    340      -5.0465      1.00000
    341      -4.9945      1.00000
    342      -4.9876      1.00000
    343      -4.9730      1.00000
    344      -4.9547      1.00000
    345      -4.9395      1.00000
    346      -4.9256      1.00000
    347      -4.9112      1.00000
    348      -4.9039      1.00000
    349      -4.9009      1.00000
    350      -4.8689      1.00000
    351      -4.8589      1.00000
    352      -4.8312      1.00000
    353      -4.8234      1.00000
    354      -4.8125      1.00000
    355      -4.8056      1.00000
    356      -4.7877      1.00000
    357      -4.7824      1.00000
    358      -4.7593      1.00000
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    360      -4.7287      1.00000
    361      -4.7047      1.00000
    362      -4.6882      1.00000
    363      -4.6794      1.00000
    364      -4.6734      1.00000
    365      -4.6618      1.00000
    366      -4.6537      1.00000
    367      -4.6445      1.00000
    368      -4.6109      1.00000
    369      -4.5964      1.00000
    370      -4.5767      1.00000
    371      -4.5602      1.00000
    372      -4.5539      1.00000
    373      -4.5422      1.00000
    374      -4.5332      1.00000
    375      -4.5223      1.00000
    376      -4.4989      1.00000
    377      -4.4770      1.00000
    378      -4.4723      1.00000
    379      -4.4633      1.00000
    380      -4.4605      1.00000
    381      -4.4401      1.00000
    382      -4.4317      1.00000
    383      -4.4230      1.00000
    384      -4.4030      1.00000
    385      -4.3976      1.00000
    386      -4.3935      1.00000
    387      -4.3719      1.00000
    388      -4.3590      1.00000
    389      -4.3349      1.00000
    390      -4.3190      1.00000
    391      -4.3101      1.00000
    392      -4.3043      1.00000
    393      -4.2910      1.00000
    394      -4.2767      1.00000
    395      -4.2588      1.00000
    396      -4.2501      1.00000
    397      -4.2291      1.00000
    398      -4.2145      1.00000
    399      -4.1950      1.00000
    400      -4.1847      1.00000
    401      -4.1732      1.00000
    402      -4.1520      1.00000
    403      -4.1334      1.00000
    404      -4.1131      1.00000
    405      -4.0966      1.00000
    406      -4.0716      1.00000
    407      -4.0633      1.00000
    408      -4.0366      1.00000
    409      -4.0220      1.00000
    410      -3.9945      1.00000
    411      -3.9707      1.00000
    412      -3.9561      1.00000
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    768      12.4379      0.00000
 Fermi energy:        -1.3159702243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7930      1.00000
      2     -23.7582      1.00000
      3     -23.7158      1.00000
      4     -23.6860      1.00000
      5     -23.5943      1.00000
      6     -23.5920      1.00000
      7     -23.5467      1.00000
      8     -23.5395      1.00000
      9     -23.4264      1.00000
     10     -23.3910      1.00000
     11     -23.3426      1.00000
     12     -23.2813      1.00000
     13     -23.2686      1.00000
     14     -23.2522      1.00000
     15     -23.2345      1.00000
     16     -23.2151      1.00000
     17     -23.0409      1.00000
     18     -23.0226      1.00000
     19     -23.0126      1.00000
     20     -23.0021      1.00000
     21     -22.9903      1.00000
     22     -22.9720      1.00000
     23     -22.9596      1.00000
     24     -22.9528      1.00000
     25     -22.9503      1.00000
     26     -22.9369      1.00000
     27     -22.9213      1.00000
     28     -22.9145      1.00000
     29     -22.6424      1.00000
     30     -22.6204      1.00000
     31     -22.5755      1.00000
     32     -22.5388      1.00000
     33     -22.4327      1.00000
     34     -22.3886      1.00000
     35     -22.3653      1.00000
     36     -22.3408      1.00000
     37     -22.3348      1.00000
     38     -22.3293      1.00000
     39     -22.3138      1.00000
     40     -22.3079      1.00000
     41     -22.2964      1.00000
     42     -22.2828      1.00000
     43     -22.2676      1.00000
     44     -22.2449      1.00000
     45     -21.9747      1.00000
     46     -21.9560      1.00000
     47     -21.9095      1.00000
     48     -21.8676      1.00000
     49     -21.8651      1.00000
     50     -21.8525      1.00000
     51     -21.8434      1.00000
     52     -21.8262      1.00000
     53     -21.8190      1.00000
     54     -21.8183      1.00000
     55     -21.8151      1.00000
     56     -21.8132      1.00000
     57     -21.7901      1.00000
     58     -21.7890      1.00000
     59     -21.7871      1.00000
     60     -21.7785      1.00000
     61     -21.7637      1.00000
     62     -21.7568      1.00000
     63     -21.7462      1.00000
     64     -21.7413      1.00000
     65     -21.7358      1.00000
     66     -21.7266      1.00000
     67     -21.6208      1.00000
     68     -21.5805      1.00000
     69     -21.5499      1.00000
     70     -21.4946      1.00000
     71     -21.4729      1.00000
     72     -21.4485      1.00000
     73     -21.4303      1.00000
     74     -21.4040      1.00000
     75     -21.3868      1.00000
     76     -21.3677      1.00000
     77     -21.3619      1.00000
     78     -21.3342      1.00000
     79     -21.3139      1.00000
     80     -21.2800      1.00000
     81     -21.2773      1.00000
     82     -21.2691      1.00000
     83     -21.2522      1.00000
     84     -21.2352      1.00000
     85     -21.1863      1.00000
     86     -21.1730      1.00000
     87     -21.1501      1.00000
     88     -21.1322      1.00000
     89     -21.1009      1.00000
     90     -21.0780      1.00000
     91     -21.0679      1.00000
     92     -21.0592      1.00000
     93     -21.0494      1.00000
     94     -21.0371      1.00000
     95     -21.0163      1.00000
     96     -21.0036      1.00000
     97     -20.9985      1.00000
     98     -20.9849      1.00000
     99     -20.9789      1.00000
    100     -20.9724      1.00000
    101     -20.9675      1.00000
    102     -20.9578      1.00000
    103     -20.9485      1.00000
    104     -20.9465      1.00000
    105     -20.9188      1.00000
    106     -20.9048      1.00000
    107     -20.9036      1.00000
    108     -20.8967      1.00000
    109     -20.8865      1.00000
    110     -20.8784      1.00000
    111     -20.8698      1.00000
    112     -20.8644      1.00000
    113     -20.8629      1.00000
    114     -20.8421      1.00000
    115     -20.8241      1.00000
    116     -20.8121      1.00000
    117     -20.7357      1.00000
    118     -20.7290      1.00000
    119     -20.6852      1.00000
    120     -20.6638      1.00000
    121     -20.6484      1.00000
    122     -20.6434      1.00000
    123     -20.5469      1.00000
    124     -20.5426      1.00000
    125     -20.5102      1.00000
    126     -20.4903      1.00000
    127     -20.4762      1.00000
    128     -20.4685      1.00000
    129     -13.5631      1.00000
    130     -13.5600      1.00000
    131     -13.5514      1.00000
    132     -13.5437      1.00000
    133     -13.5360      1.00000
    134     -13.5323      1.00000
    135     -13.5249      1.00000
    136     -13.5231      1.00000
    137     -13.5141      1.00000
    138     -13.5078      1.00000
    139     -13.5023      1.00000
    140     -13.5004      1.00000
    141     -13.4919      1.00000
    142     -13.4911      1.00000
    143     -13.4858      1.00000
    144     -13.4788      1.00000
    145     -13.4770      1.00000
    146     -13.4675      1.00000
    147     -13.4638      1.00000
    148     -13.4582      1.00000
    149     -13.4501      1.00000
    150     -13.4447      1.00000
    151     -13.4369      1.00000
    152     -13.4361      1.00000
    153     -13.4336      1.00000
    154     -13.4271      1.00000
    155     -13.4248      1.00000
    156     -13.4141      1.00000
    157     -13.4094      1.00000
    158     -13.4092      1.00000
    159     -13.4015      1.00000
    160     -13.3929      1.00000
    161     -13.3864      1.00000
    162     -13.3846      1.00000
    163     -13.3807      1.00000
    164     -13.3774      1.00000
    165     -13.3767      1.00000
    166     -13.3701      1.00000
    167     -13.3649      1.00000
    168     -13.3640      1.00000
    169     -13.3565      1.00000
    170     -13.3497      1.00000
    171     -13.3393      1.00000
    172     -13.3380      1.00000
    173     -13.3273      1.00000
    174     -13.3141      1.00000
    175     -13.3013      1.00000
    176     -13.2884      1.00000
    177     -11.5726      1.00000
    178     -11.4617      1.00000
    179     -11.3771      1.00000
    180     -11.3416      1.00000
    181     -10.9588      1.00000
    182     -10.9435      1.00000
    183     -10.8330      1.00000
    184     -10.8152      1.00000
    185     -10.8086      1.00000
    186     -10.7771      1.00000
    187     -10.7108      1.00000
    188     -10.7017      1.00000
    189     -10.6529      1.00000
    190     -10.5926      1.00000
    191     -10.5451      1.00000
    192     -10.4902      1.00000
    193     -10.1692      1.00000
    194     -10.1177      1.00000
    195     -10.0986      1.00000
    196     -10.0512      1.00000
    197     -10.0342      1.00000
    198      -9.9967      1.00000
    199      -9.9506      1.00000
    200      -9.9072      1.00000
    201      -9.8342      1.00000
    202      -9.8125      1.00000
    203      -9.7702      1.00000
    204      -9.7652      1.00000
    205      -9.2590      1.00000
    206      -9.0579      1.00000
    207      -8.9986      1.00000
    208      -8.9602      1.00000
    209      -8.9166      1.00000
    210      -8.8868      1.00000
    211      -8.8253      1.00000
    212      -8.8187      1.00000
    213      -8.7923      1.00000
    214      -8.7769      1.00000
    215      -8.7612      1.00000
    216      -8.6652      1.00000
    217      -8.6163      1.00000
    218      -8.4779      1.00000
    219      -8.4143      1.00000
    220      -8.3724      1.00000
    221      -8.2174      1.00000
    222      -8.1900      1.00000
    223      -8.1371      1.00000
    224      -8.0860      1.00000
    225      -8.0423      1.00000
    226      -8.0055      1.00000
    227      -7.9883      1.00000
    228      -7.9713      1.00000
    229      -7.9591      1.00000
    230      -7.9107      1.00000
    231      -7.8976      1.00000
    232      -7.8851      1.00000
    233      -7.8554      1.00000
    234      -7.8366      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.324  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.324  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.049  -0.146  -0.758  -0.055   0.134  -0.005   0.002   0.012  -0.006   0.025  -0.005   0.003
  0.049   2.594  -0.014  -0.055  -0.617   0.010  -0.070   0.001  -0.005   0.024  -0.017   0.000  -0.008
 -0.146  -0.014   2.512   0.134   0.010  -0.538   0.040  -0.001  -0.018  -0.005  -0.012  -0.025   0.009
 -0.758  -0.055   0.134   0.780   0.062  -0.121   0.008   0.000  -0.009   0.003  -0.022   0.004  -0.002
 -0.055  -0.617   0.010   0.062   0.651  -0.006   0.078   0.004   0.004  -0.024   0.014   0.001   0.006
  0.134   0.010  -0.538  -0.121  -0.006   0.577  -0.044  -0.002   0.014   0.004   0.010   0.020  -0.007
 -0.005  -0.070   0.040   0.008   0.078  -0.044   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.014  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.006   0.024  -0.005   0.003  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.025  -0.017  -0.012  -0.022   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.003  -0.008   0.009  -0.002   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.889
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.466   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.666   1.031   0.000   1.697
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.668   1.028   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.562   3.643   0.000   5.204
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.698   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.262
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.299
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.686   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.694   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.712   5.776   6.951
--------------------------------------------------
tot        238.813 628.509   6.277 873.599



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.108   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.095   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.026   0.000   0.026
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.227   0.000   0.232
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.012   0.000   0.012
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.084   4.165
--------------------------------------------------
tot          0.061   0.660   4.084   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.6813: real time    156.6259
    FORNL :  cpu time      0.6751: real time      0.6794
    STRESS:  cpu time      2.1091: real time      2.1195
    FORCOR:  cpu time      0.2142: real time      0.2152
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14521.06720-13333.66730-14535.70648   329.73115  -218.71199   891.83735
  Hartree  8696.42393  9749.69631  8665.24492   206.58073  -168.51803   708.96899
  E(xc)   -3261.06418 -3256.99215 -3259.91389    -0.99604    -0.06251     0.28545
  Local  -10020.65001-12235.86896 -9949.73382  -531.42661   391.92926 -1597.28050
  n-local  -530.40468  -581.86002  -550.67489    13.14235     0.15947    -3.27944
  augment   651.93908   657.56897   653.60776    -3.85467     0.20231    -0.84450
  Kinetic 19621.29314 19629.24663 19621.53080   -10.94384     7.17821    -1.34855
  Fock    -3082.91326 -3078.46339 -3082.23266     0.36874    -1.34521     0.93839
  -------------------------------------------------------------------------------------
  Total     -49.22280   -53.11953   -40.65789     2.60180    10.83151    -0.72281
  in kB     -26.02118   -28.08115   -21.49342     1.37542     5.72598    -0.38211
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E+01 -.163E+02 0.317E+02   -.375E+01 0.165E+02 -.310E+02   0.261E+00 -.156E+00 -.461E+00
   0.247E+01 -.616E+01 0.198E+02   -.283E+01 0.591E+01 -.193E+02   0.263E+00 0.186E+00 -.369E+00
   -.418E+01 0.120E+02 0.298E+02   0.422E+01 -.127E+02 -.294E+02   0.240E-02 0.507E+00 -.289E+00
   0.612E+00 -.920E+01 0.299E+02   -.112E+01 0.874E+01 -.294E+02   0.341E+00 0.325E+00 -.383E+00
   0.492E+01 -.648E+01 0.307E+02   -.520E+01 0.628E+01 -.301E+02   0.207E+00 0.154E+00 -.454E+00
   0.477E+01 0.300E+00 0.245E+02   -.508E+01 -.247E+00 -.240E+02   0.226E+00 -.104E-01 -.406E+00
   0.443E+01 -.415E+01 0.278E+02   -.495E+01 0.377E+01 -.273E+02   0.362E+00 0.273E+00 -.374E+00
   0.117E+02 -.117E+02 0.261E+02   -.115E+02 0.110E+02 -.256E+02   -.630E-01 0.511E+00 -.334E+00
   -.235E+00 0.210E+01 -.211E+02   0.477E+00 -.177E+01 0.208E+02   -.182E+00 -.246E+00 0.266E+00
   -.603E+00 0.785E+01 -.281E+02   0.861E+00 -.754E+01 0.276E+02   -.191E+00 -.221E+00 0.340E+00
   -.373E+01 0.836E+01 -.268E+02   0.402E+01 -.831E+01 0.261E+02   -.212E+00 -.531E-01 0.521E+00
   -.330E+01 0.560E+01 -.264E+02   0.361E+01 -.536E+01 0.258E+02   -.232E+00 -.186E+00 0.402E+00
   -.784E+01 0.170E+01 -.224E+02   0.821E+01 -.135E+01 0.220E+02   -.267E+00 -.255E+00 0.326E+00
   -.159E+02 0.145E+02 -.503E+02   0.161E+02 -.140E+02 0.500E+02   -.163E+00 -.338E+00 0.272E+00
   -.375E+01 0.808E+01 -.267E+02   0.409E+01 -.783E+01 0.262E+02   -.251E+00 -.193E+00 0.405E+00
   -.386E+01 -.573E+01 -.313E+02   0.424E+01 0.546E+01 0.306E+02   -.273E+00 0.158E+00 0.531E+00
   -.137E+02 -.469E+01 -.604E+01   0.127E+02 0.434E+01 0.514E+01   0.964E+00 0.386E+00 0.935E+00
   -.116E+02 -.735E+01 -.628E+01   0.109E+02 0.666E+01 0.541E+01   0.740E+00 0.748E+00 0.910E+00
   -.120E+02 -.727E+01 -.609E+01   0.113E+02 0.653E+01 0.530E+01   0.785E+00 0.805E+00 0.820E+00
   -.110E+02 -.812E+01 -.498E+01   0.105E+02 0.743E+01 0.426E+01   0.549E+00 0.750E+00 0.750E+00
   -.114E+02 -.531E+01 -.678E+01   0.114E+02 0.587E+01 0.649E+01   0.913E-02 -.548E+00 0.297E+00
   -.118E+02 -.607E+01 -.516E+01   0.110E+02 0.542E+01 0.438E+01   0.774E+00 0.716E+00 0.819E+00
   -.117E+02 -.675E+01 -.545E+01   0.109E+02 0.612E+01 0.472E+01   0.792E+00 0.690E+00 0.745E+00
   0.124E+02 0.788E+01 0.641E+01   -.117E+02 -.721E+01 -.558E+01   -.786E+00 -.733E+00 -.878E+00
   0.129E+02 0.527E+01 0.558E+01   -.122E+02 -.468E+01 -.478E+01   -.777E+00 -.643E+00 -.829E+00
   0.148E+02 0.691E+01 0.922E+01   -.142E+02 -.625E+01 -.899E+01   -.607E+00 -.733E+00 -.251E+00
   0.130E+02 0.872E+01 0.532E+01   -.123E+02 -.806E+01 -.445E+01   -.742E+00 -.706E+00 -.908E+00
   0.117E+02 0.708E+01 0.486E+01   -.109E+02 -.638E+01 -.410E+01   -.836E+00 -.760E+00 -.789E+00
   0.961E+01 0.176E+01 0.237E+01   -.884E+01 -.114E+01 -.155E+01   -.808E+00 -.682E+00 -.853E+00
   0.119E+02 0.718E+01 0.730E+01   -.111E+02 -.649E+01 -.644E+01   -.869E+00 -.746E+00 -.891E+00
   0.126E+02 0.117E+02 0.179E+01   -.118E+02 -.101E+02 -.195E+01   -.833E+00 -.164E+01 0.173E+00
   -.187E+02 -.128E+02 -.180E+02   0.209E+02 0.132E+02 0.176E+02   -.216E+01 -.409E+00 0.481E+00
   -.156E+02 -.179E+02 -.219E+02   0.178E+02 0.185E+02 0.212E+02   -.213E+01 -.559E+00 0.642E+00
   -.227E+02 -.116E+02 -.113E+02   0.251E+02 0.114E+02 0.106E+02   -.237E+01 0.160E+00 0.741E+00
   -.191E+02 -.559E+01 -.225E+02   0.210E+02 0.558E+01 0.221E+02   -.182E+01 0.244E-02 0.413E+00
   -.184E+02 -.104E+02 -.188E+02   0.206E+02 0.110E+02 0.181E+02   -.214E+01 -.533E+00 0.677E+00
   -.190E+02 -.140E+02 -.175E+02   0.213E+02 0.145E+02 0.170E+02   -.224E+01 -.402E+00 0.500E+00
   -.172E+02 -.116E+02 -.154E+02   0.193E+02 0.119E+02 0.151E+02   -.206E+01 -.284E+00 0.344E+00
   -.187E+02 -.104E+02 -.184E+02   0.210E+02 0.105E+02 0.178E+02   -.227E+01 -.165E+00 0.615E+00
   0.283E+02 0.110E+02 0.180E+02   -.311E+02 -.110E+02 -.174E+02   0.279E+01 -.343E-01 -.603E+00
   0.209E+02 0.115E+02 0.179E+02   -.225E+02 -.116E+02 -.174E+02   0.155E+01 0.133E+00 -.438E+00
   0.192E+02 0.135E+02 0.187E+02   -.214E+02 -.139E+02 -.182E+02   0.218E+01 0.451E+00 -.584E+00
   0.190E+02 0.123E+02 0.183E+02   -.210E+02 -.127E+02 -.178E+02   0.198E+01 0.406E+00 -.451E+00
   -.330E+00 0.989E+01 0.188E+02   -.122E+01 -.103E+02 -.181E+02   0.153E+01 0.388E+00 -.714E+00
   0.189E+02 0.115E+02 0.174E+02   -.215E+02 -.112E+02 -.165E+02   0.261E+01 -.250E+00 -.916E+00
   0.182E+02 0.109E+02 0.184E+02   -.202E+02 -.112E+02 -.178E+02   0.204E+01 0.321E+00 -.608E+00
   0.182E+02 0.112E+02 0.171E+02   -.205E+02 -.117E+02 -.165E+02   0.223E+01 0.548E+00 -.662E+00
   -.714E+01 0.611E+01 -.236E+02   0.962E+01 -.557E+01 0.207E+02   -.246E+01 -.554E+00 0.287E+01
   0.530E+01 0.490E+01 -.387E+02   -.334E+01 -.499E+01 0.369E+02   -.195E+01 0.853E-01 0.172E+01
   -.980E+01 0.124E+02 -.223E+02   0.121E+02 -.123E+02 0.196E+02   -.229E+01 -.781E-01 0.260E+01
   -.909E+01 0.903E+01 -.268E+02   0.113E+02 -.909E+01 0.241E+02   -.221E+01 0.494E-01 0.263E+01
   -.955E+01 0.663E+01 -.252E+02   0.112E+02 -.650E+01 0.234E+02   -.163E+01 -.135E+00 0.186E+01
   -.128E+02 0.717E+01 -.289E+02   0.149E+02 -.690E+01 0.260E+02   -.210E+01 -.248E+00 0.290E+01
   -.670E+01 0.104E+02 -.248E+02   0.908E+01 -.103E+02 0.221E+02   -.231E+01 -.724E-01 0.264E+01
   -.777E+01 0.100E+02 -.249E+02   0.101E+02 -.992E+01 0.223E+02   -.234E+01 -.128E+00 0.260E+01
   0.131E+02 -.142E+02 0.261E+02   -.156E+02 0.142E+02 -.235E+02   0.241E+01 0.423E-01 -.259E+01
   0.905E+01 -.914E+01 0.233E+02   -.114E+02 0.916E+01 -.208E+02   0.229E+01 -.278E-01 -.247E+01
   0.101E+02 -.313E+01 0.258E+02   -.126E+02 0.235E+01 -.227E+02   0.243E+01 0.774E+00 -.306E+01
   0.641E+01 -.912E+01 0.275E+02   -.885E+01 0.880E+01 -.252E+02   0.239E+01 0.318E+00 -.227E+01
   0.171E+01 -.170E+02 0.246E+02   -.400E+01 0.169E+02 -.220E+02   0.224E+01 0.721E-01 -.253E+01
   0.723E+01 -.897E+01 0.232E+02   -.961E+01 0.905E+01 -.204E+02   0.236E+01 -.606E-01 -.273E+01
   0.672E+01 -.656E+01 0.254E+02   -.871E+01 0.631E+01 -.231E+02   0.197E+01 0.240E+00 -.231E+01
   0.774E+01 -.984E+01 0.275E+02   -.100E+02 0.896E+01 -.242E+02   0.229E+01 0.882E+00 -.336E+01
   0.218E+01 -.250E+02 0.608E+01   -.545E+01 0.234E+02 -.605E+01   0.320E+01 0.157E+01 -.394E-01
   0.107E+01 -.100E+02 -.161E+02   -.448E+01 0.805E+01 0.184E+02   0.335E+01 0.193E+01 -.225E+01
   0.459E+00 -.134E+02 -.114E+02   -.369E+01 0.116E+02 0.133E+02   0.318E+01 0.183E+01 -.184E+01
   0.153E+01 -.179E+02 -.134E+02   -.488E+01 0.159E+02 0.154E+02   0.329E+01 0.201E+01 -.191E+01
   0.560E+00 -.189E+02 -.119E+02   -.379E+01 0.168E+02 0.139E+02   0.320E+01 0.205E+01 -.195E+01
   0.145E+00 -.166E+02 -.138E+02   -.305E+01 0.148E+02 0.153E+02   0.286E+01 0.179E+01 -.148E+01
   0.932E+00 -.148E+02 -.113E+02   -.431E+01 0.128E+02 0.134E+02   0.334E+01 0.190E+01 -.203E+01
   0.687E+00 -.174E+02 -.123E+02   -.388E+01 0.155E+02 0.143E+02   0.314E+01 0.184E+01 -.191E+01
   0.584E+00 0.146E+02 0.142E+02   0.259E+01 -.127E+02 -.160E+02   -.313E+01 -.186E+01 0.180E+01
   -.664E+00 0.160E+02 0.112E+02   0.389E+01 -.140E+02 -.131E+02   -.319E+01 -.200E+01 0.190E+01
   0.131E+02 0.276E+02 0.216E+02   -.117E+02 -.263E+02 -.243E+02   -.137E+01 -.127E+01 0.267E+01
   -.951E+00 0.160E+02 0.122E+02   0.426E+01 -.143E+02 -.143E+02   -.327E+01 -.168E+01 0.203E+01
   -.229E+01 0.146E+02 0.133E+02   0.564E+01 -.126E+02 -.153E+02   -.330E+01 -.196E+01 0.195E+01
   -.215E+01 0.152E+02 0.784E+01   0.543E+01 -.133E+02 -.980E+01   -.320E+01 -.189E+01 0.192E+01
   -.434E+01 0.204E+02 0.152E+02   0.761E+01 -.184E+02 -.171E+02   -.320E+01 -.199E+01 0.187E+01
   -.372E-02 0.188E+02 0.125E+02   0.142E+01 -.174E+02 -.142E+02   -.140E+01 -.143E+01 0.162E+01
   0.685E+02 0.667E+02 -.187E+02   -.815E+02 -.804E+02 0.252E+02   0.105E+02 0.111E+02 -.525E+01
   0.658E+02 0.666E+02 -.206E+02   -.771E+02 -.801E+02 0.271E+02   0.907E+01 0.110E+02 -.527E+01
   0.648E+02 0.664E+02 -.192E+02   -.777E+02 -.794E+02 0.258E+02   0.104E+02 0.105E+02 -.538E+01
   0.642E+02 0.650E+02 -.195E+02   -.768E+02 -.777E+02 0.261E+02   0.102E+02 0.103E+02 -.534E+01
   -.300E+02 0.942E+02 -.385E+02   0.168E+02 -.108E+03 0.451E+02   0.108E+02 0.113E+02 -.531E+01
   0.625E+02 0.665E+02 -.201E+02   -.755E+02 -.801E+02 0.266E+02   0.105E+02 0.110E+02 -.528E+01
   0.637E+02 0.607E+02 -.215E+02   -.765E+02 -.733E+02 0.282E+02   0.103E+02 0.103E+02 -.549E+01
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 -----------------------------------------------------------------------------------------------
   0.102E+00 -.104E+01 0.151E+01   -.114E-12 0.782E-13 0.771E-12   0.321E+00 0.542E+00 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59855      2.69237      4.97824         0.001083      0.061590      0.009920
      1.61227     -1.00167     11.88013        -0.004424      0.004248      0.009228
      1.83456     10.13243      4.95855         0.041388     -0.042982     -0.017248
     -0.19845      6.49695     11.87099        -0.044787     -0.021324      0.005180
     10.92790      2.64775      4.98455        -0.001565      0.005204      0.010968
      8.94782     -0.98226     11.85794         0.001041      0.035440     -0.005524
      9.11758     10.13886      4.98692        -0.030434     -0.015903      0.005284
      7.16942      6.48726     11.83874         0.065960     -0.053381     -0.001085
     -0.06419      1.23119      1.90533        -0.002214     -0.000955      0.029884
     -2.03736     -2.43670      8.79549        -0.000187      0.004745      0.004569
     -1.87262      8.71442      1.87981         0.006609     -0.018988     -0.013566
     -3.84975      5.08811      8.78295        -0.000199     -0.005732     -0.004666
      7.26780      1.22562      1.91521         0.009819      0.005884      0.009225
      5.29333     -2.41176      8.80415         0.004425      0.014139      0.037011
      5.46865      8.73672      1.89400         0.001496     -0.007041     -0.003014
      3.47583      5.05205      8.77228         0.015020     -0.061295     -0.021236
      1.85799     -5.25224     12.33955        -0.016218     -0.000791      0.002662
      2.03395      5.94713      5.46900        -0.000298      0.003164      0.003786
      0.05447      2.29464     12.33860        -0.001184     -0.000999     -0.001924
     11.18998     -1.59491      5.45812        -0.005764      0.001943      0.004395
      9.20209     -5.20299     12.34966         0.014731      0.016526     -0.004377
      9.36095      5.93465      5.46104        -0.001214      0.001717      0.006285
      7.38135      2.28205     12.34209         0.002601      0.001812     -0.004694
     -0.29738      5.45187      1.42021         0.000649     -0.000400     -0.007353
     -2.27978      1.81294      8.29738        -0.003264      0.000546      0.003577
     -2.12353     12.95954      1.39143        -0.007220     -0.006265     -0.012667
     -4.09234      9.29805      8.30130         0.001776      0.004712     -0.001018
      7.02029      5.44472      1.42715         0.001819     -0.001381     -0.001138
      5.04238      1.78625      8.30536         0.004576     -0.000525      0.003750
      5.22748     12.96419      1.41939         0.002151      0.002206      0.000312
      3.23297      9.35416      8.26545         0.019073      0.014452      0.000174
      3.82989      5.40586      1.16749        -0.007639     -0.018057     -0.005799
      1.83948      1.76488      8.06409         0.016049      0.000530     -0.003925
      2.03183     12.90151      1.17156        -0.034829     -0.008504     -0.008522
      0.02699      9.28751      8.03329         0.002999     -0.003452      0.013845
     11.15694      5.39650      1.17288        -0.000084     -0.003502     -0.016093
      9.18579      1.74602      8.06218        -0.022579      0.015083      0.021136
      9.34700     12.91491      1.16513         0.017002     -0.000475     -0.003114
      7.36975      9.24440      8.06037        -0.001262     -0.016634      0.001434
     -0.28493     -1.50989      5.71943        -0.008698      0.002849     -0.001997
     -2.26989     -5.16783     12.56529         0.008341     -0.006963      0.003524
     -2.09807      5.98336      5.70552         0.001945      0.008486      0.003638
     -4.07382      2.33843     12.58292        -0.041714      0.011710     -0.001215
      7.11649     -1.53185      5.71420        -0.003573      0.008731      0.001034
      5.03773     -5.17171     12.59828         0.001029      0.008121      0.005045
      5.22761      5.98561      5.71419         0.013035      0.004949      0.007060
      3.24828      2.33850     12.58325         0.025562     -0.005731     -0.009913
      3.77527      2.43405      1.05147        -0.012824     -0.015897      0.009924
      1.74668     -1.21879      8.03091        -0.004804     -0.003884      0.003197
      1.97565      9.92716      1.07477        -0.027759     -0.008577     -0.008949
     -0.02020      6.29873      7.95516        -0.004221     -0.003718      0.006290
     11.09835      2.40374      1.08432        -0.006020     -0.003451     -0.008901
      9.17057     -1.23441      7.96688        -0.002142      0.016815      0.001353
      9.30132      9.92671      1.07458         0.037712      0.001676     -0.019025
      7.31526      6.26826      7.95619        -0.010532     -0.005213      0.017945
     -0.23137      1.46588      5.80795         0.008003      0.011418     -0.006609
     -2.22381     -2.18512     12.67719         0.008355     -0.007508     -0.000051
     -2.05594      8.96074      5.80260         0.004184      0.009463      0.002977
     -4.02435      5.31613     12.68044        -0.015275     -0.010483     -0.009559
      7.08948      1.45176      5.81696        -0.011577      0.005835      0.013184
      5.09967     -2.19523     12.69104         0.015589      0.009975     -0.013543
      5.29453      8.97059      5.79977         0.008863     -0.011487     -0.005915
      3.29564      5.31511     12.68400         0.021964      0.008414     -0.021441
      3.62553     -0.19156      2.67145        -0.021284     -0.008522     -0.006833
      1.63255     -3.85202      9.63205        -0.003468     -0.003468      0.008340
      1.83181      7.32076      2.74352        -0.000495     -0.007307     -0.010883
     -0.15387      3.69456      9.62384        -0.000773     -0.004250      0.000116
     10.95692     -0.20594      2.74578         0.028227     -0.001483      0.013331
      8.98191     -3.84883      9.60788         0.009687      0.018887     -0.005091
      9.15543      7.31642      2.74415         0.009080     -0.003964     -0.006699
      7.17374      3.65803      9.62567        -0.002744     -0.004539      0.021406
     -0.09173      4.07054      4.13809        -0.007511      0.006713     -0.010023
     -2.07558      0.42461     11.01099        -0.017136      0.001828     -0.002204
     -1.95360     11.56080      4.11005        -0.011374      0.013197     -0.026482
     -3.87900      7.92644     11.01525        -0.009482     -0.005159     -0.004456
      7.22518      4.06253      4.14541         0.004682      0.007656     -0.001625
      5.24832      0.41242     11.02287         0.026825      0.012062     -0.002936
      5.48535     11.57381      4.12482         0.006734      0.002037      0.010614
      3.40587      7.92837     11.02441        -0.000022      0.009778      0.009335
     -1.79684     -1.97957      5.84131        -0.001344      0.008340      0.003889
     -3.79793     -5.62224     12.70181        -0.005950     -0.003183      0.000340
     -3.62303      5.54137      5.84215         0.003370      0.005239     -0.000732
     -5.60080      1.89652     12.72106         0.021912      0.001006     -0.001257
      5.59929     -2.02916      5.87020         0.005463      0.017438      0.003485
      3.52437     -5.64254     12.72592        -0.020850      0.007781      0.012557
      3.69936      5.54824      5.85678        -0.012413     -0.002281     -0.003787
      1.72211      1.90130     12.71843        -0.010818     -0.004812      0.003562
      5.35669      5.84368      1.03400         0.005661     -0.004104      0.003235
      3.37391      2.17452      7.92617        -0.010244      0.012309     -0.003876
      3.55563     13.34691      1.04681         0.015476     -0.000192     -0.005205
      1.56346      9.70939      7.90284         0.008886     -0.008357      0.010794
     12.68362      5.83591      1.03724         0.008650      0.006092     -0.004961
     10.70443      2.20727      7.91177         0.011727     -0.001123      0.000221
     10.87022     13.36692      1.01652        -0.012608     -0.003653     -0.009134
      8.89231      9.69269      7.92703         0.004226     -0.003301     -0.004853
      3.89524      1.36805      2.27995        -0.010622     -0.006439      0.015622
      1.83739     -2.26199      9.26223         0.001710      0.004553      0.001044
      2.09747      8.88653      2.31560         0.005277     -0.003478      0.001664
      0.09940      5.26770      9.20649         0.006012     -0.002185     -0.003235
     11.22542      1.36183      2.31866        -0.002296     -0.005372      0.007903
      9.27596     -2.28991      9.20007         0.006953     -0.002109      0.006074
      9.41884      8.88341      2.31386        -0.000028     -0.009551      0.004963
      7.44134      5.22161      9.19220         0.000309      0.015421     -0.009156
     -0.34573      2.50232      4.56383        -0.000288      0.001827      0.006007
     -2.34451     -1.14132     11.43995         0.002476      0.003269     -0.001723
     -2.19577     10.01021      4.55791         0.018695      0.005270      0.008145
     -4.16201      6.36814     11.45261         0.000694     -0.000102     -0.014216
      6.96408      2.49587      4.57885        -0.002541     -0.002754     -0.000403
      4.97579     -1.15199     11.45300        -0.004529     -0.013772      0.008945
      5.18939     10.01647      4.56198        -0.003398     -0.000290     -0.006788
      3.18422      6.37197     11.43774        -0.005127      0.003648      0.013999
      5.03870      2.34410      0.10256         0.001619     -0.022333      0.014283
      3.05329     -1.33029      7.11552         0.002478     -0.014881     -0.001011
      3.23508      9.86177      0.11306         0.010703     -0.002034     -0.006501
      1.24648      6.22199      7.00118         0.018916      0.002332     -0.003865
     12.35153      2.29641      0.10374        -0.015868     -0.029229     -0.008184
     10.41984     -1.33296      6.99736        -0.002787      0.000287     -0.005155
     10.56292      9.84481      0.11517        -0.023971      0.002872      0.028563
      8.56952      6.20081      6.98983         0.014233     -0.001958     -0.013735
     -1.49025      1.54344      6.76747         0.000444      0.006749      0.004008
     -3.48116     -2.11539     13.64378        -0.013425     -0.004082      0.002339
     -3.30994      9.03921      6.76626         0.013416      0.015151     -0.009859
     -5.28687      5.38427     13.64000         0.002193      0.003731     -0.015640
      5.82093      1.51288      6.77025         0.011714     -0.006147     -0.022831
      3.84703     -2.12743     13.65890        -0.013628      0.003197      0.011840
      4.02644      9.06604      6.75416        -0.007986     -0.005263     -0.001917
      2.03386      5.41747     13.63362        -0.026737     -0.003792      0.023928
      4.86016     -1.08259      2.12451         0.008391     -0.014079     -0.013446
      2.87813     -4.67143      8.96550         0.009323     -0.013165      0.006002
      3.05713      6.44973      2.11504        -0.005426      0.001260      0.010594
      1.08414      2.84385      8.98580         0.003833     -0.004656      0.002852
     12.18303     -1.07371      2.11338        -0.014077      0.009971      0.012130
     10.19563     -4.74887      9.01229        -0.012685      0.005003     -0.001366
     10.38304      6.44208      2.11787        -0.004326     -0.000207      0.006149
      8.40167      2.77987      9.01326         0.023331     -0.020124     -0.018066
     -1.32420      4.93458      4.76264         0.005874      0.003748     -0.012450
     -3.30622      1.29151     11.63556         0.017399     -0.020767     -0.013338
     -3.09488     12.48452      4.77687        -0.017103      0.013639     -0.012280
     -5.10208      8.81859     11.62403         0.006856     -0.006221      0.002267
      5.99477      4.93214      4.77067         0.001945     -0.007582     -0.004538
      4.02318      1.29212     11.63830        -0.028646      0.023121      0.015908
      4.28630     12.47993      4.75377        -0.018859     -0.001999     -0.001066
      2.21670      8.81411     11.64690        -0.031695      0.002463      0.014421
      3.69206     -0.20236      4.29696        -0.002740     -0.015231      0.005088
      1.74148     -3.92508     11.22321        -0.005310     -0.000950      0.007459
      1.91993      7.27714      4.34259         0.002132      0.002258      0.007592
     -0.06254      3.63386     11.22125         0.002281     -0.002737      0.001227
     11.04731     -0.26015      4.34237        -0.003215      0.003521     -0.008074
      9.03172     -3.91220     11.21019         0.009509      0.010796     -0.003419
      9.24554      7.27047      4.34194        -0.002084     -0.000757     -0.001527
      7.25184      3.61830     11.22496        -0.001268      0.003228     -0.012071
     -0.17514      4.11563      2.53872         0.001651     -0.001402      0.000782
     -2.15701      0.47549      9.41300         0.001497      0.001191      0.004755
     -2.01774     11.63110      2.52221        -0.004982     -0.003075      0.008644
     -3.95842      7.96422      9.41765         0.000611      0.003105     -0.010277
      7.13397      4.10797      2.54677         0.000904     -0.002809      0.002096
      5.16667      0.45191      9.42357        -0.003541     -0.000258     -0.006632
      5.38568     11.62478      2.52852        -0.008652      0.004399     -0.007794
      3.38865      8.02273      9.42466         0.031657      0.031012      0.010948
      3.66917      3.89427      1.75120         0.002681     -0.005102      0.010101
      1.64939      0.26587      8.67476         0.014350     -0.001690     -0.006996
      1.86079     11.40005      1.76482         0.004571      0.010023     -0.001987
     -0.13556      7.78244      8.62260         0.002563      0.001234      0.005102
     11.00779      3.88035      1.75016         0.015812     -0.003513     -0.016347
      9.06344      0.23439      8.65203        -0.005539     -0.009991     -0.004691
      9.19935     11.40676      1.74745        -0.004248      0.005753     -0.000004
      7.20390      7.73858      8.65006        -0.003343      0.012453     -0.005365
     -0.11908     -0.01002      5.12599        -0.002871      0.007844      0.000174
     -2.12674     -3.65816     11.98465         0.003459     -0.003502      0.004106
     -1.93725      7.49377      5.11747         0.004314      0.014259      0.001860
     -3.90923      3.84692     11.99699         0.003933     -0.001987      0.000675
      7.19977     -0.02196      5.12832         0.011354     -0.002232     -0.008687
      5.20361     -3.67224     12.00568        -0.002508     -0.003523      0.006801
      5.38695      7.49413      5.12818         0.001847      0.000754     -0.007465
      3.40469      3.85078     11.99479        -0.003866     -0.001786      0.005830
      1.31264      4.53946      4.73331         0.005949      0.011154      0.002026
     -0.66962      0.88868     11.60411         0.009278      0.006553      0.006635
     -0.49598     11.98796      4.68786        -0.000291      0.017693     -0.001296
     -2.46994      8.37676     11.61273         0.008367      0.000710      0.003368
      8.63462      4.52797      4.72855        -0.002643     -0.000664     -0.001863
      6.65894      0.87192     11.61056        -0.019636     -0.006940     -0.012893
      6.89841     12.02067      4.71514        -0.024620     -0.002901     -0.002579
      4.84556      8.40771     11.58564        -0.017970      0.020073      0.015080
      2.21401     -0.67299      2.12809         0.005283     -0.001798     -0.005820
      0.23556     -4.33331      9.03503         0.003793      0.004406      0.003934
      0.42159      6.85811      2.15790         0.005346      0.000931      0.001709
     -1.55604      3.22100      9.03068         0.005105     -0.000440      0.002257
      9.54826     -0.66255      2.15361        -0.019002     -0.006855     -0.008452
      7.56564     -4.29846      9.02241        -0.009005      0.025765     -0.030553
      7.74642      6.85132      2.15950        -0.002499     -0.004127     -0.003772
      5.76604      3.19604      9.03272        -0.007939     -0.007202     -0.006889
      1.17013      1.76360      6.57904         0.000229      0.007219     -0.006043
     -0.82239     -1.88290     13.44534        -0.000917     -0.007535      0.015834
     -0.65470      9.30898      6.55228         0.015905     -0.002126      0.008213
     -2.63032      5.63632     13.45707         0.021863     -0.000105      0.013115
      8.48650      1.75281      6.58971        -0.008784      0.003765     -0.008791
      6.50506     -1.89354     13.45171        -0.001176      0.007158     -0.000100
      6.68469      9.27316      6.58396        -0.002913     -0.002937     -0.008504
      4.69309      5.64649     13.44236        -0.017746     -0.000321     -0.007057
      2.37519      2.11569      0.28934         0.008458     -0.001780      0.013177
      0.39279     -1.53452      7.19873        -0.003966      0.004069      0.000358
      0.57599      9.62037      0.30551         0.022829     -0.002771      0.019642
     -1.41280      5.97474      7.18348         0.013006      0.000694     -0.005027
      9.70522      2.09238      0.30809        -0.018948      0.001418      0.013029
      7.77543     -1.54319      7.19642        -0.007292      0.003246     -0.007949
      7.90136      9.62678      0.30345        -0.010288     -0.005305     -0.009185
      5.91089      5.96489      7.19360        -0.008428     -0.005325     -0.009996
      3.85297     -1.57960      5.49074        -0.003484     -0.001496      0.003701
 -----------------------------------------------------------------------------------
    total drift:                               -0.054203     -0.025117     -0.032656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17609106 eV

  energy  without entropy=    -2095.14788158  energy(sigma->0) =    -2095.16198632

 d Force = 0.1403602E-02[ 0.715E-03, 0.209E-02]  d Energy = 0.1415365E-02-0.118E-04
 d Force =-0.4776316E+00[-0.482E+00,-0.473E+00]  d Ewald  =-0.4776307E+00-0.813E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9431: real time      2.9555


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.426E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9312
 eigenvalue spectrum of G is  5.4658  0.2383  0.0895


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0748
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7416: real time      0.7452
    POTLOK:  cpu time      2.9362: real time      2.9485
    EDDIAG:  cpu time     83.1900: real time     83.6447
    CHARGE:  cpu time      0.2585: real time      0.2598
 writing wavefunctions
     LOOP+:  cpu time   2149.1863: real time   2170.2784


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.9887: real time      1.0272
    SETDIJ:  cpu time      2.6949: real time      2.7063
    TRIAL :  cpu time     85.4932: real time     85.9743
    CORREC:  cpu time     86.5388: real time     87.0235
    CHARGE:  cpu time      0.2587: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    175.9894: real time    177.0063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1214472E-01  (-0.1073400E-01)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9840923 magnetization       3.5735100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.48120904
  -exchange      EXHF   =      4799.92565396
  -V(xc)+E(xc)   XCENC  =      1966.98852094
  PAW double counting   =    318867.00214520  -317989.47733120
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37247544
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16394561 eV

  energy without entropy =    -2095.13573613  energy(sigma->0) =    -2095.14984087
  exchange ACFDT corr.  =        -0.60765919  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2437
    SETDIJ:  cpu time      2.6951: real time      2.7052
    TRIAL :  cpu time     85.6431: real time     86.0899
    CORREC:  cpu time     86.5788: real time     87.0723
    CHARGE:  cpu time      0.2586: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    175.4296: real time    176.3845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074893E-01  (-0.2168355E-02)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9844083 magnetization       3.5735966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.66323447
  -exchange      EXHF   =      4799.92852848
  -V(xc)+E(xc)   XCENC  =      1966.99008207
  PAW double counting   =    318867.59094618  -317990.05839922
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21336755
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17469454 eV

  energy without entropy =    -2095.14648507  energy(sigma->0) =    -2095.16058980
  exchange ACFDT corr.  =        -0.60805589  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2435
    SETDIJ:  cpu time      2.6947: real time      2.7064
    TRIAL :  cpu time     85.5073: real time     85.9588
    CORREC:  cpu time     86.7179: real time     87.2116
    CHARGE:  cpu time      0.2579: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.4318: real time    176.3943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169823E-02  (-0.3254987E-03)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842762 magnetization       3.5735889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.68354380
  -exchange      EXHF   =      4799.92872366
  -V(xc)+E(xc)   XCENC  =      1966.98999166
  PAW double counting   =    318867.58760278  -317990.06106594
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18932270
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17686437 eV

  energy without entropy =    -2095.14865489  energy(sigma->0) =    -2095.16275963
  exchange ACFDT corr.  =        -0.60802894  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2424
    SETDIJ:  cpu time      2.6986: real time      2.7092
    TRIAL :  cpu time     85.6470: real time     86.1010
    CORREC:  cpu time     86.6688: real time     87.1366
    CHARGE:  cpu time      0.2669: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    175.5233: real time    176.4700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3237450E-03  (-0.7337172E-04)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842961 magnetization       3.5736772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.66911553
  -exchange      EXHF   =      4799.93012065
  -V(xc)+E(xc)   XCENC  =      1966.99023613
  PAW double counting   =    318868.35429465  -317990.82363952
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20983445
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17718811 eV

  energy without entropy =    -2095.14897863  energy(sigma->0) =    -2095.16308337
  exchange ACFDT corr.  =        -0.60802871  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2435
    SETDIJ:  cpu time      2.6909: real time      2.7021
    TRIAL :  cpu time     94.0634: real time     97.1985
    CORREC:  cpu time     86.5221: real time     86.9738
    CHARGE:  cpu time      0.2589: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    183.7785: real time    187.3918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7283609E-04  (-0.1892103E-04)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842992 magnetization       3.5737224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.66209186
  -exchange      EXHF   =      4799.93052321
  -V(xc)+E(xc)   XCENC  =      1966.99030734
  PAW double counting   =    318869.48919282  -317991.95936836
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21657406
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17726095 eV

  energy without entropy =    -2095.14905147  energy(sigma->0) =    -2095.16315621
  exchange ACFDT corr.  =        -0.60804551  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2459
    SETDIJ:  cpu time      2.6987: real time      2.7100
    TRIAL :  cpu time     85.5985: real time     86.0418
    CORREC:  cpu time     86.5551: real time     87.0122
    CHARGE:  cpu time      0.2635: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    175.3727: real time    176.2898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1867195E-04  (-0.6622979E-05)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842727 magnetization       3.5737226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.66169016
  -exchange      EXHF   =      4799.93082774
  -V(xc)+E(xc)   XCENC  =      1966.99040565
  PAW double counting   =    318870.28516099  -317992.75586665
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21686715
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17727962 eV

  energy without entropy =    -2095.14907014  energy(sigma->0) =    -2095.16317488
  exchange ACFDT corr.  =        -0.60805505  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6938: real time      2.7054
    TRIAL :  cpu time    101.9707: real time    102.5432
    CORREC:  cpu time     88.9434: real time     89.4268
    CHARGE:  cpu time      0.2577: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    194.1217: real time    195.1946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6508840E-05  (-0.2798894E-05)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842517 magnetization       3.5737183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.66215940
  -exchange      EXHF   =      4799.93109635
  -V(xc)+E(xc)   XCENC  =      1966.99049083
  PAW double counting   =    318870.65221653  -317993.12267265
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21700776
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17728613 eV

  energy without entropy =    -2095.14907665  energy(sigma->0) =    -2095.16318139
  exchange ACFDT corr.  =        -0.60806237  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2466
    SETDIJ:  cpu time      2.6946: real time      2.7058
    TRIAL :  cpu time     85.4176: real time     85.8748
    CORREC:  cpu time     86.5887: real time     87.0421
    CHARGE:  cpu time      0.2579: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    175.2155: real time    176.1432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2775025E-05  (-0.1368068E-05)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842436 magnetization       3.5737199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.66055739
  -exchange      EXHF   =      4799.93108928
  -V(xc)+E(xc)   XCENC  =      1966.99046161
  PAW double counting   =    318870.72431805  -317993.19468263
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21866779
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17728890 eV

  energy without entropy =    -2095.14907943  energy(sigma->0) =    -2095.16318417
  exchange ACFDT corr.  =        -0.60806988  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2451
    SETDIJ:  cpu time      2.6913: real time      2.7021
    TRIAL :  cpu time     85.4266: real time     85.8868
    CORREC:  cpu time     86.5262: real time     86.9769
    CHARGE:  cpu time      0.2614: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time    175.1503: real time    176.0875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1368382E-05  (-0.5759995E-06)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842447 magnetization       3.5737197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.65850535
  -exchange      EXHF   =      4799.93097333
  -V(xc)+E(xc)   XCENC  =      1966.99039589
  PAW double counting   =    318870.58763905  -317993.05810893
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22043422
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17729027 eV

  energy without entropy =    -2095.14908079  energy(sigma->0) =    -2095.16318553
  exchange ACFDT corr.  =        -0.60807720  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2459
    SETDIJ:  cpu time      2.6898: real time      2.7006
    TRIAL :  cpu time     85.4030: real time     85.8535
    CORREC:  cpu time     86.6250: real time     87.0460
    EDDIAG:  cpu time     83.1310: real time     83.5245
    CHARGE:  cpu time      0.2893: real time      0.2905
    --------------------------------------------
      LOOP:  cpu time    258.3905: real time    259.6707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5744332E-06  (-0.2589980E-06)
 number of electron    1124.0000014 magnetization       4.9999986
 augmentation part      141.9842462 magnetization       3.5737152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.49875965
  -Hartree energ DENC   =    -27111.65807837
  -exchange      EXHF   =      4799.93098643
  -V(xc)+E(xc)   XCENC  =      1966.99038898
  PAW double counting   =    318870.45643477  -317992.92692889
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22082145
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17729085 eV

  energy without entropy =    -2095.14908137  energy(sigma->0) =    -2095.16318611
  exchange ACFDT corr.  =        -0.60808292  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9060


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2722       2  -5.0936       3  -5.2810       4  -5.1767       5  -5.1223
       6  -5.1744       7  -5.1389       8  -5.2856       9  -5.2559      10  -5.1539
      11  -5.1714      12  -5.0880      13  -5.2035      14  -5.2240      15  -5.1016
      16  -5.2714      17 -70.7309      18 -70.7415      19 -70.6936      20 -70.7368
      21 -71.2222      22 -70.6854      23 -70.7017      24 -70.7319      25 -70.6890
      26 -70.8904      27 -70.7403      28 -70.6984      29 -70.7294      30 -70.7825
      31 -71.0916      32 -81.9735      33 -82.0259      34 -82.0796      35 -82.1079
      36 -82.0058      37 -81.9628      38 -82.0348      39 -82.0170      40 -82.0996
      41 -82.0882      42 -81.9697      43 -81.9402      44 -82.0761      45 -82.1615
      46 -81.9773      47 -81.9786      48 -82.0657      49 -82.1430      50 -81.9562
      51 -81.9937      52 -82.1493      53 -82.0010      54 -81.9546      55 -81.9539
      56 -81.9791      57 -81.9757      58 -82.1009      59 -81.9998      60 -81.9955
      61 -81.9837      62 -82.0323      63 -82.1402      64 -82.0345      65 -81.6614
      66 -81.6171      67 -81.6173      68 -81.6594      69 -81.8319      70 -81.5999
      71 -81.6121      72 -81.6231      73 -81.5664      74 -82.0757      75 -81.6503
      76 -81.6068      77 -81.6178      78 -81.6575      79 -82.3045      80 -63.4637
      81 -63.6480      82 -63.3732      83 -63.3803      84 -63.8345      85 -63.5301
      86 -63.4182      87 -63.3754      88 -63.3856      89 -63.4359      90 -63.4753
      91 -63.6209      92 -63.4195      93 -63.3702      94 -63.5057      95 -63.4286
      96 -64.5231      97 -64.3368      98 -64.2275      99 -64.2360     100 -64.3144
     101 -64.3662     102 -64.2123     103 -64.2253     104 -64.2384     105 -64.2017
     106 -64.5793     107 -64.2583     108 -64.2333     109 -64.2396     110 -64.2806
     111 -64.6862     112 -63.3884     113 -63.8858     114 -63.2892     115 -63.3460
     116 -63.7321     117 -63.3503     118 -63.2932     119 -63.2906     120 -63.3061
     121 -63.3297     122 -63.3892     123 -63.3950     124 -63.3445     125 -63.3044
     126 -63.4784     127 -63.4168     128 -64.3938     129 -64.2081     130 -64.1123
     131 -64.1448     132 -64.1621     133 -64.2407     134 -64.1204     135 -64.1014
     136 -64.1088     137 -64.0693     138 -64.4434     139 -64.1848     140 -64.1121
     141 -64.1154     142 -64.2068     143 -64.5853     144 -64.3129     145 -63.1065
     146 -63.0989     147 -63.0772     148 -63.1160     149 -63.4717     150 -63.0556
     151 -63.0826     152 -63.1025     153 -63.0383     154 -63.4200     155 -63.1033
     156 -63.0684     157 -63.0939     158 -63.1254     159 -64.1349     160 -64.1698
     161 -64.2659     162 -64.1702     163 -64.1884     164 -64.2275     165 -64.1409
     166 -64.1433     167 -64.1520     168 -64.2024     169 -64.1729     170 -64.1686
     171 -64.1155     172 -64.2158     173 -64.2213     174 -64.1400     175 -64.2036
     176 -63.0919     177 -63.0272     178 -64.3760     179 -63.1203     180 -63.0503
     181 -63.0690     182 -63.1116     183 -64.5927     184 -63.4089     185 -63.1151
     186 -63.0785     187 -63.0549     188 -63.1163     189 -63.3672     190 -63.0447
     191 -63.0839     192 -64.2380     193 -64.2070     194 -64.3231     195 -64.2772
     196 -64.2119     197 -64.2162     198 -64.2538     199 -64.3226     200 -64.3086
     201 -64.3821     202 -64.1802     203 -64.2024     204 -64.3792     205 -64.2879
     206 -64.1910     207 -64.1995     208 -42.7290



 E-fermi :  -1.3131     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2691092414

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8288      1.00000
      2     -23.7600      1.00000
      3     -23.7143      1.00000
      4     -23.6918      1.00000
      5     -23.6006      1.00000
      6     -23.5934      1.00000
      7     -23.5483      1.00000
      8     -23.5442      1.00000
      9     -23.4751      1.00000
     10     -23.3817      1.00000
     11     -23.3380      1.00000
     12     -23.2844      1.00000
     13     -23.2745      1.00000
     14     -23.2548      1.00000
     15     -23.2391      1.00000
     16     -23.2192      1.00000
     17     -23.0498      1.00000
     18     -23.0284      1.00000
     19     -23.0197      1.00000
     20     -22.9969      1.00000
     21     -22.9894      1.00000
     22     -22.9767      1.00000
     23     -22.9672      1.00000
     24     -22.9548      1.00000
     25     -22.9507      1.00000
     26     -22.9402      1.00000
     27     -22.9247      1.00000
     28     -22.9204      1.00000
     29     -22.7054      1.00000
     30     -22.6239      1.00000
     31     -22.5747      1.00000
     32     -22.5441      1.00000
     33     -22.4504      1.00000
     34     -22.4028      1.00000
     35     -22.3759      1.00000
     36     -22.3439      1.00000
     37     -22.3395      1.00000
     38     -22.3334      1.00000
     39     -22.3163      1.00000
     40     -22.3110      1.00000
     41     -22.2945      1.00000
     42     -22.2851      1.00000
     43     -22.2684      1.00000
     44     -22.2541      1.00000
     45     -22.1456      1.00000
     46     -21.9821      1.00000
     47     -21.9481      1.00000
     48     -21.9034      1.00000
     49     -21.8647      1.00000
     50     -21.8576      1.00000
     51     -21.8556      1.00000
     52     -21.8478      1.00000
     53     -21.8256      1.00000
     54     -21.8201      1.00000
     55     -21.8189      1.00000
     56     -21.8133      1.00000
     57     -21.8113      1.00000
     58     -21.7900      1.00000
     59     -21.7890      1.00000
     60     -21.7868      1.00000
     61     -21.7827      1.00000
     62     -21.7724      1.00000
     63     -21.7650      1.00000
     64     -21.7547      1.00000
     65     -21.7419      1.00000
     66     -21.7382      1.00000
     67     -21.7260      1.00000
     68     -21.6040      1.00000
     69     -21.5882      1.00000
     70     -21.5300      1.00000
     71     -21.4987      1.00000
     72     -21.4840      1.00000
     73     -21.4554      1.00000
     74     -21.4417      1.00000
     75     -21.4121      1.00000
     76     -21.4033      1.00000
     77     -21.3860      1.00000
     78     -21.3774      1.00000
     79     -21.3599      1.00000
     80     -21.3543      1.00000
     81     -21.3304      1.00000
     82     -21.3154      1.00000
     83     -21.2897      1.00000
     84     -21.2806      1.00000
     85     -21.2763      1.00000
     86     -21.2604      1.00000
     87     -21.2492      1.00000
     88     -21.1549      1.00000
     89     -21.1453      1.00000
     90     -21.0888      1.00000
     91     -21.0773      1.00000
     92     -21.0650      1.00000
     93     -21.0534      1.00000
     94     -21.0412      1.00000
     95     -21.0323      1.00000
     96     -21.0133      1.00000
     97     -21.0014      1.00000
     98     -20.9909      1.00000
     99     -20.9825      1.00000
    100     -20.9750      1.00000
    101     -20.9687      1.00000
    102     -20.9646      1.00000
    103     -20.9544      1.00000
    104     -20.9496      1.00000
    105     -20.9345      1.00000
    106     -20.9077      1.00000
    107     -20.9059      1.00000
    108     -20.9035      1.00000
    109     -20.8928      1.00000
    110     -20.8881      1.00000
    111     -20.8770      1.00000
    112     -20.8708      1.00000
    113     -20.8664      1.00000
    114     -20.8626      1.00000
    115     -20.8268      1.00000
    116     -20.8145      1.00000
    117     -20.7330      1.00000
    118     -20.7284      1.00000
    119     -20.6864      1.00000
    120     -20.6751      1.00000
    121     -20.6471      1.00000
    122     -20.6426      1.00000
    123     -20.5438      1.00000
    124     -20.5425      1.00000
    125     -20.5111      1.00000
    126     -20.5033      1.00000
    127     -20.4743      1.00000
    128     -20.4679      1.00000
    129     -13.5657      1.00000
    130     -13.5587      1.00000
    131     -13.5512      1.00000
    132     -13.5440      1.00000
    133     -13.5350      1.00000
    134     -13.5319      1.00000
    135     -13.5295      1.00000
    136     -13.5232      1.00000
    137     -13.5139      1.00000
    138     -13.5064      1.00000
    139     -13.5046      1.00000
    140     -13.4979      1.00000
    141     -13.4964      1.00000
    142     -13.4864      1.00000
    143     -13.4843      1.00000
    144     -13.4779      1.00000
    145     -13.4767      1.00000
    146     -13.4635      1.00000
    147     -13.4607      1.00000
    148     -13.4582      1.00000
    149     -13.4545      1.00000
    150     -13.4489      1.00000
    151     -13.4363      1.00000
    152     -13.4328      1.00000
    153     -13.4325      1.00000
    154     -13.4295      1.00000
    155     -13.4269      1.00000
    156     -13.4186      1.00000
    157     -13.4095      1.00000
    158     -13.4037      1.00000
    159     -13.4004      1.00000
    160     -13.3928      1.00000
    161     -13.3855      1.00000
    162     -13.3811      1.00000
    163     -13.3804      1.00000
    164     -13.3769      1.00000
    165     -13.3751      1.00000
    166     -13.3739      1.00000
    167     -13.3675      1.00000
    168     -13.3602      1.00000
    169     -13.3567      1.00000
    170     -13.3466      1.00000
    171     -13.3417      1.00000
    172     -13.3393      1.00000
    173     -13.3266      1.00000
    174     -13.3090      1.00000
    175     -13.2982      1.00000
    176     -13.2921      1.00000
    177     -11.5789      1.00000
    178     -11.4739      1.00000
    179     -11.3943      1.00000
    180     -11.3703      1.00000
    181     -10.9658      1.00000
    182     -10.9563      1.00000
    183     -10.8619      1.00000
    184     -10.8432      1.00000
    185     -10.8215      1.00000
    186     -10.8070      1.00000
    187     -10.7503      1.00000
    188     -10.7196      1.00000
    189     -10.6741      1.00000
    190     -10.6049      1.00000
    191     -10.5654      1.00000
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 Fermi energy:        -1.3131418369

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7918      1.00000
      2     -23.7574      1.00000
      3     -23.7161      1.00000
      4     -23.6859      1.00000
      5     -23.5938      1.00000
      6     -23.5916      1.00000
      7     -23.5478      1.00000
      8     -23.5403      1.00000
      9     -23.4255      1.00000
     10     -23.3902      1.00000
     11     -23.3426      1.00000
     12     -23.2805      1.00000
     13     -23.2680      1.00000
     14     -23.2513      1.00000
     15     -23.2352      1.00000
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    604       9.2518      0.00000
    605       9.2681      0.00000
    606       9.2705      0.00000
    607       9.2902      0.00000
    608       9.2932      0.00000
    609       9.3334      0.00000
    610       9.3640      0.00000
    611       9.3739      0.00000
    612       9.4025      0.00000
    613       9.4107      0.00000
    614       9.4135      0.00000
    615       9.4184      0.00000
    616       9.4328      0.00000
    617       9.4747      0.00000
    618       9.5006      0.00000
    619       9.5029      0.00000
    620       9.5429      0.00000
    621       9.5860      0.00000
    622       9.6062      0.00000
    623       9.6159      0.00000
    624       9.6427      0.00000
    625       9.6641      0.00000
    626       9.6846      0.00000
    627       9.7061      0.00000
    628       9.7285      0.00000
    629       9.7420      0.00000
    630       9.7588      0.00000
    631       9.7768      0.00000
    632       9.7881      0.00000
    633       9.8008      0.00000
    634       9.8094      0.00000
    635       9.8184      0.00000
    636       9.8234      0.00000
    637       9.8375      0.00000
    638       9.8496      0.00000
    639       9.8758      0.00000
    640       9.8983      0.00000
    641       9.9338      0.00000
    642       9.9409      0.00000
    643       9.9522      0.00000
    644       9.9830      0.00000
    645       9.9929      0.00000
    646      10.0637      0.00000
    647      10.0947      0.00000
    648      10.1060      0.00000
    649      10.1303      0.00000
    650      10.1360      0.00000
    651      10.1827      0.00000
    652      10.2031      0.00000
    653      10.2169      0.00000
    654      10.2396      0.00000
    655      10.2641      0.00000
    656      10.2651      0.00000
    657      10.3194      0.00000
    658      10.3258      0.00000
    659      10.3301      0.00000
    660      10.3401      0.00000
    661      10.3618      0.00000
    662      10.3674      0.00000
    663      10.3878      0.00000
    664      10.3968      0.00000
    665      10.4197      0.00000
    666      10.4335      0.00000
    667      10.5067      0.00000
    668      10.5253      0.00000
    669      10.5402      0.00000
    670      10.5612      0.00000
    671      10.5685      0.00000
    672      10.5716      0.00000
    673      10.5780      0.00000
    674      10.5971      0.00000
    675      10.6104      0.00000
    676      10.6192      0.00000
    677      10.6558      0.00000
    678      10.6789      0.00000
    679      10.6887      0.00000
    680      10.7040      0.00000
    681      10.7131      0.00000
    682      10.7171      0.00000
    683      10.7555      0.00000
    684      10.7707      0.00000
    685      10.8166      0.00000
    686      10.8700      0.00000
    687      10.8957      0.00000
    688      10.8966      0.00000
    689      10.9195      0.00000
    690      10.9440      0.00000
    691      10.9517      0.00000
    692      10.9643      0.00000
    693      10.9686      0.00000
    694      11.0088      0.00000
    695      11.0159      0.00000
    696      11.0307      0.00000
    697      11.0386      0.00000
    698      11.0560      0.00000
    699      11.1301      0.00000
    700      11.1779      0.00000
    701      11.1815      0.00000
    702      11.1985      0.00000
    703      11.2140      0.00000
    704      11.2263      0.00000
    705      11.2417      0.00000
    706      11.2738      0.00000
    707      11.2773      0.00000
    708      11.3139      0.00000
    709      11.3494      0.00000
    710      11.3819      0.00000
    711      11.4040      0.00000
    712      11.4173      0.00000
    713      11.4236      0.00000
    714      11.4334      0.00000
    715      11.4735      0.00000
    716      11.4897      0.00000
    717      11.5118      0.00000
    718      11.5210      0.00000
    719      11.5325      0.00000
    720      11.5378      0.00000
    721      11.5523      0.00000
    722      11.6018      0.00000
    723      11.6073      0.00000
    724      11.6379      0.00000
    725      11.6514      0.00000
    726      11.6617      0.00000
    727      11.6760      0.00000
    728      11.6962      0.00000
    729      11.7520      0.00000
    730      11.7563      0.00000
    731      11.8095      0.00000
    732      11.8181      0.00000
    733      11.8441      0.00000
    734      11.8586      0.00000
    735      11.8607      0.00000
    736      11.8637      0.00000
    737      11.8752      0.00000
    738      11.8785      0.00000
    739      11.9126      0.00000
    740      11.9293      0.00000
    741      11.9407      0.00000
    742      11.9622      0.00000
    743      11.9673      0.00000
    744      11.9741      0.00000
    745      12.0017      0.00000
    746      12.0116      0.00000
    747      12.0191      0.00000
    748      12.0348      0.00000
    749      12.0463      0.00000
    750      12.0497      0.00000
    751      12.0719      0.00000
    752      12.0886      0.00000
    753      12.0977      0.00000
    754      12.1067      0.00000
    755      12.1385      0.00000
    756      12.1483      0.00000
    757      12.1584      0.00000
    758      12.1774      0.00000
    759      12.1874      0.00000
    760      12.2272      0.00000
    761      12.2301      0.00000
    762      12.2406      0.00000
    763      12.2594      0.00000
    764      12.2715      0.00000
    765      12.2889      0.00000
    766      12.3063      0.00000
    767      12.3577      0.00000
    768      12.4134      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.049  -0.146  -0.758  -0.055   0.134  -0.006   0.002   0.012  -0.006   0.025  -0.005   0.003
  0.049   2.593  -0.014  -0.055  -0.616   0.010  -0.071   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.014   2.512   0.134   0.010  -0.539   0.040  -0.001  -0.018  -0.005  -0.012  -0.025   0.009
 -0.758  -0.055   0.134   0.780   0.062  -0.121   0.009   0.000  -0.009   0.003  -0.022   0.004  -0.002
 -0.055  -0.616   0.010   0.062   0.651  -0.006   0.079   0.004   0.004  -0.024   0.014   0.001   0.006
  0.134   0.010  -0.539  -0.121  -0.006   0.577  -0.044  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.006  -0.071   0.040   0.009   0.079  -0.044   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.006   0.024  -0.005   0.003  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.025  -0.017  -0.012  -0.022   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.003  -0.007   0.009  -0.002   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.032   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.032   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.894
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.663   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.666   1.031   0.000   1.697
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.031   0.000   1.700
   65        0.668   1.028   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.667   1.024   0.000   1.691
   71        0.667   1.025   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.668   1.027   0.000   1.695
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.204
   85        1.557   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.700   0.000   5.257
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.286
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.289
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.560   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.296
  202        1.559   3.733   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.712   5.777   6.952
--------------------------------------------------
tot        238.814 628.511   6.278 873.602



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.011
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.031
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.025   0.000   0.026
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.227   0.000   0.232
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.012   0.000   0.012
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.084   4.165
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    165.9467: real time    166.9234
    FORNL :  cpu time      0.6672: real time      0.6711
    STRESS:  cpu time      2.1005: real time      2.1113
    FORCOR:  cpu time      0.2115: real time      0.2125
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14521.14251-13334.61341-14534.40441   329.95801  -218.97689   892.66039
  Hartree  8696.47095  9749.53920  8665.64836   206.69086  -168.69309   709.13973
  E(xc)   -3261.06645 -3256.99153 -3259.92126    -0.99601    -0.06256     0.28275
  Local  -10020.64160-12234.83093 -9951.35766  -531.75500   392.37017 -1598.19002
  n-local  -530.38428  -581.91264  -550.57241    13.12802     0.15413    -3.22806
  augment   651.93885   657.56899   653.59845    -3.85419     0.20377    -0.85051
  Kinetic 19621.32163 19629.32956 19621.49678   -10.93173     7.18537    -1.40974
  Fock    -3082.91322 -3078.45667 -3082.23099     0.37055    -1.34508     0.93885
  -------------------------------------------------------------------------------------
  Total     -49.19626   -53.14706   -40.52276     2.61052    10.83581    -0.65660
  in kB     -26.00715   -28.09570   -21.42198     1.38003     5.72825    -0.34711
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E+01 -.160E+02 0.317E+02   -.374E+01 0.163E+02 -.311E+02   0.261E+00 -.160E+00 -.458E+00
   0.247E+01 -.611E+01 0.199E+02   -.284E+01 0.587E+01 -.194E+02   0.264E+00 0.184E+00 -.372E+00
   -.398E+01 0.118E+02 0.297E+02   0.402E+01 -.125E+02 -.293E+02   -.131E-02 0.509E+00 -.287E+00
   0.450E+00 -.927E+01 0.300E+02   -.953E+00 0.881E+01 -.295E+02   0.338E+00 0.325E+00 -.389E+00
   0.489E+01 -.650E+01 0.307E+02   -.517E+01 0.630E+01 -.301E+02   0.208E+00 0.155E+00 -.453E+00
   0.479E+01 0.406E+00 0.245E+02   -.509E+01 -.363E+00 -.240E+02   0.221E+00 -.579E-02 -.404E+00
   0.430E+01 -.423E+01 0.278E+02   -.483E+01 0.384E+01 -.273E+02   0.363E+00 0.274E+00 -.373E+00
   0.120E+02 -.120E+02 0.261E+02   -.118E+02 0.112E+02 -.256E+02   -.636E-01 0.509E+00 -.335E+00
   -.231E+00 0.212E+01 -.210E+02   0.469E+00 -.178E+01 0.206E+02   -.179E+00 -.248E+00 0.263E+00
   -.622E+00 0.791E+01 -.280E+02   0.880E+00 -.760E+01 0.276E+02   -.190E+00 -.223E+00 0.339E+00
   -.367E+01 0.828E+01 -.269E+02   0.397E+01 -.823E+01 0.262E+02   -.213E+00 -.493E-01 0.514E+00
   -.331E+01 0.557E+01 -.263E+02   0.363E+01 -.532E+01 0.258E+02   -.234E+00 -.186E+00 0.404E+00
   -.780E+01 0.173E+01 -.224E+02   0.817E+01 -.138E+01 0.220E+02   -.270E+00 -.254E+00 0.327E+00
   -.159E+02 0.146E+02 -.502E+02   0.161E+02 -.141E+02 0.498E+02   -.162E+00 -.335E+00 0.273E+00
   -.377E+01 0.806E+01 -.267E+02   0.411E+01 -.780E+01 0.261E+02   -.250E+00 -.195E+00 0.407E+00
   -.380E+01 -.605E+01 -.315E+02   0.418E+01 0.577E+01 0.308E+02   -.271E+00 0.161E+00 0.534E+00
   -.136E+02 -.474E+01 -.604E+01   0.127E+02 0.438E+01 0.515E+01   0.954E+00 0.397E+00 0.944E+00
   -.115E+02 -.737E+01 -.628E+01   0.108E+02 0.669E+01 0.542E+01   0.741E+00 0.749E+00 0.906E+00
   -.120E+02 -.729E+01 -.606E+01   0.113E+02 0.654E+01 0.528E+01   0.785E+00 0.810E+00 0.811E+00
   -.110E+02 -.809E+01 -.495E+01   0.105E+02 0.740E+01 0.424E+01   0.542E+00 0.744E+00 0.738E+00
   -.114E+02 -.534E+01 -.680E+01   0.114E+02 0.589E+01 0.650E+01   0.952E-02 -.546E+00 0.310E+00
   -.118E+02 -.607E+01 -.513E+01   0.111E+02 0.541E+01 0.435E+01   0.777E+00 0.709E+00 0.806E+00
   -.117E+02 -.675E+01 -.549E+01   0.109E+02 0.611E+01 0.477E+01   0.786E+00 0.689E+00 0.754E+00
   0.124E+02 0.789E+01 0.640E+01   -.117E+02 -.722E+01 -.557E+01   -.779E+00 -.731E+00 -.869E+00
   0.129E+02 0.528E+01 0.556E+01   -.121E+02 -.469E+01 -.477E+01   -.771E+00 -.644E+00 -.821E+00
   0.148E+02 0.693E+01 0.921E+01   -.142E+02 -.626E+01 -.897E+01   -.612E+00 -.736E+00 -.249E+00
   0.129E+02 0.869E+01 0.534E+01   -.122E+02 -.804E+01 -.447E+01   -.738E+00 -.703E+00 -.911E+00
   0.117E+02 0.709E+01 0.485E+01   -.109E+02 -.639E+01 -.409E+01   -.836E+00 -.764E+00 -.783E+00
   0.960E+01 0.182E+01 0.241E+01   -.884E+01 -.119E+01 -.158E+01   -.809E+00 -.690E+00 -.863E+00
   0.119E+02 0.717E+01 0.725E+01   -.111E+02 -.648E+01 -.640E+01   -.869E+00 -.747E+00 -.875E+00
   0.126E+02 0.117E+02 0.179E+01   -.118E+02 -.102E+02 -.194E+01   -.842E+00 -.166E+01 0.164E+00
   -.188E+02 -.129E+02 -.180E+02   0.210E+02 0.132E+02 0.176E+02   -.214E+01 -.385E+00 0.497E+00
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   -.109E+03 0.416E+02 -.438E+01   0.129E+03 -.481E+02 0.776E+01   -.163E+02 0.530E+01 -.272E+01
   -.108E+03 0.424E+02 -.871E+01   0.128E+03 -.490E+02 0.122E+02   -.163E+02 0.539E+01 -.281E+01
   -.110E+03 0.448E+02 -.487E+01   0.131E+03 -.517E+02 0.826E+01   -.167E+02 0.562E+01 -.273E+01
   -.108E+03 0.433E+02 -.654E+01   0.128E+03 -.492E+02 0.960E+01   -.162E+02 0.476E+01 -.245E+01
   0.116E+03 -.470E+02 0.218E+02   -.137E+03 0.528E+02 -.247E+02   0.171E+02 -.469E+01 0.238E+01
   0.110E+03 -.356E+02 0.390E+01   -.130E+03 0.417E+02 -.754E+01   0.162E+02 -.503E+01 0.294E+01
   0.108E+03 -.393E+02 0.700E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.541E+01 0.263E+01
   0.108E+03 -.428E+02 0.582E+01   -.128E+03 0.491E+02 -.941E+01   0.163E+02 -.516E+01 0.290E+01
   0.106E+03 -.452E+02 0.894E+01   -.126E+03 0.520E+02 -.124E+02   0.163E+02 -.548E+01 0.281E+01
   0.105E+03 -.400E+02 0.122E+01   -.125E+03 0.471E+02 -.407E+01   0.160E+02 -.572E+01 0.228E+01
   0.107E+03 -.409E+02 0.589E+01   -.127E+03 0.474E+02 -.925E+01   0.163E+02 -.533E+01 0.271E+01
   0.105E+03 -.466E+02 0.454E+01   -.125E+03 0.533E+02 -.809E+01   0.161E+02 -.545E+01 0.286E+01
   -.677E+02 -.571E+02 0.740E+02   0.818E+02 0.631E+02 -.876E+02   -.114E+02 -.485E+01 0.110E+02
   -.725E+02 -.474E+02 0.733E+02   0.865E+02 0.538E+02 -.868E+02   -.113E+02 -.519E+01 0.109E+02
   -.725E+02 -.347E+02 0.718E+02   0.864E+02 0.420E+02 -.856E+02   -.112E+02 -.592E+01 0.112E+02
   -.743E+02 -.487E+02 0.791E+02   0.876E+02 0.558E+02 -.926E+02   -.108E+02 -.575E+01 0.109E+02
   -.766E+02 -.520E+02 0.739E+02   0.904E+02 0.583E+02 -.871E+02   -.112E+02 -.508E+01 0.107E+02
   -.755E+02 -.457E+02 0.738E+02   0.895E+02 0.520E+02 -.875E+02   -.113E+02 -.515E+01 0.111E+02
   -.735E+02 -.448E+02 0.725E+02   0.873E+02 0.515E+02 -.858E+02   -.112E+02 -.543E+01 0.107E+02
   -.741E+02 -.503E+02 0.771E+02   0.882E+02 0.575E+02 -.904E+02   -.115E+02 -.584E+01 0.108E+02
   0.772E+02 0.456E+02 -.729E+02   -.913E+02 -.523E+02 0.865E+02   0.114E+02 0.541E+01 -.110E+02
   0.889E+02 0.484E+02 -.770E+02   -.103E+03 -.554E+02 0.892E+02   0.110E+02 0.569E+01 -.988E+01
   0.734E+02 0.512E+02 -.722E+02   -.874E+02 -.578E+02 0.856E+02   0.113E+02 0.534E+01 -.109E+02
   0.729E+02 0.494E+02 -.745E+02   -.868E+02 -.562E+02 0.879E+02   0.112E+02 0.550E+01 -.109E+02
   0.725E+02 0.466E+02 -.752E+02   -.860E+02 -.537E+02 0.887E+02   0.109E+02 0.573E+01 -.109E+02
   0.617E+02 0.452E+02 -.812E+02   -.760E+02 -.517E+02 0.953E+02   0.116E+02 0.529E+01 -.114E+02
   0.735E+02 0.479E+02 -.745E+02   -.874E+02 -.542E+02 0.880E+02   0.112E+02 0.513E+01 -.110E+02
   0.741E+02 0.463E+02 -.763E+02   -.880E+02 -.528E+02 0.898E+02   0.112E+02 0.528E+01 -.110E+02
   -.298E+02 -.214E+02 -.138E+02   0.302E+02 0.207E+02 0.145E+02   -.138E+00 0.691E+00 -.365E+00
 -----------------------------------------------------------------------------------------------
   0.268E+00 -.102E+01 0.135E+01   -.107E-13 0.338E-12 -.604E-13   0.195E+00 0.524E+00 -.897E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59857      2.69381      4.97848         0.001494      0.059379      0.007718
      1.61217     -1.00156     11.88034        -0.004520      0.004594      0.009801
      1.83551     10.13143      4.95816         0.040904     -0.041304     -0.016473
     -0.19948      6.49646     11.87112        -0.042551     -0.020708      0.006365
     10.92786      2.64787      4.98480        -0.001868      0.004190      0.009804
      8.94785     -0.98145     11.85782         0.002833      0.032010     -0.006569
      9.11687     10.13849      4.98704        -0.030411     -0.015410      0.004367
      7.17095      6.48603     11.83872         0.062368     -0.048784     -0.000794
     -0.06424      1.23117      1.90603        -0.003183     -0.000499      0.029191
     -2.03736     -2.43659      8.79559        -0.000537      0.004776      0.004443
     -1.87247      8.71397      1.87951         0.006961     -0.019427     -0.010132
     -3.84974      5.08798      8.78283         0.000852     -0.005487     -0.006031
      7.26803      1.22574      1.91543         0.010164      0.004745      0.008582
      5.29343     -2.41143      8.80500         0.003880      0.011880      0.034191
      5.46868      8.73657      1.89392         0.000755     -0.005802     -0.003541
      3.47616      5.05063      8.77178         0.012597     -0.058080     -0.020241
      1.85765     -5.25228     12.33960        -0.010451      0.003299      0.010368
      2.03394      5.94721      5.46909        -0.000110      0.005541     -0.000072
      0.05450      2.29464     12.33858         0.000601     -0.000340      0.000534
     11.18986     -1.59487      5.45823        -0.008538      0.001364     -0.002885
      9.20236     -5.20258     12.34948         0.008088      0.012207      0.000686
      9.36095      5.93469      5.46115        -0.000574     -0.001251     -0.003401
      7.38139      2.28208     12.34204        -0.002969     -0.001941      0.003681
     -0.29741      5.45184      1.42007         0.005748      0.000481     -0.003035
     -2.27984      1.81295      8.29744         0.001430     -0.000255      0.004042
     -2.12366     12.95942      1.39116        -0.007566     -0.004496     -0.006413
     -4.09230      9.29815      8.30121         0.005448      0.008140     -0.003240
      7.02030      5.44469      1.42717         0.000258     -0.002955     -0.000275
      5.04244      1.78624      8.30533        -0.000167     -0.005610     -0.008305
      5.22747     12.96423      1.41938        -0.000748      0.001217      0.005238
      3.23341      9.35457      8.26550         0.010642      0.008946     -0.005545
      3.82972      5.40551      1.16745         0.006414     -0.005712      0.009022
      1.83968      1.76485      8.06400         0.005652      0.002076     -0.004502
      2.03129     12.90154      1.17151         0.024212     -0.014014     -0.006975
      0.02714      9.28731      8.03345         0.007592      0.006213      0.017631
     11.15705      5.39639      1.17253        -0.008141      0.001576      0.003770
      9.18552      1.74627      8.06248         0.000933     -0.016462     -0.009856
      9.34740     12.91494      1.16504        -0.032813     -0.001425      0.003105
      7.36986      9.24404      8.06026        -0.016767      0.009959      0.008462
     -0.28500     -1.50973      5.71935        -0.012449      0.002709      0.002143
     -2.26987     -5.16802     12.56539         0.014521     -0.002304      0.007448
     -2.09800      5.98362      5.70560         0.005826      0.002453     -0.006831
     -4.07439      2.33863     12.58291         0.021238     -0.007103      0.004174
      7.11653     -1.53155      5.71417        -0.007187     -0.006677     -0.004359
      5.03772     -5.17159     12.59847        -0.022795      0.004832      0.009201
      5.22771      5.98568      5.71434         0.005879     -0.001049     -0.012765
      3.24864      2.33844     12.58311        -0.011701      0.003064      0.007153
      3.77519      2.43353      1.05164        -0.007510      0.014818      0.021792
      1.74642     -1.21889      8.03116         0.013913     -0.004932     -0.016955
      1.97516      9.92706      1.07468         0.024601     -0.003205     -0.004366
     -0.02014      6.29878      7.95520         0.005981     -0.007962      0.005764
     11.09827      2.40371      1.08408        -0.015847     -0.020721      0.004414
      9.17047     -1.23404      7.96669        -0.002631     -0.005394      0.008260
      9.30192      9.92674      1.07434        -0.020943      0.001489      0.008977
      7.31518      6.26826      7.95647        -0.007501      0.001121     -0.010899
     -0.23124      1.46613      5.80786        -0.003328     -0.000790      0.011495
     -2.22377     -2.18529     12.67734         0.010248      0.001199     -0.009765
     -2.05574      8.96094      5.80274         0.014021      0.011991     -0.004395
     -4.02446      5.31603     12.68024         0.003592     -0.002138     -0.006579
      7.08931      1.45177      5.81707         0.003143      0.002359     -0.009190
      5.09987     -2.19498     12.69089        -0.005741     -0.007554      0.003347
      5.29465      8.97036      5.79973        -0.001772     -0.000445     -0.014737
      3.29587      5.31513     12.68373        -0.017431      0.012571      0.002406
      3.62515     -0.19186      2.67123         0.004850     -0.003364      0.013217
      1.63258     -3.85223      9.63222         0.002157      0.008360      0.007532
      1.83175      7.32056      2.74339         0.010233      0.007143      0.003496
     -0.15397      3.69442      9.62390         0.014401     -0.000098      0.000260
     10.95719     -0.20600      2.74597        -0.004640      0.003682     -0.004090
      8.98212     -3.84847      9.60787        -0.012801      0.011355     -0.014983
      9.15557      7.31629      2.74410        -0.006118     -0.000520     -0.004599
      7.17362      3.65785      9.62614         0.007487      0.009648     -0.025396
     -0.09177      4.07069      4.13785        -0.000623      0.005615      0.002813
     -2.07572      0.42475     11.01079         0.005543     -0.005872      0.019066
     -1.95388     11.56107      4.10952        -0.000021      0.014217      0.009699
     -3.87915      7.92639     11.01508         0.007622      0.000108     -0.001582
      7.22538      4.06271      4.14538        -0.007511     -0.006687     -0.005623
      5.24871      0.41274     11.02268        -0.022246     -0.009850      0.009381
      5.48540     11.57400      4.12497        -0.017473     -0.010198     -0.008694
      3.40581      7.92855     11.02458        -0.019136      0.015803      0.016380
     -1.79700     -1.97941      5.84140         0.000674      0.008631      0.003779
     -3.79785     -5.62229     12.70182        -0.006498     -0.004461      0.000710
     -3.62294      5.54149      5.84214         0.003041      0.005769      0.000045
     -5.60050      1.89652     12.72103        -0.011934     -0.001895     -0.001150
      5.59915     -2.02880      5.87030         0.013985      0.019749      0.004430
      3.52394     -5.64234     12.72620        -0.009571      0.012291      0.011611
      3.69926      5.54822      5.85669        -0.001952     -0.002179     -0.001485
      1.72196      1.90120     12.71851         0.007594     -0.000884      0.000435
      5.35680      5.84357      1.03407        -0.010187     -0.006412      0.000625
      3.37388      2.17484      7.92608         0.001704      0.012126     -0.003111
      3.55588     13.34687      1.04669        -0.016218     -0.004622     -0.004791
      1.56364      9.70921      7.90310         0.006626     -0.009842      0.012046
     12.68376      5.83606      1.03713         0.002926      0.006963     -0.006850
     10.70450      2.20722      7.91179         0.000846     -0.002885      0.002402
     10.86985     13.36682      1.01631         0.021875      0.003532     -0.010748
      8.89231      9.69260      7.92693         0.005467     -0.004177     -0.003048
      3.89499      1.36804      2.28024        -0.011779     -0.016837      0.017083
      1.83742     -2.26182      9.26219         0.000230     -0.012127      0.010215
      2.09758      8.88652      2.31559         0.001958     -0.007489      0.001332
      0.09954      5.26759      9.20648         0.004245     -0.001392     -0.006052
     11.22538      1.36170      2.31886        -0.001582      0.008277     -0.002123
      9.27614     -2.28991      9.20021         0.007405      0.016868     -0.005222
      9.41885      8.88328      2.31389         0.002639     -0.001731     -0.002835
      7.44135      5.22197      9.19201        -0.000688     -0.020067      0.012288
     -0.34573      2.50239      4.56395        -0.000052      0.009214     -0.001405
     -2.34446     -1.14134     11.43994         0.003299     -0.000708      0.003058
     -2.19533     10.01047      4.55800         0.017712      0.006292      0.006855
     -4.16202      6.36806     11.45233        -0.001100     -0.006029     -0.011906
      6.96402      2.49582      4.57887        -0.001495      0.002161     -0.000709
      4.97570     -1.15232     11.45321         0.000021      0.020628     -0.010999
      5.18930     10.01639      4.56183        -0.000129     -0.002009     -0.000758
      3.18410      6.37226     11.43788        -0.004340      0.001257      0.011050
      5.03853      2.34362      0.10307         0.007383     -0.022882      0.003966
      3.05348     -1.33065      7.11539        -0.016709     -0.011534      0.017035
      3.23528      9.86173      0.11294        -0.009979      0.000680      0.007170
      1.24680      6.22206      7.00121         0.010598      0.003423      0.003972
     12.35110      2.29574      0.10364        -0.002494     -0.027404     -0.019073
     10.41970     -1.33295      6.99735        -0.000184      0.001457     -0.006988
     10.56261      9.84486      0.11560         0.020189      0.000198     -0.013750
      8.56965      6.20076      6.98969        -0.001064      0.000258      0.002291
     -1.49022      1.54360      6.76754         0.004213      0.006692      0.001707
     -3.48129     -2.11550     13.64365        -0.014115     -0.005612      0.006983
     -3.30968      9.03956      6.76608         0.003088      0.015055      0.000576
     -5.28692      5.38436     13.63971        -0.003474      0.001821     -0.014287
      5.82103      1.51278      6.76989        -0.008194     -0.002774     -0.000536
      3.84691     -2.12738     13.65898         0.000650      0.002727      0.000457
      4.02639      9.06591      6.75399        -0.005076     -0.007229     -0.001911
      2.03344      5.41737     13.63399         0.006581     -0.006230     -0.008718
      4.86030     -1.08289      2.12421        -0.015302      0.005791      0.000746
      2.87814     -4.67151      8.96583         0.014637     -0.017890     -0.003913
      3.05708      6.44967      2.11521        -0.001150     -0.006084      0.004450
      1.08426      2.84373      8.98584         0.002671     -0.005423      0.002268
     12.18279     -1.07354      2.11361         0.010422     -0.010803     -0.005168
     10.19531     -4.74870      9.01230         0.004249     -0.013469     -0.015301
     10.38292      6.44211      2.11803         0.012709     -0.016189     -0.008425
      8.40207      2.77954      9.01297        -0.015665      0.015222      0.014762
     -1.32410      4.93469      4.76237        -0.001795      0.011785     -0.006614
     -3.30603      1.29121     11.63541        -0.009889      0.004569      0.006830
     -3.09526     12.48481      4.77656        -0.010797      0.008644     -0.016887
     -5.10192      8.81844     11.62407        -0.000729     -0.004098      0.005481
      5.99483      4.93196      4.77055        -0.005851      0.002279      0.004216
      4.02275      1.29245     11.63849         0.009857     -0.007956     -0.014582
      4.28598     12.47977      4.75367        -0.020025      0.002484      0.004977
      2.21599      8.81414     11.64721        -0.012648     -0.008687      0.000088
      3.69199     -0.20272      4.29717        -0.003590     -0.010967     -0.014259
      1.74135     -3.92509     11.22332        -0.007471     -0.000031      0.009075
      1.91997      7.27722      4.34267         0.000475      0.001948      0.001821
     -0.06249      3.63384     11.22118         0.001118     -0.002510      0.002501
     11.04726     -0.26006      4.34220        -0.001397     -0.001914      0.010466
      9.03196     -3.91197     11.21007         0.008858      0.010978     -0.000566
      9.24550      7.27045      4.34182        -0.001446     -0.002761      0.004451
      7.25182      3.61837     11.22465         0.000759     -0.003599      0.018263
     -0.17510      4.11560      2.53875         0.000817      0.000319     -0.010688
     -2.15697      0.47546      9.41325         0.000879      0.003804     -0.014410
     -2.01786     11.63103      2.52235        -0.008214      0.003106     -0.022910
     -3.95840      7.96427      9.41750         0.000356      0.002260     -0.007661
      7.13398      4.10792      2.54682         0.003525     -0.000946     -0.001104
      5.16661      0.45187      9.42358        -0.002226      0.002853     -0.009614
      5.38550     11.62483      2.52848        -0.006573      0.002653      0.001614
      3.38939      8.02341      9.42500         0.030305      0.029362      0.008306
      3.66922      3.89423      1.75145         0.001242     -0.019810      0.006440
      1.64973      0.26582      8.67458         0.014334      0.003107     -0.005762
      1.86086     11.40003      1.76477        -0.000561      0.007261     -0.003444
     -0.13550      7.78238      8.62272         0.000816     -0.002535      0.006387
     11.00815      3.88024      1.74977         0.015212      0.005571     -0.015872
      9.06329      0.23416      8.65196        -0.005024      0.012039     -0.000405
      9.19927     11.40681      1.74743         0.002761      0.001647     -0.003905
      7.20381      7.73874      8.64997        -0.002694     -0.001970      0.000547
     -0.11915     -0.00990      5.12602        -0.002747      0.010976     -0.000720
     -2.12664     -3.65826     11.98474         0.003469     -0.008686      0.005599
     -1.93716      7.49399      5.11751         0.003069      0.011865      0.001866
     -3.90916      3.84679     11.99698        -0.000047      0.001235     -0.001119
      7.20002     -0.02194      5.12815         0.011290      0.004650     -0.007212
      5.20357     -3.67228     12.00581         0.000100      0.004486      0.006830
      5.38702      7.49416      5.12799         0.001323     -0.008683     -0.005991
      3.40463      3.85080     11.99492         0.001103     -0.002392     -0.001902
      1.31267      4.53965      4.73330         0.000136      0.007490     -0.001687
     -0.66957      0.88873     11.60419         0.000475      0.002092      0.000378
     -0.49600     11.98836      4.68784        -0.013690      0.010693     -0.009912
     -2.46981      8.37675     11.61277        -0.007169     -0.007526     -0.004492
      8.63448      4.52791      4.72847         0.012124      0.007467      0.005512
      6.65860      0.87181     11.61032         0.008317      0.011363      0.000623
      6.89785     12.02059      4.71509         0.000767      0.009701      0.009252
      4.84517      8.40817     11.58600        -0.013192      0.019394      0.015357
      2.21406     -0.67308      2.12792        -0.010969     -0.010348     -0.013858
      0.23569     -4.33318      9.03514        -0.004322     -0.001185     -0.000040
      0.42175      6.85818      2.15796        -0.009095     -0.009390     -0.006920
     -1.55584      3.22106      9.03078        -0.008116     -0.006758     -0.003282
      9.54811     -0.66256      2.15354        -0.001829      0.000564     -0.000774
      7.56538     -4.29789      9.02165         0.012481      0.039294     -0.016742
      7.74640      6.85125      2.15943         0.003114     -0.001465     -0.000783
      5.76596      3.19594      9.03261         0.002912     -0.002575      0.002010
      1.17016      1.76379      6.57894         0.003999      0.007249     -0.002855
     -0.82242     -1.88309     13.44566        -0.008165     -0.008774      0.005335
     -0.65435      9.30894      6.55246         0.011008     -0.003533      0.005345
     -2.63008      5.63627     13.45711        -0.003638     -0.003358     -0.008793
      8.48634      1.75291      6.58959         0.001486      0.003403      0.007106
      6.50499     -1.89337     13.45164         0.006033      0.010231     -0.000184
      6.68462      9.27309      6.58380         0.006792     -0.001719      0.002687
      4.69278      5.64650     13.44225        -0.000423      0.001691      0.004510
      2.37533      2.11563      0.28962        -0.003976     -0.005570     -0.000504
      0.39271     -1.53443      7.19875        -0.007226      0.003630     -0.002736
      0.57637      9.62030      0.30583        -0.016188     -0.005782     -0.013287
     -1.41256      5.97473      7.18331         0.011012      0.000892     -0.001500
      9.70475      2.09242      0.30834        -0.012858      0.003770      0.017701
      7.77542     -1.54309      7.19640        -0.007311      0.004734     -0.007140
      7.90123      9.62668      0.30331         0.011770     -0.000421      0.001232
      5.91071      5.96476      7.19342         0.005358     -0.003012      0.006878
      3.85294     -1.57963      5.49083        -0.002032     -0.002696      0.003021
 -----------------------------------------------------------------------------------
    total drift:                               -0.030333     -0.015036     -0.002103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17729085 eV

  energy  without entropy=    -2095.14908137  energy(sigma->0) =    -2095.16318611

 d Force = 0.1191401E-02[ 0.657E-03, 0.173E-02]  d Energy = 0.1199792E-02-0.839E-05
 d Force =-0.2806331E+00[-0.284E+00,-0.277E+00]  d Ewald  =-0.2806340E+00 0.836E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9412: real time      2.9534


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.347E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8606
 eigenvalue spectrum of G is  5.3921  0.1341  0.0557


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0823
    FEWALD:  cpu time      0.0127: real time      0.0128
    ORTHCH:  cpu time      0.7367: real time      0.7405
    POTLOK:  cpu time      2.9353: real time      2.9476
    EDDIAG:  cpu time     83.2430: real time     83.6854
    CHARGE:  cpu time      0.2568: real time      0.2580
 writing wavefunctions
     LOOP+:  cpu time   2145.1085: real time   2168.0749


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      4.4691: real time      4.4931
    SETDIJ:  cpu time      3.2163: real time      3.2327
    TRIAL :  cpu time     85.6269: real time     86.1845
    CORREC:  cpu time    124.0368: real time    127.4375
    CHARGE:  cpu time      3.3487: real time      3.3650
    --------------------------------------------
      LOOP:  cpu time    220.7123: real time    224.7275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1362511E-01  (-0.1216653E-01)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9839125 magnetization       3.5739291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.56482431
  -exchange      EXHF   =      4799.93108596
  -V(xc)+E(xc)   XCENC  =      1966.99014705
  PAW double counting   =    318879.35651068  -318001.82311346
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.10876426
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16366516 eV

  energy without entropy =    -2095.13545568  energy(sigma->0) =    -2095.14956042
  exchange ACFDT corr.  =        -0.60829350  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2398: real time      0.2410
    SETDIJ:  cpu time      2.6883: real time      2.6997
    TRIAL :  cpu time     85.2675: real time     85.7323
    CORREC:  cpu time     86.5392: real time     86.9914
    CHARGE:  cpu time      0.2678: real time      0.2692
    --------------------------------------------
      LOOP:  cpu time    175.0428: real time    175.9768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219230E-01  (-0.2279548E-02)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9844298 magnetization       3.5739371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.30089208
  -exchange      EXHF   =      4799.91779213
  -V(xc)+E(xc)   XCENC  =      1966.98376970
  PAW double counting   =    318860.84683247  -317983.31461566
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.36403720
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17585746 eV

  energy without entropy =    -2095.14764798  energy(sigma->0) =    -2095.16175272
  exchange ACFDT corr.  =        -0.60868871  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2430
    SETDIJ:  cpu time      2.6926: real time      2.7044
    TRIAL :  cpu time     85.5198: real time     85.9928
    CORREC:  cpu time     86.4883: real time     86.9497
    CHARGE:  cpu time      0.2627: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time    175.2167: real time    176.1681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279590E-02  (-0.3370763E-03)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843388 magnetization       3.5738828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.45196434
  -exchange      EXHF   =      4799.92929161
  -V(xc)+E(xc)   XCENC  =      1966.98946712
  PAW double counting   =    318875.11617501  -317997.58541291
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23098673
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17813705 eV

  energy without entropy =    -2095.14992757  energy(sigma->0) =    -2095.16403231
  exchange ACFDT corr.  =        -0.60874095  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2443
    SETDIJ:  cpu time      2.6967: real time      2.7075
    TRIAL :  cpu time     85.3490: real time     85.8359
    CORREC:  cpu time     86.3955: real time     86.8634
    CHARGE:  cpu time      0.2546: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time    174.9511: real time    175.9219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3370513E-03  (-0.7849864E-04)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842705 magnetization       3.5738551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.44314577
  -exchange      EXHF   =      4799.92704283
  -V(xc)+E(xc)   XCENC  =      1966.98849040
  PAW double counting   =    318877.39044948  -317999.85985633
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23674789
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17847410 eV

  energy without entropy =    -2095.15026463  energy(sigma->0) =    -2095.16436936
  exchange ACFDT corr.  =        -0.60879747  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2446
    SETDIJ:  cpu time      2.6912: real time      2.7022
    TRIAL :  cpu time     85.4938: real time     85.9691
    CORREC:  cpu time     86.4291: real time     86.9315
    CHARGE:  cpu time      0.2600: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    175.1182: real time    176.1139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7849743E-04  (-0.1891552E-04)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9842969 magnetization       3.5738457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.43330258
  -exchange      EXHF   =      4799.92572942
  -V(xc)+E(xc)   XCENC  =      1966.98790117
  PAW double counting   =    318874.09009694  -317996.55942717
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24484357
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17855260 eV

  energy without entropy =    -2095.15034312  energy(sigma->0) =    -2095.16444786
  exchange ACFDT corr.  =        -0.60886042  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2443
    SETDIJ:  cpu time      2.6966: real time      2.7083
    TRIAL :  cpu time     85.3294: real time     85.8289
    CORREC:  cpu time     86.4627: real time     86.9311
    CHARGE:  cpu time      0.2579: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    175.0007: real time    175.9853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890777E-04  (-0.6287279E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843209 magnetization       3.5738391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.43750515
  -exchange      EXHF   =      4799.92608740
  -V(xc)+E(xc)   XCENC  =      1966.98808780
  PAW double counting   =    318870.98290721  -317993.45218337
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24125858
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17857151 eV

  energy without entropy =    -2095.15036203  energy(sigma->0) =    -2095.16446677
  exchange ACFDT corr.  =        -0.60890622  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2406: real time      0.2419
    SETDIJ:  cpu time      2.7002: real time      2.7111
    TRIAL :  cpu time     85.3864: real time     85.8622
    CORREC:  cpu time     86.4468: real time     86.9200
    CHARGE:  cpu time      0.2628: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    175.0485: real time    176.0123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6282069E-05  (-0.2664565E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843215 magnetization       3.5738315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.44242769
  -exchange      EXHF   =      4799.92643042
  -V(xc)+E(xc)   XCENC  =      1966.98827048
  PAW double counting   =    318869.84352139  -317992.31282418
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23684140
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17857779 eV

  energy without entropy =    -2095.15036831  energy(sigma->0) =    -2095.16447305
  exchange ACFDT corr.  =        -0.60894630  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2433
    SETDIJ:  cpu time      2.6952: real time      2.7057
    TRIAL :  cpu time     90.9146: real time     91.4175
    CORREC:  cpu time     86.4782: real time     87.0015
    CHARGE:  cpu time      0.2781: real time      0.2797
    --------------------------------------------
      LOOP:  cpu time    180.6089: real time    181.6596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2664527E-05  (-0.1365127E-05)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843125 magnetization       3.5738245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.44329650
  -exchange      EXHF   =      4799.92640365
  -V(xc)+E(xc)   XCENC  =      1966.98827184
  PAW double counting   =    318870.04959753  -317992.51888017
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23597000
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17858046 eV

  energy without entropy =    -2095.15037098  energy(sigma->0) =    -2095.16447572
  exchange ACFDT corr.  =        -0.60898666  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2436
    SETDIJ:  cpu time      2.6901: real time      2.7040
    TRIAL :  cpu time     85.1646: real time     85.6388
    CORREC:  cpu time     86.5199: real time     86.9788
    CHARGE:  cpu time      0.2577: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    174.8862: real time    175.8390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365513E-05  (-0.5969205E-06)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843103 magnetization       3.5738222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.44292883
  -exchange      EXHF   =      4799.92631700
  -V(xc)+E(xc)   XCENC  =      1966.98823610
  PAW double counting   =    318870.59536223  -317993.06460259
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23625891
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17858182 eV

  energy without entropy =    -2095.15037234  energy(sigma->0) =    -2095.16447708
  exchange ACFDT corr.  =        -0.60902717  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2403: real time      0.2418
    SETDIJ:  cpu time      2.6941: real time      2.7061
    TRIAL :  cpu time     85.3307: real time     85.7793
    CORREC:  cpu time     86.4368: real time     86.8938
    EDDIAG:  cpu time     83.0494: real time     83.4824
    CHARGE:  cpu time      0.3111: real time      0.3125
    --------------------------------------------
      LOOP:  cpu time    258.0634: real time    259.4262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5968905E-06  (-0.2865347E-06)
 number of electron    1124.0000015 magnetization       4.9999986
 augmentation part      141.9843121 magnetization       3.5738224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.69421643
  -Hartree energ DENC   =    -27111.44340242
  -exchange      EXHF   =      4799.92643601
  -V(xc)+E(xc)   XCENC  =      1966.98825166
  PAW double counting   =    318870.87233201  -317993.34156116
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23584914
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17858242 eV

  energy without entropy =    -2095.15037294  energy(sigma->0) =    -2095.16447768
  exchange ACFDT corr.  =        -0.60905914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9085


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2725       2  -5.0977       3  -5.2811       4  -5.1778       5  -5.1228
       6  -5.1723       7  -5.1385       8  -5.2813       9  -5.2525      10  -5.1542
      11  -5.1680      12  -5.0870      13  -5.2048      14  -5.2239      15  -5.1073
      16  -5.2709      17 -70.7322      18 -70.7388      19 -70.6998      20 -70.7366
      21 -71.2159      22 -70.6841      23 -70.6956      24 -70.7246      25 -70.6867
      26 -70.8822      27 -70.7364      28 -70.7043      29 -70.7295      30 -70.7861
      31 -71.0890      32 -81.9801      33 -82.0258      34 -82.0781      35 -82.1027
      36 -82.0019      37 -81.9639      38 -82.0341      39 -82.0148      40 -82.0984
      41 -82.0869      42 -81.9691      43 -81.9393      44 -82.0721      45 -82.1651
      46 -81.9806      47 -81.9810      48 -82.0682      49 -82.1429      50 -81.9607
      51 -81.9921      52 -82.1501      53 -82.0022      54 -81.9560      55 -81.9554
      56 -81.9771      57 -81.9789      58 -82.0965      59 -81.9978      60 -81.9962
      61 -81.9879      62 -82.0364      63 -82.1398      64 -82.0290      65 -81.6639
      66 -81.6179      67 -81.6204      68 -81.6643      69 -81.8314      70 -81.6030
      71 -81.6098      72 -81.6213      73 -81.5713      74 -82.0736      75 -81.6496
      76 -81.6116      77 -81.6177      78 -81.6627      79 -82.3036      80 -63.4640
      81 -63.6422      82 -63.3721      83 -63.3763      84 -63.8332      85 -63.5324
      86 -63.4177      87 -63.3801      88 -63.3927      89 -63.4372      90 -63.4778
      91 -63.6171      92 -63.4124      93 -63.3692      94 -63.4983      95 -63.4243
      96 -64.5214      97 -64.3378      98 -64.2310      99 -64.2380     100 -64.3184
     101 -64.3680     102 -64.2141     103 -64.2258     104 -64.2357     105 -64.2073
     106 -64.5764     107 -64.2571     108 -64.2365     109 -64.2426     110 -64.2871
     111 -64.6861     112 -63.3892     113 -63.8857     114 -63.2967     115 -63.3427
     116 -63.7285     117 -63.3500     118 -63.2896     119 -63.2899     120 -63.3057
     121 -63.3255     122 -63.3851     123 -63.3908     124 -63.3452     125 -63.3088
     126 -63.4784     127 -63.4185     128 -64.3883     129 -64.2076     130 -64.1154
     131 -64.1465     132 -64.1653     133 -64.2406     134 -64.1208     135 -64.1007
     136 -64.1082     137 -64.0717     138 -64.4415     139 -64.1842     140 -64.1171
     141 -64.1167     142 -64.2075     143 -64.5864     144 -64.3120     145 -63.1098
     146 -63.0987     147 -63.0814     148 -63.1179     149 -63.4673     150 -63.0558
     151 -63.0768     152 -63.0984     153 -63.0379     154 -63.4149     155 -63.1008
     156 -63.0741     157 -63.0927     158 -63.1308     159 -64.1306     160 -64.1768
     161 -64.2652     162 -64.1720     163 -64.1841     164 -64.2260     165 -64.1432
     166 -64.1445     167 -64.1510     168 -64.2003     169 -64.1737     170 -64.1657
     171 -64.1148     172 -64.2135     173 -64.2260     174 -64.1449     175 -64.2029
     176 -63.0903     177 -63.0331     178 -64.3757     179 -63.1212     180 -63.0514
     181 -63.0662     182 -63.1133     183 -64.5910     184 -63.4019     185 -63.1144
     186 -63.0751     187 -63.0543     188 -63.1198     189 -63.3662     190 -63.0498
     191 -63.0831     192 -64.2371     193 -64.2126     194 -64.3176     195 -64.2761
     196 -64.2132     197 -64.2158     198 -64.2537     199 -64.3215     200 -64.3088
     201 -64.3815     202 -64.1812     203 -64.2011     204 -64.3820     205 -64.2858
     206 -64.1942     207 -64.2022     208 -42.7292



 E-fermi :  -1.3070     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2680182138

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8294      1.00000
      2     -23.7584      1.00000
      3     -23.7149      1.00000
      4     -23.6926      1.00000
      5     -23.6015      1.00000
      6     -23.5910      1.00000
      7     -23.5492      1.00000
      8     -23.5451      1.00000
      9     -23.4756      1.00000
     10     -23.3806      1.00000
     11     -23.3377      1.00000
     12     -23.2853      1.00000
     13     -23.2743      1.00000
     14     -23.2567      1.00000
     15     -23.2405      1.00000
     16     -23.2204      1.00000
     17     -23.0507      1.00000
     18     -23.0287      1.00000
     19     -23.0206      1.00000
     20     -22.9959      1.00000
     21     -22.9907      1.00000
     22     -22.9784      1.00000
     23     -22.9658      1.00000
     24     -22.9560      1.00000
     25     -22.9512      1.00000
     26     -22.9413      1.00000
     27     -22.9261      1.00000
     28     -22.9219      1.00000
     29     -22.7064      1.00000
     30     -22.6227      1.00000
     31     -22.5753      1.00000
     32     -22.5453      1.00000
     33     -22.4507      1.00000
     34     -22.4027      1.00000
     35     -22.3766      1.00000
     36     -22.3440      1.00000
     37     -22.3391      1.00000
     38     -22.3345      1.00000
     39     -22.3173      1.00000
     40     -22.3104      1.00000
     41     -22.2942      1.00000
     42     -22.2859      1.00000
     43     -22.2694      1.00000
     44     -22.2559      1.00000
     45     -22.1452      1.00000
     46     -21.9839      1.00000
     47     -21.9463      1.00000
     48     -21.9027      1.00000
     49     -21.8634      1.00000
     50     -21.8593      1.00000
     51     -21.8556      1.00000
     52     -21.8461      1.00000
     53     -21.8247      1.00000
     54     -21.8204      1.00000
     55     -21.8183      1.00000
     56     -21.8137      1.00000
     57     -21.8127      1.00000
     58     -21.7922      1.00000
     59     -21.7906      1.00000
     60     -21.7894      1.00000
     61     -21.7838      1.00000
     62     -21.7720      1.00000
     63     -21.7649      1.00000
     64     -21.7543      1.00000
     65     -21.7436      1.00000
     66     -21.7403      1.00000
     67     -21.7297      1.00000
     68     -21.6030      1.00000
     69     -21.5864      1.00000
     70     -21.5283      1.00000
     71     -21.4987      1.00000
     72     -21.4825      1.00000
     73     -21.4549      1.00000
     74     -21.4405      1.00000
     75     -21.4126      1.00000
     76     -21.4031      1.00000
     77     -21.3861      1.00000
     78     -21.3772      1.00000
     79     -21.3605      1.00000
     80     -21.3538      1.00000
     81     -21.3279      1.00000
     82     -21.3141      1.00000
     83     -21.2870      1.00000
     84     -21.2802      1.00000
     85     -21.2769      1.00000
     86     -21.2609      1.00000
     87     -21.2457      1.00000
     88     -21.1532      1.00000
     89     -21.1428      1.00000
     90     -21.0873      1.00000
     91     -21.0764      1.00000
     92     -21.0637      1.00000
     93     -21.0533      1.00000
     94     -21.0397      1.00000
     95     -21.0327      1.00000
     96     -21.0123      1.00000
     97     -20.9994      1.00000
     98     -20.9895      1.00000
     99     -20.9804      1.00000
    100     -20.9743      1.00000
    101     -20.9675      1.00000
    102     -20.9616      1.00000
    103     -20.9531      1.00000
    104     -20.9492      1.00000
    105     -20.9348      1.00000
    106     -20.9064      1.00000
    107     -20.9058      1.00000
    108     -20.9027      1.00000
    109     -20.8920      1.00000
    110     -20.8875      1.00000
    111     -20.8773      1.00000
    112     -20.8711      1.00000
    113     -20.8667      1.00000
    114     -20.8645      1.00000
    115     -20.8264      1.00000
    116     -20.8145      1.00000
    117     -20.7345      1.00000
    118     -20.7290      1.00000
    119     -20.6834      1.00000
    120     -20.6724      1.00000
    121     -20.6495      1.00000
    122     -20.6445      1.00000
    123     -20.5454      1.00000
    124     -20.5438      1.00000
    125     -20.5083      1.00000
    126     -20.4998      1.00000
    127     -20.4772      1.00000
    128     -20.4697      1.00000
    129     -13.5618      1.00000
    130     -13.5587      1.00000
    131     -13.5509      1.00000
    132     -13.5435      1.00000
    133     -13.5319      1.00000
    134     -13.5316      1.00000
    135     -13.5258      1.00000
    136     -13.5230      1.00000
    137     -13.5138      1.00000
    138     -13.5063      1.00000
    139     -13.5011      1.00000
    140     -13.4964      1.00000
    141     -13.4937      1.00000
    142     -13.4872      1.00000
    143     -13.4845      1.00000
    144     -13.4777      1.00000
    145     -13.4765      1.00000
    146     -13.4646      1.00000
    147     -13.4598      1.00000
    148     -13.4568      1.00000
    149     -13.4518      1.00000
    150     -13.4464      1.00000
    151     -13.4365      1.00000
    152     -13.4338      1.00000
    153     -13.4324      1.00000
    154     -13.4273      1.00000
    155     -13.4262      1.00000
    156     -13.4159      1.00000
    157     -13.4097      1.00000
    158     -13.4051      1.00000
    159     -13.4009      1.00000
    160     -13.3927      1.00000
    161     -13.3865      1.00000
    162     -13.3831      1.00000
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    164     -13.3784      1.00000
    165     -13.3773      1.00000
    166     -13.3716      1.00000
    167     -13.3666      1.00000
    168     -13.3654      1.00000
    169     -13.3569      1.00000
    170     -13.3511      1.00000
    171     -13.3408      1.00000
    172     -13.3390      1.00000
    173     -13.3271      1.00000
    174     -13.3144      1.00000
    175     -13.3027      1.00000
    176     -13.2911      1.00000
    177     -11.5794      1.00000
    178     -11.4734      1.00000
    179     -11.3951      1.00000
    180     -11.3709      1.00000
    181     -10.9656      1.00000
    182     -10.9565      1.00000
    183     -10.8617      1.00000
    184     -10.8434      1.00000
    185     -10.8220      1.00000
    186     -10.8076      1.00000
    187     -10.7503      1.00000
    188     -10.7205      1.00000
    189     -10.6759      1.00000
    190     -10.6054      1.00000
    191     -10.5665      1.00000
    192     -10.5208      1.00000
    193     -10.2170      1.00000
    194     -10.1555      1.00000
    195     -10.1288      1.00000
    196     -10.0971      1.00000
    197     -10.0415      1.00000
    198     -10.0030      1.00000
    199      -9.9685      1.00000
    200      -9.9635      1.00000
    201      -9.9323      1.00000
    202      -9.8323      1.00000
    203      -9.8036      1.00000
    204      -9.7715      1.00000
    205      -9.5610      1.00000
    206      -9.4842      1.00000
    207      -9.3235      1.00000
    208      -9.2665      1.00000
    209      -9.0726      1.00000
    210      -9.0557      1.00000
    211      -9.0370      1.00000
    212      -8.9404      1.00000
    213      -8.8935      1.00000
    214      -8.8458      1.00000
    215      -8.8311      1.00000
    216      -8.8080      1.00000
    217      -8.8071      1.00000
    218      -8.7799      1.00000
    219      -8.7612      1.00000
    220      -8.7442      1.00000
    221      -8.6419      1.00000
    222      -8.5763      1.00000
    223      -8.4723      1.00000
    224      -8.4015      1.00000
    225      -8.3559      1.00000
    226      -8.2002      1.00000
    227      -8.1863      1.00000
    228      -8.1485      1.00000
    229      -8.0619      1.00000
    230      -8.0437      1.00000
    231      -7.9903      1.00000
    232      -7.9858      1.00000
    233      -7.9708      1.00000
    234      -7.9466      1.00000
    235      -7.9103      1.00000
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    238      -7.8590      1.00000
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    240      -7.8162      1.00000
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    246      -7.6891      1.00000
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    254      -7.4671      1.00000
    255      -7.4429      1.00000
    256      -7.4050      1.00000
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    258      -7.3924      1.00000
    259      -7.3386      1.00000
    260      -7.3331      1.00000
    261      -7.2822      1.00000
    262      -7.2099      1.00000
    263      -6.8962      1.00000
    264      -6.8557      1.00000
    265      -6.8375      1.00000
    266      -6.8059      1.00000
    267      -6.7761      1.00000
    268      -6.7736      1.00000
    269      -6.7410      1.00000
    270      -6.7374      1.00000
    271      -6.7017      1.00000
    272      -6.6973      1.00000
    273      -6.6734      1.00000
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    276      -6.5985      1.00000
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    289      -6.3582      1.00000
    290      -6.3148      1.00000
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    296      -6.1869      1.00000
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    299      -6.1378      1.00000
    300      -6.1257      1.00000
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    565      -1.2681      0.50000
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    643       9.9418      0.00000
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    645       9.9846      0.00000
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    699      11.1062      0.00000
    700      11.1734      0.00000
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    702      11.1923      0.00000
    703      11.2042      0.00000
    704      11.2148      0.00000
    705      11.2339      0.00000
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    724      11.6237      0.00000
    725      11.6362      0.00000
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    728      11.6881      0.00000
    729      11.7356      0.00000
    730      11.7459      0.00000
    731      11.8077      0.00000
    732      11.8103      0.00000
    733      11.8361      0.00000
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    735      11.8516      0.00000
    736      11.8540      0.00000
    737      11.8710      0.00000
    738      11.8739      0.00000
    739      11.9040      0.00000
    740      11.9254      0.00000
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    742      11.9528      0.00000
    743      11.9617      0.00000
    744      11.9659      0.00000
    745      11.9954      0.00000
    746      12.0068      0.00000
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    748      12.0201      0.00000
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    750      12.0457      0.00000
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    752      12.0827      0.00000
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    754      12.1147      0.00000
    755      12.1307      0.00000
    756      12.1390      0.00000
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    765      12.2763      0.00000
    766      12.3010      0.00000
    767      12.3388      0.00000
    768      12.4288      0.00000
 Fermi energy:        -1.3069656846

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7926      1.00000
      2     -23.7558      1.00000
      3     -23.7166      1.00000
      4     -23.6868      1.00000
      5     -23.5946      1.00000
      6     -23.5893      1.00000
      7     -23.5488      1.00000
      8     -23.5411      1.00000
      9     -23.4261      1.00000
     10     -23.3891      1.00000
     11     -23.3424      1.00000
     12     -23.2817      1.00000
     13     -23.2677      1.00000
     14     -23.2531      1.00000
     15     -23.2364      1.00000
     16     -23.2167      1.00000
     17     -23.0405      1.00000
     18     -23.0230      1.00000
     19     -23.0129      1.00000
     20     -23.0005      1.00000
     21     -22.9908      1.00000
     22     -22.9737      1.00000
     23     -22.9578      1.00000
     24     -22.9547      1.00000
     25     -22.9513      1.00000
     26     -22.9379      1.00000
     27     -22.9235      1.00000
     28     -22.9166      1.00000
     29     -22.6423      1.00000
     30     -22.6190      1.00000
     31     -22.5756      1.00000
     32     -22.5399      1.00000
     33     -22.4326      1.00000
     34     -22.3882      1.00000
     35     -22.3655      1.00000
     36     -22.3409      1.00000
     37     -22.3348      1.00000
     38     -22.3305      1.00000
     39     -22.3129      1.00000
     40     -22.3088      1.00000
     41     -22.2963      1.00000
     42     -22.2838      1.00000
     43     -22.2693      1.00000
     44     -22.2469      1.00000
     45     -21.9753      1.00000
     46     -21.9532      1.00000
     47     -21.9092      1.00000
     48     -21.8662      1.00000
     49     -21.8637      1.00000
     50     -21.8545      1.00000
     51     -21.8421      1.00000
     52     -21.8246      1.00000
     53     -21.8188      1.00000
     54     -21.8178      1.00000
     55     -21.8152      1.00000
     56     -21.8131      1.00000
     57     -21.7913      1.00000
     58     -21.7907      1.00000
     59     -21.7891      1.00000
     60     -21.7834      1.00000
     61     -21.7685      1.00000
     62     -21.7559      1.00000
     63     -21.7439      1.00000
     64     -21.7435      1.00000
     65     -21.7403      1.00000
     66     -21.7297      1.00000
     67     -21.6171      1.00000
     68     -21.5783      1.00000
     69     -21.5472      1.00000
     70     -21.4928      1.00000
     71     -21.4719      1.00000
     72     -21.4478      1.00000
     73     -21.4282      1.00000
     74     -21.4051      1.00000
     75     -21.3843      1.00000
     76     -21.3672      1.00000
     77     -21.3619      1.00000
     78     -21.3317      1.00000
     79     -21.3152      1.00000
     80     -21.2800      1.00000
     81     -21.2782      1.00000
     82     -21.2692      1.00000
     83     -21.2511      1.00000
     84     -21.2321      1.00000
     85     -21.1816      1.00000
     86     -21.1701      1.00000
     87     -21.1472      1.00000
     88     -21.1296      1.00000
     89     -21.0982      1.00000
     90     -21.0764      1.00000
     91     -21.0671      1.00000
     92     -21.0595      1.00000
     93     -21.0480      1.00000
     94     -21.0386      1.00000
     95     -21.0124      1.00000
     96     -21.0023      1.00000
     97     -20.9977      1.00000
     98     -20.9830      1.00000
     99     -20.9777      1.00000
    100     -20.9720      1.00000
    101     -20.9673      1.00000
    102     -20.9571      1.00000
    103     -20.9490      1.00000
    104     -20.9473      1.00000
    105     -20.9176      1.00000
    106     -20.9060      1.00000
    107     -20.9047      1.00000
    108     -20.8971      1.00000
    109     -20.8874      1.00000
    110     -20.8783      1.00000
    111     -20.8708      1.00000
    112     -20.8666      1.00000
    113     -20.8644      1.00000
    114     -20.8387      1.00000
    115     -20.8261      1.00000
    116     -20.8144      1.00000
    117     -20.7341      1.00000
    118     -20.7289      1.00000
    119     -20.6823      1.00000
    120     -20.6724      1.00000
    121     -20.6495      1.00000
    122     -20.6445      1.00000
    123     -20.5451      1.00000
    124     -20.5437      1.00000
    125     -20.5072      1.00000
    126     -20.4999      1.00000
    127     -20.4772      1.00000
    128     -20.4697      1.00000
    129     -13.5620      1.00000
    130     -13.5591      1.00000
    131     -13.5509      1.00000
    132     -13.5435      1.00000
    133     -13.5320      1.00000
    134     -13.5317      1.00000
    135     -13.5259      1.00000
    136     -13.5230      1.00000
    137     -13.5138      1.00000
    138     -13.5059      1.00000
    139     -13.5012      1.00000
    140     -13.4967      1.00000
    141     -13.4939      1.00000
    142     -13.4873      1.00000
    143     -13.4847      1.00000
    144     -13.4772      1.00000
    145     -13.4766      1.00000
    146     -13.4646      1.00000
    147     -13.4598      1.00000
    148     -13.4569      1.00000
    149     -13.4518      1.00000
    150     -13.4464      1.00000
    151     -13.4365      1.00000
    152     -13.4338      1.00000
    153     -13.4320      1.00000
    154     -13.4273      1.00000
    155     -13.4262      1.00000
    156     -13.4159      1.00000
    157     -13.4097      1.00000
    158     -13.4051      1.00000
    159     -13.4009      1.00000
    160     -13.3927      1.00000
    161     -13.3865      1.00000
    162     -13.3829      1.00000
    163     -13.3816      1.00000
    164     -13.3784      1.00000
    165     -13.3773      1.00000
    166     -13.3715      1.00000
    167     -13.3666      1.00000
    168     -13.3654      1.00000
    169     -13.3569      1.00000
    170     -13.3510      1.00000
    171     -13.3408      1.00000
    172     -13.3390      1.00000
    173     -13.3271      1.00000
    174     -13.3144      1.00000
    175     -13.3027      1.00000
    176     -13.2911      1.00000
    177     -11.5727      1.00000
    178     -11.4608      1.00000
    179     -11.3781      1.00000
    180     -11.3419      1.00000
    181     -10.9597      1.00000
    182     -10.9421      1.00000
    183     -10.8333      1.00000
    184     -10.8161      1.00000
    185     -10.8089      1.00000
    186     -10.7763      1.00000
    187     -10.7114      1.00000
    188     -10.7015      1.00000
    189     -10.6542      1.00000
    190     -10.5927      1.00000
    191     -10.5465      1.00000
    192     -10.4910      1.00000
    193     -10.1693      1.00000
    194     -10.1186      1.00000
    195     -10.0983      1.00000
    196     -10.0524      1.00000
    197     -10.0346      1.00000
    198      -9.9963      1.00000
    199      -9.9516      1.00000
    200      -9.9067      1.00000
    201      -9.8352      1.00000
    202      -9.8128      1.00000
    203      -9.7717      1.00000
    204      -9.7660      1.00000
    205      -9.2587      1.00000
    206      -9.0583      1.00000
    207      -8.9967      1.00000
    208      -8.9597      1.00000
    209      -8.9159      1.00000
    210      -8.8867      1.00000
    211      -8.8256      1.00000
    212      -8.8205      1.00000
    213      -8.7928      1.00000
    214      -8.7791      1.00000
    215      -8.7623      1.00000
    216      -8.6654      1.00000
    217      -8.6164      1.00000
    218      -8.4767      1.00000
    219      -8.4156      1.00000
    220      -8.3729      1.00000
    221      -8.2183      1.00000
    222      -8.1896      1.00000
    223      -8.1365      1.00000
    224      -8.0844      1.00000
    225      -8.0409      1.00000
    226      -8.0055      1.00000
    227      -7.9879      1.00000
    228      -7.9707      1.00000
    229      -7.9602      1.00000
    230      -7.9108      1.00000
    231      -7.8994      1.00000
    232      -7.8858      1.00000
    233      -7.8565      1.00000
    234      -7.8368      1.00000
    235      -7.8168      1.00000
    236      -7.8106      1.00000
    237      -7.7862      1.00000
    238      -7.7731      1.00000
    239      -7.7222      1.00000
    240      -7.7114      1.00000
    241      -7.6899      1.00000
    242      -7.6828      1.00000
    243      -7.6302      1.00000
    244      -7.5885      1.00000
    245      -7.5581      1.00000
    246      -7.5497      1.00000
    247      -7.5253      1.00000
    248      -7.5004      1.00000
    249      -7.4706      1.00000
    250      -7.4518      1.00000
    251      -7.4051      1.00000
    252      -7.3994      1.00000
    253      -7.3574      1.00000
    254      -7.3490      1.00000
    255      -7.3281      1.00000
    256      -7.2673      1.00000
    257      -7.1338      1.00000
    258      -7.0122      1.00000
    259      -6.8737      1.00000
    260      -6.8493      1.00000
    261      -6.8080      1.00000
    262      -6.7907      1.00000
    263      -6.7815      1.00000
    264      -6.7701      1.00000
    265      -6.7609      1.00000
    266      -6.7388      1.00000
    267      -6.7201      1.00000
    268      -6.6967      1.00000
    269      -6.6813      1.00000
    270      -6.6621      1.00000
    271      -6.6507      1.00000
    272      -6.6195      1.00000
    273      -6.5926      1.00000
    274      -6.5800      1.00000
    275      -6.5511      1.00000
    276      -6.5443      1.00000
    277      -6.5422      1.00000
    278      -6.5045      1.00000
    279      -6.4928      1.00000
    280      -6.4645      1.00000
    281      -6.4476      1.00000
    282      -6.4234      1.00000
    283      -6.3947      1.00000
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    285      -6.3710      1.00000
    286      -6.3642      1.00000
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    289      -6.2751      1.00000
    290      -6.2491      1.00000
    291      -6.2264      1.00000
    292      -6.2147      1.00000
    293      -6.1957      1.00000
    294      -6.1601      1.00000
    295      -6.1484      1.00000
    296      -6.1372      1.00000
    297      -6.1239      1.00000
    298      -6.1111      1.00000
    299      -6.0649      1.00000
    300      -6.0514      1.00000
    301      -6.0334      1.00000
    302      -6.0239      1.00000
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    304      -5.9806      1.00000
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    309      -5.7694      1.00000
    310      -5.7538      1.00000
    311      -5.7330      1.00000
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    314      -5.5625      1.00000
    315      -5.5085      1.00000
    316      -5.4904      1.00000
    317      -5.4533      1.00000
    318      -5.4121      1.00000
    319      -5.3947      1.00000
    320      -5.3706      1.00000
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    336      -5.0157      1.00000
    337      -4.9818      1.00000
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    521      -2.5261      1.00000
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    523      -2.5074      1.00000
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    525      -2.4879      1.00000
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    539      -2.2706      1.00000
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    543      -2.1782      1.00000
    544      -2.1509      1.00000
    545      -2.1062      1.00000
    546      -2.0808      1.00000
    547      -2.0724      1.00000
    548      -1.9983      1.00000
    549      -1.9863      1.00000
    550      -1.9219      1.00000
    551      -1.9131      1.00000
    552      -1.8991      1.00000
    553      -1.8922      1.00000
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    555      -1.8708      1.00000
    556      -1.8417      1.00000
    557      -1.8206      1.00000
    558      -1.7781      1.00000
    559      -1.7610      1.00000
    560      -1.3070      0.50000
    561       3.9640      0.00000
    562       4.0152      0.00000
    563       4.4272      0.00000
    564       4.4603      0.00000
    565       4.5910      0.00000
    566       5.8317      0.00000
    567       7.0563      0.00000
    568       7.1387      0.00000
    569       7.1607      0.00000
    570       7.1853      0.00000
    571       7.2168      0.00000
    572       7.2539      0.00000
    573       7.3161      0.00000
    574       7.3925      0.00000
    575       7.4238      0.00000
    576       7.5370      0.00000
    577       7.5559      0.00000
    578       7.5709      0.00000
    579       7.9466      0.00000
    580       8.2892      0.00000
    581       8.3469      0.00000
    582       8.3930      0.00000
    583       8.3981      0.00000
    584       8.4211      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5621      0.00000
    588       8.5758      0.00000
    589       8.6043      0.00000
    590       8.6527      0.00000
    591       8.7018      0.00000
    592       8.7850      0.00000
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    594       8.8671      0.00000
    595       8.8816      0.00000
    596       8.9823      0.00000
    597       9.0117      0.00000
    598       9.0801      0.00000
    599       9.1207      0.00000
    600       9.1249      0.00000
    601       9.1708      0.00000
    602       9.2047      0.00000
    603       9.2374      0.00000
    604       9.2507      0.00000
    605       9.2685      0.00000
    606       9.2714      0.00000
    607       9.2906      0.00000
    608       9.2930      0.00000
    609       9.3336      0.00000
    610       9.3641      0.00000
    611       9.3740      0.00000
    612       9.4020      0.00000
    613       9.4110      0.00000
    614       9.4142      0.00000
    615       9.4189      0.00000
    616       9.4337      0.00000
    617       9.4744      0.00000
    618       9.5002      0.00000
    619       9.5033      0.00000
    620       9.5438      0.00000
    621       9.5856      0.00000
    622       9.6063      0.00000
    623       9.6164      0.00000
    624       9.6418      0.00000
    625       9.6647      0.00000
    626       9.6842      0.00000
    627       9.7054      0.00000
    628       9.7288      0.00000
    629       9.7416      0.00000
    630       9.7590      0.00000
    631       9.7769      0.00000
    632       9.7880      0.00000
    633       9.8011      0.00000
    634       9.8099      0.00000
    635       9.8179      0.00000
    636       9.8229      0.00000
    637       9.8373      0.00000
    638       9.8498      0.00000
    639       9.8758      0.00000
    640       9.8977      0.00000
    641       9.9331      0.00000
    642       9.9410      0.00000
    643       9.9523      0.00000
    644       9.9826      0.00000
    645       9.9931      0.00000
    646      10.0642      0.00000
    647      10.0945      0.00000
    648      10.1059      0.00000
    649      10.1301      0.00000
    650      10.1360      0.00000
    651      10.1826      0.00000
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    655      10.2640      0.00000
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    661      10.3618      0.00000
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    663      10.3878      0.00000
    664      10.3970      0.00000
    665      10.4198      0.00000
    666      10.4337      0.00000
    667      10.5065      0.00000
    668      10.5252      0.00000
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    670      10.5612      0.00000
    671      10.5680      0.00000
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    674      10.5971      0.00000
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    679      10.6884      0.00000
    680      10.7042      0.00000
    681      10.7128      0.00000
    682      10.7173      0.00000
    683      10.7553      0.00000
    684      10.7705      0.00000
    685      10.8163      0.00000
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    687      10.8957      0.00000
    688      10.8967      0.00000
    689      10.9197      0.00000
    690      10.9441      0.00000
    691      10.9506      0.00000
    692      10.9643      0.00000
    693      10.9691      0.00000
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    695      11.0160      0.00000
    696      11.0306      0.00000
    697      11.0391      0.00000
    698      11.0557      0.00000
    699      11.1303      0.00000
    700      11.1782      0.00000
    701      11.1814      0.00000
    702      11.1985      0.00000
    703      11.2140      0.00000
    704      11.2264      0.00000
    705      11.2414      0.00000
    706      11.2737      0.00000
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    708      11.3138      0.00000
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    710      11.3823      0.00000
    711      11.4039      0.00000
    712      11.4174      0.00000
    713      11.4236      0.00000
    714      11.4338      0.00000
    715      11.4732      0.00000
    716      11.4895      0.00000
    717      11.5123      0.00000
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    719      11.5322      0.00000
    720      11.5380      0.00000
    721      11.5523      0.00000
    722      11.6022      0.00000
    723      11.6072      0.00000
    724      11.6376      0.00000
    725      11.6515      0.00000
    726      11.6616      0.00000
    727      11.6762      0.00000
    728      11.6960      0.00000
    729      11.7522      0.00000
    730      11.7569      0.00000
    731      11.8094      0.00000
    732      11.8181      0.00000
    733      11.8442      0.00000
    734      11.8589      0.00000
    735      11.8608      0.00000
    736      11.8636      0.00000
    737      11.8752      0.00000
    738      11.8782      0.00000
    739      11.9123      0.00000
    740      11.9291      0.00000
    741      11.9407      0.00000
    742      11.9619      0.00000
    743      11.9666      0.00000
    744      11.9735      0.00000
    745      12.0017      0.00000
    746      12.0112      0.00000
    747      12.0194      0.00000
    748      12.0343      0.00000
    749      12.0452      0.00000
    750      12.0485      0.00000
    751      12.0704      0.00000
    752      12.0876      0.00000
    753      12.0971      0.00000
    754      12.1056      0.00000
    755      12.1375      0.00000
    756      12.1462      0.00000
    757      12.1579      0.00000
    758      12.1763      0.00000
    759      12.1852      0.00000
    760      12.2258      0.00000
    761      12.2294      0.00000
    762      12.2389      0.00000
    763      12.2573      0.00000
    764      12.2690      0.00000
    765      12.2869      0.00000
    766      12.3039      0.00000
    767      12.3549      0.00000
    768      12.4114      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.049  -0.146  -0.759  -0.055   0.135  -0.007   0.002   0.012  -0.006   0.025  -0.005   0.003
  0.049   2.593  -0.013  -0.055  -0.616   0.010  -0.071   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.013   2.513   0.135   0.010  -0.539   0.040  -0.001  -0.018  -0.005  -0.012  -0.025   0.009
 -0.759  -0.055   0.135   0.781   0.062  -0.121   0.010   0.000  -0.009   0.004  -0.022   0.004  -0.002
 -0.055  -0.616   0.010   0.062   0.651  -0.006   0.079   0.004   0.004  -0.024   0.014   0.001   0.006
  0.135   0.010  -0.539  -0.121  -0.006   0.578  -0.044  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.007  -0.071   0.040   0.010   0.079  -0.044   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.006   0.024  -0.005   0.004  -0.024   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.025  -0.017  -0.012  -0.022   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.003  -0.007   0.009  -0.002   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.032   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.889
   20        0.424   0.469   0.000   0.893
   21        0.424   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.023   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.024   0.000   1.688
   42        0.663   1.025   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.692
   46        0.664   1.024   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.698   0.000   5.256
   86        1.556   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.253
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.299
  130        1.556   3.747   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.252
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.297
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.712   5.777   6.952
--------------------------------------------------
tot        238.814 628.509   6.277 873.600



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.025   0.000   0.026
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.228   0.000   0.233
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.012   0.000   0.012
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.084   4.165
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.3834: real time    157.3442
    FORNL :  cpu time      0.6704: real time      0.6737
    STRESS:  cpu time      2.1045: real time      2.1150
    FORCOR:  cpu time      0.2117: real time      0.2128
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14521.90626-13333.84249-14534.60705   329.86002  -219.36589   892.67507
  Hartree  8696.69943  9749.19131  8665.55341   206.80692  -168.69251   709.14193
  E(xc)   -3261.05934 -3256.99620 -3259.91824    -0.99525    -0.06109     0.28326
  Local  -10020.24549-12235.10752 -9951.06003  -531.81185   392.72000 -1598.20558
  n-local  -530.49582  -581.79466  -550.59110    13.10267     0.14209    -3.21461
  augment   651.94852   657.56867   653.60199    -3.85056     0.20526    -0.84862
  Kinetic 19621.36928 19629.24970 19621.44152   -10.89273     7.22692    -1.42076
  Fock    -3082.90875 -3078.46428 -3082.23201     0.36854    -1.34457     0.93613
  -------------------------------------------------------------------------------------
  Total     -49.37805   -52.97509   -40.59113     2.58777    10.83020    -0.65319
  in kB     -26.10325   -28.00479   -21.45812     1.36800     5.72529    -0.34530
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.337E+01 -.157E+02 0.318E+02   -.373E+01 0.159E+02 -.311E+02   0.264E+00 -.163E+00 -.459E+00
   0.248E+01 -.608E+01 0.199E+02   -.284E+01 0.584E+01 -.194E+02   0.262E+00 0.184E+00 -.370E+00
   -.374E+01 0.115E+02 0.295E+02   0.378E+01 -.122E+02 -.292E+02   -.418E-03 0.514E+00 -.289E+00
   0.255E+00 -.936E+01 0.301E+02   -.759E+00 0.890E+01 -.296E+02   0.340E+00 0.324E+00 -.389E+00
   0.487E+01 -.649E+01 0.308E+02   -.515E+01 0.629E+01 -.301E+02   0.207E+00 0.154E+00 -.454E+00
   0.478E+01 0.574E+00 0.245E+02   -.508E+01 -.530E+00 -.240E+02   0.223E+00 -.666E-02 -.407E+00
   0.416E+01 -.430E+01 0.279E+02   -.468E+01 0.391E+01 -.274E+02   0.360E+00 0.275E+00 -.375E+00
   0.123E+02 -.123E+02 0.261E+02   -.122E+02 0.115E+02 -.256E+02   -.681E-01 0.515E+00 -.337E+00
   -.206E+00 0.212E+01 -.209E+02   0.447E+00 -.179E+01 0.205E+02   -.181E+00 -.246E+00 0.264E+00
   -.638E+00 0.795E+01 -.280E+02   0.896E+00 -.765E+01 0.276E+02   -.191E+00 -.222E+00 0.341E+00
   -.362E+01 0.816E+01 -.270E+02   0.392E+01 -.812E+01 0.263E+02   -.214E+00 -.477E-01 0.516E+00
   -.334E+01 0.552E+01 -.263E+02   0.365E+01 -.527E+01 0.257E+02   -.234E+00 -.187E+00 0.404E+00
   -.776E+01 0.178E+01 -.224E+02   0.813E+01 -.143E+01 0.220E+02   -.268E+00 -.252E+00 0.327E+00
   -.158E+02 0.147E+02 -.500E+02   0.161E+02 -.142E+02 0.497E+02   -.163E+00 -.336E+00 0.273E+00
   -.380E+01 0.802E+01 -.267E+02   0.414E+01 -.777E+01 0.261E+02   -.251E+00 -.195E+00 0.407E+00
   -.373E+01 -.641E+01 -.317E+02   0.411E+01 0.613E+01 0.310E+02   -.272E+00 0.164E+00 0.535E+00
   -.136E+02 -.474E+01 -.598E+01   0.127E+02 0.438E+01 0.509E+01   0.953E+00 0.390E+00 0.931E+00
   -.115E+02 -.740E+01 -.629E+01   0.108E+02 0.671E+01 0.543E+01   0.741E+00 0.750E+00 0.901E+00
   -.120E+02 -.729E+01 -.609E+01   0.113E+02 0.654E+01 0.530E+01   0.785E+00 0.812E+00 0.823E+00
   -.110E+02 -.806E+01 -.494E+01   0.105E+02 0.738E+01 0.423E+01   0.556E+00 0.741E+00 0.738E+00
   -.115E+02 -.539E+01 -.673E+01   0.115E+02 0.593E+01 0.644E+01   0.811E-02 -.538E+00 0.297E+00
   -.118E+02 -.608E+01 -.515E+01   0.111E+02 0.543E+01 0.436E+01   0.786E+00 0.712E+00 0.811E+00
   -.117E+02 -.673E+01 -.550E+01   0.109E+02 0.610E+01 0.477E+01   0.790E+00 0.685E+00 0.753E+00
   0.125E+02 0.792E+01 0.637E+01   -.117E+02 -.724E+01 -.554E+01   -.790E+00 -.734E+00 -.858E+00
   0.129E+02 0.529E+01 0.559E+01   -.121E+02 -.470E+01 -.479E+01   -.771E+00 -.644E+00 -.833E+00
   0.147E+02 0.696E+01 0.921E+01   -.142E+02 -.628E+01 -.896E+01   -.594E+00 -.741E+00 -.259E+00
   0.129E+02 0.869E+01 0.535E+01   -.122E+02 -.804E+01 -.448E+01   -.739E+00 -.706E+00 -.909E+00
   0.117E+02 0.708E+01 0.484E+01   -.109E+02 -.638E+01 -.409E+01   -.843E+00 -.760E+00 -.780E+00
   0.961E+01 0.183E+01 0.243E+01   -.884E+01 -.120E+01 -.160E+01   -.814E+00 -.682E+00 -.868E+00
   0.119E+02 0.716E+01 0.727E+01   -.111E+02 -.647E+01 -.642E+01   -.877E+00 -.747E+00 -.882E+00
   0.126E+02 0.117E+02 0.173E+01   -.118E+02 -.101E+02 -.189E+01   -.836E+00 -.165E+01 0.174E+00
   -.187E+02 -.128E+02 -.181E+02   0.209E+02 0.132E+02 0.176E+02   -.217E+01 -.394E+00 0.512E+00
   -.155E+02 -.178E+02 -.218E+02   0.177E+02 0.184E+02 0.212E+02   -.215E+01 -.571E+00 0.637E+00
   -.227E+02 -.117E+02 -.114E+02   0.251E+02 0.115E+02 0.107E+02   -.234E+01 0.184E+00 0.746E+00
   -.192E+02 -.560E+01 -.224E+02   0.210E+02 0.560E+01 0.220E+02   -.180E+01 -.897E-02 0.397E+00
   -.185E+02 -.104E+02 -.188E+02   0.207E+02 0.110E+02 0.181E+02   -.210E+01 -.516E+00 0.685E+00
   -.191E+02 -.140E+02 -.174E+02   0.214E+02 0.144E+02 0.170E+02   -.220E+01 -.422E+00 0.473E+00
   -.172E+02 -.117E+02 -.154E+02   0.193E+02 0.120E+02 0.151E+02   -.206E+01 -.265E+00 0.341E+00
   -.188E+02 -.105E+02 -.184E+02   0.211E+02 0.106E+02 0.178E+02   -.225E+01 -.135E+00 0.605E+00
   0.282E+02 0.110E+02 0.180E+02   -.310E+02 -.110E+02 -.174E+02   0.281E+01 -.267E-01 -.604E+00
   0.210E+02 0.115E+02 0.179E+02   -.226E+02 -.117E+02 -.174E+02   0.153E+01 0.130E+00 -.437E+00
   0.192E+02 0.134E+02 0.187E+02   -.214E+02 -.139E+02 -.182E+02   0.219E+01 0.449E+00 -.595E+00
   0.188E+02 0.124E+02 0.182E+02   -.209E+02 -.128E+02 -.178E+02   0.202E+01 0.391E+00 -.452E+00
   -.345E+00 0.987E+01 0.188E+02   -.122E+01 -.103E+02 -.181E+02   0.154E+01 0.400E+00 -.710E+00
   0.188E+02 0.115E+02 0.174E+02   -.215E+02 -.113E+02 -.165E+02   0.260E+01 -.249E+00 -.904E+00
   0.182E+02 0.108E+02 0.184E+02   -.203E+02 -.111E+02 -.178E+02   0.201E+01 0.314E+00 -.611E+00
   0.183E+02 0.111E+02 0.171E+02   -.205E+02 -.116E+02 -.164E+02   0.220E+01 0.562E+00 -.649E+00
   -.716E+01 0.612E+01 -.236E+02   0.964E+01 -.558E+01 0.207E+02   -.245E+01 -.550E+00 0.287E+01
   0.541E+01 0.496E+01 -.386E+02   -.344E+01 -.505E+01 0.369E+02   -.196E+01 0.841E-01 0.173E+01
   -.979E+01 0.123E+02 -.224E+02   0.121E+02 -.123E+02 0.197E+02   -.227E+01 -.649E-01 0.263E+01
   -.916E+01 0.897E+01 -.267E+02   0.114E+02 -.902E+01 0.241E+02   -.218E+01 0.596E-01 0.261E+01
   -.961E+01 0.661E+01 -.252E+02   0.113E+02 -.648E+01 0.233E+02   -.161E+01 -.128E+00 0.185E+01
   -.128E+02 0.727E+01 -.289E+02   0.149E+02 -.700E+01 0.260E+02   -.210E+01 -.273E+00 0.290E+01
   -.660E+01 0.104E+02 -.249E+02   0.900E+01 -.103E+02 0.222E+02   -.235E+01 -.712E-01 0.267E+01
   -.780E+01 0.995E+01 -.249E+02   0.102E+02 -.983E+01 0.223E+02   -.231E+01 -.119E+00 0.258E+01
   0.131E+02 -.142E+02 0.261E+02   -.155E+02 0.141E+02 -.235E+02   0.241E+01 0.369E-01 -.259E+01
   0.914E+01 -.913E+01 0.233E+02   -.114E+02 0.915E+01 -.208E+02   0.225E+01 -.274E-01 -.245E+01
   0.101E+02 -.319E+01 0.258E+02   -.125E+02 0.242E+01 -.227E+02   0.244E+01 0.774E+00 -.306E+01
   0.630E+01 -.918E+01 0.274E+02   -.875E+01 0.885E+01 -.251E+02   0.242E+01 0.339E+00 -.225E+01
   0.168E+01 -.169E+02 0.246E+02   -.398E+01 0.168E+02 -.220E+02   0.227E+01 0.565E-01 -.255E+01
   0.724E+01 -.894E+01 0.231E+02   -.962E+01 0.901E+01 -.204E+02   0.235E+01 -.628E-01 -.270E+01
   0.671E+01 -.659E+01 0.253E+02   -.870E+01 0.634E+01 -.230E+02   0.196E+01 0.248E+00 -.229E+01
   0.784E+01 -.985E+01 0.276E+02   -.101E+02 0.898E+01 -.242E+02   0.225E+01 0.863E+00 -.334E+01
   0.218E+01 -.249E+02 0.603E+01   -.545E+01 0.233E+02 -.600E+01   0.320E+01 0.155E+01 -.372E-01
   0.969E+00 -.998E+01 -.160E+02   -.439E+01 0.803E+01 0.183E+02   0.337E+01 0.192E+01 -.227E+01
   0.563E+00 -.134E+02 -.114E+02   -.378E+01 0.116E+02 0.133E+02   0.315E+01 0.184E+01 -.181E+01
   0.151E+01 -.179E+02 -.134E+02   -.485E+01 0.159E+02 0.153E+02   0.329E+01 0.202E+01 -.193E+01
   0.621E+00 -.188E+02 -.118E+02   -.384E+01 0.168E+02 0.139E+02   0.316E+01 0.205E+01 -.197E+01
   0.198E+00 -.164E+02 -.140E+02   -.310E+01 0.147E+02 0.154E+02   0.285E+01 0.175E+01 -.147E+01
   0.862E+00 -.148E+02 -.113E+02   -.425E+01 0.128E+02 0.134E+02   0.335E+01 0.190E+01 -.202E+01
   0.683E+00 -.174E+02 -.122E+02   -.388E+01 0.155E+02 0.142E+02   0.315E+01 0.184E+01 -.192E+01
   0.573E+00 0.146E+02 0.142E+02   0.259E+01 -.127E+02 -.160E+02   -.311E+01 -.186E+01 0.181E+01
   -.745E+00 0.160E+02 0.112E+02   0.396E+01 -.140E+02 -.131E+02   -.317E+01 -.201E+01 0.189E+01
   0.132E+02 0.276E+02 0.215E+02   -.118E+02 -.264E+02 -.242E+02   -.137E+01 -.127E+01 0.269E+01
   -.951E+00 0.160E+02 0.123E+02   0.427E+01 -.143E+02 -.143E+02   -.327E+01 -.168E+01 0.202E+01
   -.236E+01 0.146E+02 0.133E+02   0.571E+01 -.126E+02 -.152E+02   -.329E+01 -.197E+01 0.196E+01
   -.200E+01 0.152E+02 0.783E+01   0.529E+01 -.133E+02 -.979E+01   -.325E+01 -.189E+01 0.191E+01
   -.429E+01 0.204E+02 0.152E+02   0.756E+01 -.184E+02 -.171E+02   -.323E+01 -.199E+01 0.187E+01
   0.109E+00 0.189E+02 0.126E+02   0.133E+01 -.175E+02 -.142E+02   -.143E+01 -.144E+01 0.162E+01
   0.685E+02 0.668E+02 -.187E+02   -.815E+02 -.805E+02 0.252E+02   0.105E+02 0.111E+02 -.526E+01
   0.658E+02 0.666E+02 -.206E+02   -.770E+02 -.802E+02 0.271E+02   0.907E+01 0.110E+02 -.527E+01
   0.648E+02 0.664E+02 -.192E+02   -.776E+02 -.793E+02 0.258E+02   0.104E+02 0.105E+02 -.538E+01
   0.643E+02 0.650E+02 -.195E+02   -.769E+02 -.776E+02 0.261E+02   0.102E+02 0.103E+02 -.534E+01
   -.298E+02 0.942E+02 -.386E+02   0.165E+02 -.108E+03 0.452E+02   0.109E+02 0.113E+02 -.532E+01
   0.624E+02 0.665E+02 -.201E+02   -.754E+02 -.801E+02 0.266E+02   0.105E+02 0.110E+02 -.529E+01
   0.636E+02 0.605E+02 -.215E+02   -.763E+02 -.731E+02 0.283E+02   0.103E+02 0.103E+02 -.548E+01
   0.640E+02 0.640E+02 -.217E+02   -.768E+02 -.768E+02 0.282E+02   0.104E+02 0.104E+02 -.532E+01
   -.652E+02 -.650E+02 0.185E+02   0.781E+02 0.778E+02 -.251E+02   -.104E+02 -.104E+02 0.538E+01
   -.646E+02 -.726E+02 0.151E+02   0.775E+02 0.847E+02 -.217E+02   -.105E+02 -.980E+01 0.539E+01
   -.683E+02 -.649E+02 0.230E+02   0.812E+02 0.778E+02 -.293E+02   -.104E+02 -.105E+02 0.508E+01
   -.678E+02 -.507E+02 0.108E+02   0.796E+02 0.628E+02 -.172E+02   -.955E+01 -.983E+01 0.524E+01
   -.634E+02 -.607E+02 0.209E+02   0.762E+02 0.734E+02 -.275E+02   -.103E+02 -.103E+02 0.534E+01
   -.630E+02 -.685E+02 0.226E+02   0.757E+02 0.818E+02 -.295E+02   -.102E+02 -.108E+02 0.562E+01
   -.592E+02 -.687E+02 0.261E+02   0.713E+02 0.820E+02 -.330E+02   -.982E+01 -.108E+02 0.558E+01
   -.623E+02 -.636E+02 0.189E+02   0.750E+02 0.767E+02 -.254E+02   -.103E+02 -.106E+02 0.528E+01
   -.316E+02 -.583E+02 -.782E+02   0.391E+02 0.675E+02 0.937E+02   -.613E+01 -.742E+01 -.126E+02
   -.162E+02 -.452E+02 -.105E+03   0.219E+02 0.530E+02 0.123E+03   -.456E+01 -.627E+01 -.143E+02
   -.332E+02 -.421E+02 -.825E+02   0.404E+02 0.501E+02 0.986E+02   -.587E+01 -.647E+01 -.130E+02
   -.302E+02 -.510E+02 -.896E+02   0.371E+02 0.592E+02 0.106E+03   -.556E+01 -.663E+01 -.133E+02
   -.312E+02 -.504E+02 -.881E+02   0.385E+02 0.580E+02 0.105E+03   -.599E+01 -.616E+01 -.134E+02
   -.342E+02 -.461E+02 -.924E+02   0.417E+02 0.546E+02 0.108E+03   -.609E+01 -.684E+01 -.130E+02
   -.283E+02 -.449E+02 -.857E+02   0.354E+02 0.528E+02 0.102E+03   -.573E+01 -.638E+01 -.130E+02
   -.307E+02 -.473E+02 -.853E+02   0.381E+02 0.551E+02 0.101E+03   -.600E+01 -.635E+01 -.129E+02
   0.339E+02 0.434E+02 0.905E+02   -.408E+02 -.515E+02 -.107E+03   0.560E+01 0.654E+01 0.132E+02
   0.322E+02 0.470E+02 0.840E+02   -.394E+02 -.548E+02 -.100E+03   0.590E+01 0.630E+01 0.131E+02
   0.414E+02 0.608E+02 0.903E+02   -.486E+02 -.703E+02 -.105E+03   0.586E+01 0.769E+01 0.121E+02
   0.329E+02 0.460E+02 0.882E+02   -.408E+02 -.538E+02 -.104E+03   0.639E+01 0.628E+01 0.128E+02
   0.252E+02 0.398E+02 0.892E+02   -.324E+02 -.476E+02 -.105E+03   0.581E+01 0.633E+01 0.130E+02
   0.302E+02 0.471E+02 0.795E+02   -.376E+02 -.549E+02 -.956E+02   0.603E+01 0.631E+01 0.130E+02
   0.281E+02 0.508E+02 0.893E+02   -.356E+02 -.587E+02 -.105E+03   0.604E+01 0.631E+01 0.129E+02
   0.281E+02 0.484E+02 0.904E+02   -.344E+02 -.586E+02 -.105E+03   0.511E+01 0.833E+01 0.122E+02
   -.103E+03 -.437E+01 0.997E+01   0.121E+03 0.631E+01 -.124E+02   -.144E+02 -.159E+01 0.192E+01
   -.594E+02 -.114E+02 -.829E+02   0.784E+02 0.124E+02 0.810E+02   -.154E+02 -.731E+00 0.160E+01
   -.103E+03 -.833E+00 0.108E+02   0.121E+03 0.278E+01 -.134E+02   -.142E+02 -.159E+01 0.205E+01
   -.103E+03 -.242E+01 0.663E+01   0.120E+03 0.423E+01 -.899E+01   -.142E+02 -.147E+01 0.190E+01
   -.100E+03 -.302E+00 0.882E+01   0.116E+03 0.791E+00 -.106E+02   -.130E+02 -.417E+00 0.143E+01
   -.103E+03 -.236E+01 0.906E+01   0.121E+03 0.364E+01 -.117E+02   -.143E+02 -.104E+01 0.213E+01
   -.991E+02 -.522E+00 0.104E+02   0.117E+03 0.210E+01 -.129E+02   -.141E+02 -.129E+01 0.194E+01
   -.101E+03 -.147E+01 0.106E+02   0.118E+03 0.339E+01 -.133E+02   -.141E+02 -.157E+01 0.215E+01
   0.106E+03 -.161E+01 -.833E+01   -.124E+03 -.143E+00 0.110E+02   0.143E+02 0.143E+01 -.210E+01
   0.103E+03 0.375E+01 -.103E+02   -.120E+03 -.557E+01 0.129E+02   0.140E+02 0.148E+01 -.206E+01
   0.105E+03 0.700E+01 -.117E+02   -.122E+03 -.870E+01 0.145E+02   0.144E+02 0.139E+01 -.221E+01
   0.102E+03 0.365E+01 -.476E+01   -.119E+03 -.585E+01 0.684E+01   0.137E+02 0.179E+01 -.166E+01
   0.922E+02 -.119E+02 -.134E+02   -.110E+03 0.984E+01 0.157E+02   0.143E+02 0.172E+01 -.182E+01
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 -----------------------------------------------------------------------------------------------
   0.140E+00 -.103E+01 0.135E+01   0.116E-11 -.533E-13 -.604E-12   0.329E+00 0.550E+00 -.910E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59861      2.69545      4.97871         0.000582      0.056765      0.006977
      1.61205     -1.00144     11.88061        -0.003944      0.004233      0.008187
      1.83664     10.13029      4.95770         0.038419     -0.039797     -0.014089
     -0.20066      6.49588     11.87129        -0.042043     -0.019822      0.005663
     10.92781      2.64799      4.98508        -0.001219      0.004242      0.009951
      8.94791     -0.98055     11.85765         0.002712      0.030882     -0.004974
      9.11604     10.13806      4.98717        -0.029057     -0.015458      0.005663
      7.17268      6.48467     11.83869         0.059951     -0.046551      0.001067
     -0.06432      1.23115      1.90683        -0.002765     -0.001328      0.027267
     -2.03737     -2.43646      8.79571        -0.000493      0.003969      0.003295
     -1.87228      8.71344      1.87920         0.006769     -0.018843     -0.009655
     -3.84973      5.08782      8.78267         0.000731     -0.005028     -0.006130
      7.26830      1.22588      1.91567         0.008752      0.003546      0.008412
      5.29354     -2.41109      8.80596         0.004090      0.010909      0.031505
      5.46871      8.73640      1.89383         0.000956     -0.005756     -0.003426
      3.47652      5.04902      8.77122         0.012300     -0.055079     -0.018887
      1.85733     -5.25222     12.33981        -0.010525     -0.003348      0.006990
      2.03394      5.94735      5.46912        -0.002103      0.005818      0.000869
      0.05450      2.29463     12.33857         0.002856      0.001349      0.002489
     11.18965     -1.59483      5.45820        -0.002073      0.000667      0.000453
      9.20263     -5.20222     12.34947         0.007822      0.012088     -0.003811
      9.36092      5.93468      5.46112         0.004867      0.001522      0.000303
      7.38134      2.28206     12.34208        -0.000579      0.000117      0.001861
     -0.29729      5.45185      1.41995        -0.003038     -0.001597     -0.000334
     -2.27984      1.81295      8.29755         0.001007      0.000056     -0.001148
     -2.12387     12.95929      1.39093        -0.002119     -0.003357     -0.008995
     -4.09217      9.29835      8.30114         0.001575      0.004895     -0.002937
      7.02032      5.44462      1.42716         0.000525     -0.001271      0.000165
      5.04247      1.78612      8.30520        -0.000277     -0.002311     -0.007345
      5.22747     12.96427      1.41948        -0.005014      0.002371     -0.001852
      3.23376      9.35484      8.26538         0.008362      0.012482      0.001409
      3.82985      5.40526      1.16754        -0.011445     -0.003366      0.018750
      1.83991      1.76491      8.06390        -0.003779     -0.007813     -0.007014
      2.03158     12.90118      1.17130        -0.008631      0.010925      0.002265
      0.02729      9.28740      8.03392         0.016035     -0.010868     -0.000656
     11.15682      5.39639      1.17249         0.029828      0.003404     -0.007471
      9.18538      1.74607      8.06244         0.005104      0.003057     -0.004889
      9.34681     12.91490      1.16508         0.018484      0.008470     -0.009270
      7.36953      9.24409      8.06043         0.009673      0.006506     -0.005585
     -0.28535     -1.50964      5.71940         0.002535      0.008777     -0.005804
     -2.26948     -5.16812     12.56556        -0.012179     -0.005041      0.003648
     -2.09790      5.98374      5.70552         0.007470      0.010411     -0.006202
     -4.07418      2.33856     12.58298        -0.004855     -0.002134     -0.002409
      7.11640     -1.53160      5.71406        -0.001782      0.012447      0.001247
      5.03726     -5.17144     12.59870        -0.014733     -0.002011      0.010072
      5.22796      5.98569      5.71412        -0.014067     -0.004252      0.000636
      3.24855      2.33845     12.58318        -0.000117      0.004738      0.000998
      3.77501      2.43371      1.05212         0.000951     -0.020465      0.010713
      1.74663     -1.21901      8.03091        -0.003867     -0.005281     -0.002144
      1.97552      9.92695      1.07447        -0.009746      0.002306      0.013145
     -0.02007      6.29857      7.95538         0.017158      0.007691     -0.007379
     11.09788      2.40326      1.08412         0.018412     -0.002475     -0.016483
      9.17041     -1.23398      7.96684        -0.005413     -0.004331     -0.007471
      9.30172      9.92677      1.07440         0.006348      0.001051      0.002573
      7.31496      6.26822      7.95638         0.008826      0.000747     -0.001841
     -0.23128      1.46620      5.80810         0.007600      0.005949     -0.006584
     -2.22343     -2.18528     12.67711        -0.024804     -0.011721      0.014383
     -2.05544      8.96122      5.80269         0.015821      0.013126      0.005840
     -4.02444      5.31592     12.68001         0.002032      0.008698      0.002638
      7.08929      1.45188      5.81698         0.004308     -0.008074     -0.007677
      5.09983     -2.19506     12.69087         0.001681      0.005816      0.005017
      5.29471      8.97026      5.79935        -0.003604      0.000631      0.008692
      3.29564      5.31543     12.68365        -0.007922      0.000334      0.003528
      3.62515     -0.19198      2.67143        -0.014134     -0.018126     -0.003209
      1.63259     -3.85209      9.63249         0.005423     -0.007405     -0.006083
      1.83200      7.32064      2.74337        -0.015360     -0.004785      0.006439
     -0.15371      3.69437      9.62396         0.001147     -0.003397     -0.010362
     10.95723     -0.20595      2.74597        -0.005840      0.000052     -0.001015
      8.98196     -3.84808      9.60752         0.002848      0.002652      0.002388
      9.15545      7.31624      2.74394         0.015867     -0.002036      0.008515
      7.17371      3.65797      9.62578        -0.001607     -0.006032      0.007280
     -0.09185      4.07085      4.13787         0.004691      0.004904     -0.007026
     -2.07562      0.42468     11.01116        -0.007752     -0.002768     -0.011196
     -1.95399     11.56145      4.10954        -0.005391      0.007357     -0.010068
     -3.87903      7.92636     11.01502        -0.002673     -0.003367     -0.011855
      7.22527      4.06264      4.14523         0.006524     -0.002233      0.008626
      5.24844      0.41266     11.02282        -0.003444      0.005136     -0.008464
      5.48511     11.57382      4.12483        -0.015535      0.006133      0.005936
      3.40541      7.92891     11.02499        -0.002226      0.012162      0.004562
     -1.79697     -1.97918      5.84150        -0.017843      0.002081      0.003816
     -3.79805     -5.62241     12.70184         0.018430      0.000223      0.000112
     -3.62283      5.54165      5.84213         0.002649      0.005594     -0.000163
     -5.60061      1.89648     12.72100         0.001100     -0.000726     -0.001944
      5.59942     -2.02828      5.87042        -0.009553      0.013189      0.006327
      3.52361     -5.64203     12.72652        -0.012170      0.010619      0.011183
      3.69910      5.54815      5.85663         0.018010      0.001841     -0.003553
      1.72206      1.90115     12.71854        -0.001804     -0.002917      0.002289
      5.35659      5.84341      1.03411         0.001354     -0.005495      0.002835
      3.37382      2.17518      7.92599         0.011935      0.011967     -0.003354
      3.55563     13.34677      1.04656         0.004863     -0.002615     -0.005018
      1.56386      9.70896      7.90342         0.008219     -0.008098      0.012608
     12.68393      5.83625      1.03696        -0.011856      0.004118     -0.005686
     10.70459      2.20715      7.91184        -0.010193     -0.005188      0.002368
     10.87024     13.36687      1.01602        -0.023756     -0.006029     -0.008320
      8.89245      9.69249      7.92683        -0.009158     -0.006093     -0.001930
      3.89467      1.36764      2.28070        -0.008725      0.010198      0.003990
      1.83745     -2.26200      9.26238         0.000219     -0.000740      0.004913
      2.09766      8.88631      2.31566         0.004740      0.005716     -0.007744
      0.09968      5.26758      9.20631         0.004557     -0.013256      0.004572
     11.22534      1.36184      2.31886        -0.002688     -0.003870      0.007058
      9.27633     -2.28965      9.20019         0.008817      0.016305     -0.002811
      9.41891      8.88320      2.31385         0.000526     -0.001351     -0.001726
      7.44134      5.22171      9.19217        -0.001205      0.001935     -0.001657
     -0.34574      2.50260      4.56395        -0.000644      0.005349      0.004459
     -2.34439     -1.14139     11.44002         0.005295      0.002566     -0.000496
     -2.19484     10.01066      4.55817         0.017339      0.015133      0.000703
     -4.16204      6.36791     11.45201        -0.000687     -0.005404     -0.010955
      6.96397      2.49582      4.57887        -0.000555      0.008820     -0.003587
      4.97567     -1.15203     11.45307        -0.002707      0.001428      0.000174
      5.18927     10.01632      4.56179        -0.001493     -0.001041     -0.006790
      3.18399      6.37234     11.43819        -0.008183      0.012707     -0.003288
      5.03865      2.34301      0.10329        -0.006394     -0.016925      0.017410
      3.05321     -1.33100      7.11568         0.001148     -0.015267      0.001304
      3.23510      9.86173      0.11309         0.010832     -0.003380     -0.010491
      1.24717      6.22214      7.00124         0.000975      0.003150      0.013498
     12.35097      2.29497      0.10317        -0.025148     -0.024944     -0.000200
     10.41966     -1.33292      6.99718        -0.007728      0.003177      0.001657
     10.56287      9.84489      0.11551         0.000657     -0.000193      0.003684
      8.56973      6.20075      6.98964        -0.011063     -0.001256      0.008648
     -1.49011      1.54378      6.76757        -0.003126      0.005630      0.007404
     -3.48172     -2.11564     13.64385         0.018017     -0.005512     -0.025658
     -3.30951      9.03998      6.76600         0.004898      0.013862     -0.000889
     -5.28702      5.38443     13.63935         0.000558      0.001355     -0.015493
      5.82096      1.51268      6.76971        -0.008478     -0.001841     -0.000771
      3.84685     -2.12731     13.65905         0.001563      0.002328     -0.002300
      4.02619      9.06573      6.75397         0.010427     -0.008692     -0.017912
      2.03340      5.41722     13.63397        -0.001098     -0.005617     -0.001098
      4.86002     -1.08286      2.12415         0.000018     -0.009240     -0.011042
      2.87852     -4.67198      8.96578        -0.014134      0.011993      0.022525
      3.05697      6.44960      2.11541         0.012200     -0.017808     -0.005041
      1.08437      2.84357      8.98588         0.001634     -0.003465      0.004635
     12.18293     -1.07370      2.11358        -0.004228      0.002755      0.006819
     10.19527     -4.74890      9.01201        -0.010862      0.003242     -0.003449
     10.38317      6.44176      2.11788        -0.008041      0.001306      0.006773
      8.40193      2.77970      9.01314        -0.002105      0.001821      0.002520
     -1.32407      4.93493      4.76213        -0.004506      0.013763     -0.004854
     -3.30616      1.29120     11.63549        -0.000211     -0.004024      0.000938
     -3.09557     12.48506      4.77611        -0.015715      0.012457     -0.008047
     -5.10191      8.81833     11.62421         0.005127     -0.008250      0.001991
      5.99471      4.93196      4.77062         0.001938     -0.005792     -0.004110
      4.02276      1.29244     11.63830        -0.002296      0.000561     -0.004290
      4.28542     12.47982      4.75378         0.001517     -0.018217     -0.011237
      2.21551      8.81398     11.64731        -0.026080      0.002643      0.010381
      3.69190     -0.20306      4.29693        -0.003925     -0.012227      0.002625
      1.74116     -3.92509     11.22352        -0.005924      0.001957      0.009608
      1.91999      7.27727      4.34276         0.002026      0.003518     -0.004640
     -0.06245      3.63379     11.22120         0.002331     -0.000964      0.005029
     11.04721     -0.26007      4.34236        -0.001939      0.001342     -0.000251
      9.03220     -3.91167     11.21003         0.007961      0.013022     -0.014201
      9.24547      7.27039      4.34191        -0.003230     -0.000907     -0.007446
      7.25183      3.61832     11.22493         0.000238      0.000910     -0.008847
     -0.17507      4.11560      2.53852         0.003251     -0.001820      0.004455
     -2.15694      0.47555      9.41300         0.001690     -0.002042      0.013209
     -2.01806     11.63107      2.52195        -0.006699     -0.002856     -0.004453
     -3.95839      7.96435      9.41726         0.001393      0.001352      0.001029
      7.13406      4.10787      2.54684         0.001806      0.000397     -0.006132
      5.16655      0.45192      9.42337        -0.002178     -0.001664      0.003448
      5.38531     11.62491      2.52849        -0.007290     -0.000218     -0.000347
      3.39023      8.02423      9.42523         0.029031      0.023677      0.017092
      3.66926      3.89379      1.75166         0.001513      0.007207      0.012360
      1.65013      0.26585      8.67440         0.009679      0.001677     -0.006062
      1.86087     11.40025      1.76469         0.001072     -0.017278     -0.004079
     -0.13547      7.78235      8.62289         0.000747     -0.008642      0.005539
     11.00858      3.88035      1.74933         0.009837     -0.010711     -0.012909
      9.06314      0.23430      8.65191        -0.005762      0.004295      0.002306
      9.19931     11.40690      1.74735        -0.001358     -0.006085     -0.000683
      7.20373      7.73882      8.64994        -0.004143     -0.011506      0.000119
     -0.11923     -0.00964      5.12600        -0.004200      0.004163      0.001685
     -2.12655     -3.65847     11.98488         0.006534     -0.000435      0.003948
     -1.93706      7.49434      5.11756         0.002842      0.001859      0.001783
     -3.90914      3.84680     11.99697         0.002314     -0.006738     -0.003269
      7.20032     -0.02189      5.12795         0.009602      0.007356     -0.002453
      5.20356     -3.67220     12.00599        -0.000773      0.001237      0.005087
      5.38706      7.49401      5.12782         0.004429     -0.004207     -0.008684
      3.40463      3.85075     11.99492        -0.001005      0.002590      0.001270
      1.31272      4.53988      4.73328        -0.003303      0.005277     -0.003677
     -0.66954      0.88879     11.60422         0.003691      0.001702      0.004041
     -0.49627     11.98870      4.68763        -0.006250      0.011632     -0.006442
     -2.46991      8.37660     11.61270         0.001819     -0.001678     -0.000035
      8.63470      4.52806      4.72857        -0.006044     -0.004615     -0.003854
      6.65864      0.87200     11.61025        -0.003076      0.003497     -0.004376
      6.89769     12.02076      4.71526        -0.006459     -0.000873      0.001419
      4.84477      8.40871     11.58642        -0.016801      0.016318      0.014157
      2.21384     -0.67332      2.12759         0.002161     -0.003131     -0.006049
      0.23562     -4.33318      9.03515         0.007667      0.005302      0.005479
      0.42159      6.85799      2.15782         0.010603      0.004467      0.003416
     -1.55596      3.22092      9.03072         0.007548      0.002070      0.005294
      9.54798     -0.66257      2.15348         0.005721      0.004292      0.002470
      7.56556     -4.29691      9.02109         0.000348      0.031026     -0.019066
      7.74649      6.85121      2.15940        -0.005319     -0.005137     -0.004663
      5.76599      3.19585      9.03261         0.000484     -0.003545     -0.001456
      1.17024      1.76398      6.57882         0.006439      0.007486      0.001516
     -0.82262     -1.88332     13.44587         0.001401     -0.005012      0.006628
     -0.65401      9.30886      6.55263         0.011727     -0.003003      0.007587
     -2.63002      5.63620     13.45701        -0.003745     -0.004990     -0.011815
      8.48629      1.75301      6.58966        -0.001194      0.004128      0.003819
      6.50512     -1.89311     13.45165        -0.008555      0.006421     -0.013084
      6.68474      9.27303      6.58379        -0.003459     -0.003840     -0.007112
      4.69267      5.64654     13.44230        -0.007639      0.000964      0.000776
      2.37528      2.11550      0.28970         0.004008     -0.002631      0.008159
      0.39254     -1.53433      7.19869        -0.002203      0.003802      0.001614
      0.57618      9.62016      0.30569         0.002274     -0.003587      0.001613
     -1.41224      5.97475      7.18323         0.006277      0.000051     -0.004943
      9.70437      2.09251      0.30879        -0.023794      0.001470      0.007869
      7.77521     -1.54298      7.19620         0.003963      0.006416      0.003524
      7.90142      9.62663      0.30329         0.002345     -0.004289     -0.001206
      5.91075      5.96466      7.19348        -0.002250     -0.004377     -0.002129
      3.85288     -1.57970      5.49093         0.001728     -0.002317      0.004022
 -----------------------------------------------------------------------------------
    total drift:                               -0.017385      0.003490     -0.007594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17858242 eV

  energy  without entropy=    -2095.15037294  energy(sigma->0) =    -2095.16447768

 d Force = 0.1286981E-02[ 0.900E-03, 0.167E-02]  d Energy = 0.1291571E-02-0.459E-05
 d Force = 0.1954563E+00[ 0.192E+00, 0.199E+00]  d Ewald  = 0.1954568E+00-0.495E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9333: real time      2.9453


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.289E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7454
 eigenvalue spectrum of G is  4.9775  0.1293  0.1293


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0300
    FEWALD:  cpu time      0.0130: real time      0.0131
    ORTHCH:  cpu time      0.7369: real time      0.7400
    POTLOK:  cpu time      2.9359: real time      2.9468
    EDDIAG:  cpu time     83.3299: real time     83.7741
    CHARGE:  cpu time      0.2561: real time      0.2572
 writing wavefunctions
     LOOP+:  cpu time   2155.9896: real time   2177.8303


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      4.2853: real time      4.3044
    SETDIJ:  cpu time      2.8795: real time      2.8906
    TRIAL :  cpu time     85.4214: real time     85.8581
    CORREC:  cpu time     86.5555: real time     87.0382
    CHARGE:  cpu time      0.2645: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time    179.4210: real time    180.3721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1239777E-01  (-0.1084819E-01)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9844563 magnetization       3.5738503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.58190437
  -exchange      EXHF   =      4799.93354600
  -V(xc)+E(xc)   XCENC  =      1966.99156505
  PAW double counting   =    318868.73527433  -317991.20727615
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.38099277
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16618405 eV

  energy without entropy =    -2095.13797457  energy(sigma->0) =    -2095.15207931
  exchange ACFDT corr.  =        -0.60949047  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6972: real time      2.7087
    TRIAL :  cpu time     85.2722: real time     85.7475
    CORREC:  cpu time     86.8190: real time     87.3027
    CHARGE:  cpu time      0.2587: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.2905: real time    176.2755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086963E-01  (-0.2266726E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9844183 magnetization       3.5738129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74208274
  -exchange      EXHF   =      4799.93521566
  -V(xc)+E(xc)   XCENC  =      1966.99290330
  PAW double counting   =    318874.04957348  -317996.52235405
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23391319
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17705368 eV

  energy without entropy =    -2095.14884421  energy(sigma->0) =    -2095.16294894
  exchange ACFDT corr.  =        -0.60991179  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2434
    SETDIJ:  cpu time      2.6954: real time      2.7070
    TRIAL :  cpu time     87.3156: real time     87.8131
    CORREC:  cpu time     86.6952: real time     87.1654
    CHARGE:  cpu time      0.2601: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    177.2095: real time    178.2044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2266622E-02  (-0.3290321E-03)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9844757 magnetization       3.5737923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.75500895
  -exchange      EXHF   =      4799.93493655
  -V(xc)+E(xc)   XCENC  =      1966.99234461
  PAW double counting   =    318873.92336096  -317996.39515852
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22339881
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17932031 eV

  energy without entropy =    -2095.15111083  energy(sigma->0) =    -2095.16521557
  exchange ACFDT corr.  =        -0.60988577  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2451
    SETDIJ:  cpu time      2.6910: real time      2.7019
    TRIAL :  cpu time     85.3110: real time     85.7887
    CORREC:  cpu time     86.5167: real time     86.9973
    CHARGE:  cpu time      0.2588: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.0222: real time    176.0045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290204E-03  (-0.7389594E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845292 magnetization       3.5738037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74807682
  -exchange      EXHF   =      4799.93576085
  -V(xc)+E(xc)   XCENC  =      1966.99242017
  PAW double counting   =    318874.16541468  -317996.63634785
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23242421
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17964933 eV

  energy without entropy =    -2095.15143985  energy(sigma->0) =    -2095.16554459
  exchange ACFDT corr.  =        -0.60988395  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2437
    SETDIJ:  cpu time      2.6966: real time      2.7076
    TRIAL :  cpu time     85.3411: real time     85.8618
    CORREC:  cpu time     86.6398: real time     87.1135
    CHARGE:  cpu time      0.2592: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time    175.1799: real time    176.2001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7388842E-04  (-0.1831708E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845414 magnetization       3.5738124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74775787
  -exchange      EXHF   =      4799.93654215
  -V(xc)+E(xc)   XCENC  =      1966.99265175
  PAW double counting   =    318876.04743134  -317998.51831265
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23388180
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17972322 eV

  energy without entropy =    -2095.15151374  energy(sigma->0) =    -2095.16561848
  exchange ACFDT corr.  =        -0.60990115  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2446
    SETDIJ:  cpu time      2.6974: real time      2.7086
    TRIAL :  cpu time     86.3404: real time     86.8127
    CORREC:  cpu time     86.5620: real time     87.0421
    CHARGE:  cpu time      0.2524: real time      0.2535
    --------------------------------------------
      LOOP:  cpu time    176.1064: real time    177.0741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831435E-04  (-0.6115056E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845373 magnetization       3.5738082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74802856
  -exchange      EXHF   =      4799.93677289
  -V(xc)+E(xc)   XCENC  =      1966.99270604
  PAW double counting   =    318877.57463091  -318000.04553405
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23389263
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17974153 eV

  energy without entropy =    -2095.15153205  energy(sigma->0) =    -2095.16563679
  exchange ACFDT corr.  =        -0.60991340  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2442
    SETDIJ:  cpu time      2.6949: real time      2.7060
    TRIAL :  cpu time     85.5114: real time     85.9924
    CORREC:  cpu time     86.6081: real time     87.0961
    CHARGE:  cpu time      0.2600: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    175.3264: real time    176.3115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6112941E-05  (-0.2577452E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845325 magnetization       3.5738021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74722999
  -exchange      EXHF   =      4799.93675142
  -V(xc)+E(xc)   XCENC  =      1966.99265996
  PAW double counting   =    318878.30598075  -318000.77685508
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23465856
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17974764 eV

  energy without entropy =    -2095.15153816  energy(sigma->0) =    -2095.16564290
  exchange ACFDT corr.  =        -0.60992567  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2453
    SETDIJ:  cpu time      2.6931: real time      2.7041
    TRIAL :  cpu time     85.3596: real time     85.8284
    CORREC:  cpu time     86.6225: real time     87.1333
    CHARGE:  cpu time      0.2607: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    175.1808: real time    176.1862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577630E-05  (-0.1265058E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845333 magnetization       3.5737992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74620937
  -exchange      EXHF   =      4799.93672722
  -V(xc)+E(xc)   XCENC  =      1966.99261776
  PAW double counting   =    318878.38205037  -318000.85290823
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23563183
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17975022 eV

  energy without entropy =    -2095.15154074  energy(sigma->0) =    -2095.16564548
  exchange ACFDT corr.  =        -0.60994088  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2448
    SETDIJ:  cpu time      2.6887: real time      2.6998
    TRIAL :  cpu time     85.6304: real time     86.1088
    CORREC:  cpu time     86.6502: real time     87.1624
    CHARGE:  cpu time      0.2640: real time      0.2662
    --------------------------------------------
      LOOP:  cpu time    175.4768: real time    176.4928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265331E-05  (-0.5503015E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845376 magnetization       3.5737981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74468243
  -exchange      EXHF   =      4799.93667692
  -V(xc)+E(xc)   XCENC  =      1966.99257094
  PAW double counting   =    318878.11591566  -318000.58679221
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23704422
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17975149 eV

  energy without entropy =    -2095.15154201  energy(sigma->0) =    -2095.16564675
  exchange ACFDT corr.  =        -0.60995865  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2451
    SETDIJ:  cpu time      2.7024: real time      2.7134
    TRIAL :  cpu time     85.4876: real time     85.9621
    CORREC:  cpu time     86.6659: real time     87.1500
    EDDIAG:  cpu time    114.6862: real time    116.7472
    CHARGE:  cpu time      3.2926: real time      3.4181
    --------------------------------------------
      LOOP:  cpu time    293.0855: real time    296.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5505735E-06  (-0.2388219E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845407 magnetization       3.5737965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.40590575
  -Hartree energ DENC   =    -27111.74429919
  -exchange      EXHF   =      4799.93672174
  -V(xc)+E(xc)   XCENC  =      1966.99256675
  PAW double counting   =    318877.85631650  -318000.32722032
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23741168
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17975204 eV

  energy without entropy =    -2095.15154256  energy(sigma->0) =    -2095.16564730
  exchange ACFDT corr.  =        -0.60997552  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9242


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2737       2  -5.0928       3  -5.2847       4  -5.1755       5  -5.1230
       6  -5.1737       7  -5.1384       8  -5.2816       9  -5.2563      10  -5.1538
      11  -5.1711      12  -5.0866      13  -5.2029      14  -5.2241      15  -5.1041
      16  -5.2704      17 -70.7281      18 -70.7456      19 -70.6925      20 -70.7338
      21 -71.2210      22 -70.6854      23 -70.6952      24 -70.7349      25 -70.6864
      26 -70.8876      27 -70.7379      28 -70.6978      29 -70.7273      30 -70.7844
      31 -71.0932      32 -81.9745      33 -82.0263      34 -82.0802      35 -82.1066
      36 -82.0044      37 -81.9617      38 -82.0336      39 -82.0158      40 -82.1003
      41 -82.0872      42 -81.9698      43 -81.9387      44 -82.0760      45 -82.1617
      46 -81.9788      47 -81.9779      48 -82.0661      49 -82.1432      50 -81.9600
      51 -81.9930      52 -82.1494      53 -82.0003      54 -81.9541      55 -81.9525
      56 -81.9804      57 -81.9768      58 -82.0996      59 -81.9981      60 -81.9979
      61 -81.9848      62 -82.0359      63 -82.1373      64 -82.0323      65 -81.6605
      66 -81.6234      67 -81.6175      68 -81.6622      69 -81.8328      70 -81.6014
      71 -81.6067      72 -81.6264      73 -81.5679      74 -82.0767      75 -81.6484
      76 -81.6092      77 -81.6149      78 -81.6606      79 -82.3032      80 -63.4629
      81 -63.6460      82 -63.3724      83 -63.3774      84 -63.8362      85 -63.5295
      86 -63.4215      87 -63.3755      88 -63.3861      89 -63.4364      90 -63.4776
      91 -63.6214      92 -63.4210      93 -63.3691      94 -63.5024      95 -63.4265
      96 -64.5214      97 -64.3352      98 -64.2339      99 -64.2364     100 -64.3170
     101 -64.3676     102 -64.2128     103 -64.2232     104 -64.2398     105 -64.2044
     106 -64.5791     107 -64.2568     108 -64.2367     109 -64.2399     110 -64.2860
     111 -64.6835     112 -63.3860     113 -63.8873     114 -63.2916     115 -63.3476
     116 -63.7328     117 -63.3483     118 -63.2891     119 -63.2899     120 -63.3058
     121 -63.3315     122 -63.3862     123 -63.3946     124 -63.3446     125 -63.3045
     126 -63.4818     127 -63.4164     128 -64.3916     129 -64.2076     130 -64.1157
     131 -64.1454     132 -64.1638     133 -64.2427     134 -64.1208     135 -64.0978
     136 -64.1112     137 -64.0703     138 -64.4439     139 -64.1831     140 -64.1148
     141 -64.1133     142 -64.2091     143 -64.5850     144 -64.3146     145 -63.1045
     146 -63.1054     147 -63.0757     148 -63.1161     149 -63.4696     150 -63.0565
     151 -63.0757     152 -63.1052     153 -63.0368     154 -63.4181     155 -63.1013
     156 -63.0693     157 -63.0909     158 -63.1279     159 -64.1318     160 -64.1743
     161 -64.2652     162 -64.1732     163 -64.1861     164 -64.2257     165 -64.1404
     166 -64.1426     167 -64.1489     168 -64.2038     169 -64.1731     170 -64.1677
     171 -64.1129     172 -64.2170     173 -64.2230     174 -64.1427     175 -64.2001
     176 -63.0957     177 -63.0264     178 -64.3783     179 -63.1188     180 -63.0509
     181 -63.0642     182 -63.1107     183 -64.5937     184 -63.4067     185 -63.1135
     186 -63.0828     187 -63.0528     188 -63.1184     189 -63.3679     190 -63.0441
     191 -63.0805     192 -64.2402     193 -64.2062     194 -64.3214     195 -64.2774
     196 -64.2133     197 -64.2147     198 -64.2539     199 -64.3198     200 -64.3082
     201 -64.3827     202 -64.1807     203 -64.2008     204 -64.3786     205 -64.2873
     206 -64.1913     207 -64.1993     208 -42.7314



 E-fermi :  -1.3062     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2696834353

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8277      1.00000
      2     -23.7598      1.00000
      3     -23.7146      1.00000
      4     -23.6926      1.00000
      5     -23.5994      1.00000
      6     -23.5927      1.00000
      7     -23.5488      1.00000
      8     -23.5446      1.00000
      9     -23.4743      1.00000
     10     -23.3817      1.00000
     11     -23.3378      1.00000
     12     -23.2854      1.00000
     13     -23.2748      1.00000
     14     -23.2554      1.00000
     15     -23.2401      1.00000
     16     -23.2202      1.00000
     17     -23.0498      1.00000
     18     -23.0290      1.00000
     19     -23.0188      1.00000
     20     -22.9970      1.00000
     21     -22.9907      1.00000
     22     -22.9779      1.00000
     23     -22.9670      1.00000
     24     -22.9543      1.00000
     25     -22.9505      1.00000
     26     -22.9410      1.00000
     27     -22.9254      1.00000
     28     -22.9213      1.00000
     29     -22.7052      1.00000
     30     -22.6240      1.00000
     31     -22.5758      1.00000
     32     -22.5449      1.00000
     33     -22.4502      1.00000
     34     -22.4025      1.00000
     35     -22.3756      1.00000
     36     -22.3442      1.00000
     37     -22.3396      1.00000
     38     -22.3339      1.00000
     39     -22.3160      1.00000
     40     -22.3113      1.00000
     41     -22.2949      1.00000
     42     -22.2855      1.00000
     43     -22.2688      1.00000
     44     -22.2554      1.00000
     45     -22.1458      1.00000
     46     -21.9816      1.00000
     47     -21.9479      1.00000
     48     -21.9033      1.00000
     49     -21.8653      1.00000
     50     -21.8570      1.00000
     51     -21.8565      1.00000
     52     -21.8473      1.00000
     53     -21.8253      1.00000
     54     -21.8189      1.00000
     55     -21.8180      1.00000
     56     -21.8141      1.00000
     57     -21.8122      1.00000
     58     -21.7911      1.00000
     59     -21.7897      1.00000
     60     -21.7883      1.00000
     61     -21.7817      1.00000
     62     -21.7727      1.00000
     63     -21.7646      1.00000
     64     -21.7555      1.00000
     65     -21.7417      1.00000
     66     -21.7384      1.00000
     67     -21.7281      1.00000
     68     -21.6046      1.00000
     69     -21.5883      1.00000
     70     -21.5312      1.00000
     71     -21.4987      1.00000
     72     -21.4843      1.00000
     73     -21.4561      1.00000
     74     -21.4423      1.00000
     75     -21.4135      1.00000
     76     -21.4036      1.00000
     77     -21.3866      1.00000
     78     -21.3778      1.00000
     79     -21.3601      1.00000
     80     -21.3546      1.00000
     81     -21.3297      1.00000
     82     -21.3157      1.00000
     83     -21.2899      1.00000
     84     -21.2808      1.00000
     85     -21.2761      1.00000
     86     -21.2598      1.00000
     87     -21.2484      1.00000
     88     -21.1559      1.00000
     89     -21.1451      1.00000
     90     -21.0882      1.00000
     91     -21.0772      1.00000
     92     -21.0648      1.00000
     93     -21.0525      1.00000
     94     -21.0406      1.00000
     95     -21.0321      1.00000
     96     -21.0127      1.00000
     97     -21.0006      1.00000
     98     -20.9890      1.00000
     99     -20.9823      1.00000
    100     -20.9740      1.00000
    101     -20.9684      1.00000
    102     -20.9634      1.00000
    103     -20.9546      1.00000
    104     -20.9486      1.00000
    105     -20.9346      1.00000
    106     -20.9070      1.00000
    107     -20.9060      1.00000
    108     -20.9026      1.00000
    109     -20.8935      1.00000
    110     -20.8881      1.00000
    111     -20.8770      1.00000
    112     -20.8705      1.00000
    113     -20.8651      1.00000
    114     -20.8632      1.00000
    115     -20.8263      1.00000
    116     -20.8136      1.00000
    117     -20.7324      1.00000
    118     -20.7271      1.00000
    119     -20.6901      1.00000
    120     -20.6708      1.00000
    121     -20.6468      1.00000
    122     -20.6410      1.00000
    123     -20.5430      1.00000
    124     -20.5418      1.00000
    125     -20.5156      1.00000
    126     -20.4979      1.00000
    127     -20.4743      1.00000
    128     -20.4656      1.00000
    129     -13.5623      1.00000
    130     -13.5620      1.00000
    131     -13.5516      1.00000
    132     -13.5437      1.00000
    133     -13.5354      1.00000
    134     -13.5344      1.00000
    135     -13.5270      1.00000
    136     -13.5234      1.00000
    137     -13.5140      1.00000
    138     -13.5070      1.00000
    139     -13.5046      1.00000
    140     -13.4997      1.00000
    141     -13.4942      1.00000
    142     -13.4865      1.00000
    143     -13.4841      1.00000
    144     -13.4780      1.00000
    145     -13.4767      1.00000
    146     -13.4624      1.00000
    147     -13.4609      1.00000
    148     -13.4577      1.00000
    149     -13.4540      1.00000
    150     -13.4484      1.00000
    151     -13.4362      1.00000
    152     -13.4327      1.00000
    153     -13.4316      1.00000
    154     -13.4291      1.00000
    155     -13.4264      1.00000
    156     -13.4181      1.00000
    157     -13.4093      1.00000
    158     -13.4033      1.00000
    159     -13.4010      1.00000
    160     -13.3924      1.00000
    161     -13.3849      1.00000
    162     -13.3833      1.00000
    163     -13.3793      1.00000
    164     -13.3775      1.00000
    165     -13.3747      1.00000
    166     -13.3734      1.00000
    167     -13.3662      1.00000
    168     -13.3618      1.00000
    169     -13.3565      1.00000
    170     -13.3467      1.00000
    171     -13.3403      1.00000
    172     -13.3388      1.00000
    173     -13.3272      1.00000
    174     -13.3107      1.00000
    175     -13.2981      1.00000
    176     -13.2907      1.00000
    177     -11.5788      1.00000
    178     -11.4738      1.00000
    179     -11.3949      1.00000
    180     -11.3706      1.00000
    181     -10.9657      1.00000
    182     -10.9561      1.00000
    183     -10.8622      1.00000
    184     -10.8428      1.00000
    185     -10.8216      1.00000
    186     -10.8073      1.00000
    187     -10.7502      1.00000
    188     -10.7203      1.00000
    189     -10.6751      1.00000
    190     -10.6053      1.00000
    191     -10.5667      1.00000
    192     -10.5202      1.00000
    193     -10.2174      1.00000
    194     -10.1554      1.00000
    195     -10.1279      1.00000
    196     -10.0968      1.00000
    197     -10.0412      1.00000
    198     -10.0029      1.00000
    199      -9.9692      1.00000
    200      -9.9632      1.00000
    201      -9.9322      1.00000
    202      -9.8312      1.00000
    203      -9.8038      1.00000
    204      -9.7704      1.00000
    205      -9.5626      1.00000
    206      -9.4856      1.00000
    207      -9.3252      1.00000
    208      -9.2667      1.00000
    209      -9.0734      1.00000
    210      -9.0570      1.00000
    211      -9.0376      1.00000
    212      -8.9408      1.00000
    213      -8.8941      1.00000
    214      -8.8462      1.00000
    215      -8.8307      1.00000
    216      -8.8084      1.00000
    217      -8.8071      1.00000
    218      -8.7790      1.00000
    219      -8.7607      1.00000
    220      -8.7447      1.00000
    221      -8.6417      1.00000
    222      -8.5763      1.00000
    223      -8.4735      1.00000
    224      -8.4013      1.00000
    225      -8.3557      1.00000
    226      -8.2010      1.00000
    227      -8.1863      1.00000
    228      -8.1479      1.00000
    229      -8.0622      1.00000
    230      -8.0437      1.00000
    231      -7.9907      1.00000
    232      -7.9858      1.00000
    233      -7.9706      1.00000
    234      -7.9466      1.00000
    235      -7.9102      1.00000
    236      -7.8967      1.00000
    237      -7.8872      1.00000
    238      -7.8588      1.00000
    239      -7.8376      1.00000
    240      -7.8160      1.00000
    241      -7.8059      1.00000
    242      -7.7852      1.00000
    243      -7.7693      1.00000
    244      -7.7165      1.00000
    245      -7.7134      1.00000
    246      -7.6893      1.00000
    247      -7.6600      1.00000
    248      -7.6377      1.00000
    249      -7.5898      1.00000
    250      -7.5542      1.00000
    251      -7.5399      1.00000
    252      -7.5249      1.00000
    253      -7.5177      1.00000
    254      -7.4667      1.00000
    255      -7.4426      1.00000
    256      -7.4040      1.00000
    257      -7.4005      1.00000
    258      -7.3934      1.00000
    259      -7.3379      1.00000
    260      -7.3331      1.00000
    261      -7.2822      1.00000
    262      -7.2110      1.00000
    263      -6.8977      1.00000
    264      -6.8577      1.00000
    265      -6.8385      1.00000
    266      -6.8043      1.00000
    267      -6.7763      1.00000
    268      -6.7738      1.00000
    269      -6.7416      1.00000
    270      -6.7372      1.00000
    271      -6.7007      1.00000
    272      -6.6980      1.00000
    273      -6.6735      1.00000
    274      -6.6496      1.00000
    275      -6.6388      1.00000
    276      -6.5989      1.00000
    277      -6.5965      1.00000
    278      -6.5655      1.00000
    279      -6.5481      1.00000
    280      -6.5424      1.00000
    281      -6.5211      1.00000
    282      -6.4833      1.00000
    283      -6.4644      1.00000
    284      -6.4336      1.00000
    285      -6.4154      1.00000
    286      -6.3950      1.00000
    287      -6.3848      1.00000
    288      -6.3654      1.00000
    289      -6.3581      1.00000
    290      -6.3137      1.00000
    291      -6.2858      1.00000
    292      -6.2833      1.00000
    293      -6.2472      1.00000
    294      -6.2174      1.00000
    295      -6.2010      1.00000
    296      -6.1875      1.00000
    297      -6.1797      1.00000
    298      -6.1669      1.00000
    299      -6.1375      1.00000
    300      -6.1250      1.00000
    301      -6.1109      1.00000
    302      -6.0705      1.00000
    303      -6.0657      1.00000
    304      -6.0489      1.00000
    305      -6.0237      1.00000
    306      -6.0094      1.00000
    307      -5.9934      1.00000
    308      -5.9609      1.00000
    309      -5.9153      1.00000
    310      -5.8650      1.00000
    311      -5.8351      1.00000
    312      -5.7926      1.00000
    313      -5.7680      1.00000
    314      -5.7384      1.00000
    315      -5.7343      1.00000
    316      -5.6986      1.00000
    317      -5.6808      1.00000
    318      -5.5796      1.00000
    319      -5.5590      1.00000
    320      -5.5197      1.00000
    321      -5.5075      1.00000
    322      -5.4280      1.00000
    323      -5.4063      1.00000
    324      -5.3963      1.00000
    325      -5.3664      1.00000
    326      -5.3433      1.00000
    327      -5.3412      1.00000
    328      -5.2938      1.00000
    329      -5.2845      1.00000
    330      -5.2676      1.00000
    331      -5.2374      1.00000
    332      -5.2063      1.00000
    333      -5.1993      1.00000
    334      -5.1699      1.00000
    335      -5.1561      1.00000
    336      -5.1126      1.00000
    337      -5.1093      1.00000
    338      -5.0820      1.00000
    339      -5.0690      1.00000
    340      -5.0461      1.00000
    341      -4.9943      1.00000
    342      -4.9866      1.00000
    343      -4.9726      1.00000
    344      -4.9545      1.00000
    345      -4.9392      1.00000
    346      -4.9259      1.00000
    347      -4.9107      1.00000
    348      -4.9041      1.00000
    349      -4.9007      1.00000
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    768      12.4247      0.00000
 Fermi energy:        -1.3061752644

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7908      1.00000
      2     -23.7571      1.00000
      3     -23.7163      1.00000
      4     -23.6867      1.00000
      5     -23.5926      1.00000
      6     -23.5909      1.00000
      7     -23.5483      1.00000
      8     -23.5407      1.00000
      9     -23.4246      1.00000
     10     -23.3902      1.00000
     11     -23.3424      1.00000
     12     -23.2817      1.00000
     13     -23.2680      1.00000
     14     -23.2519      1.00000
     15     -23.2361      1.00000
     16     -23.2163      1.00000
     17     -23.0405      1.00000
     18     -23.0223      1.00000
     19     -23.0111      1.00000
     20     -23.0017      1.00000
     21     -22.9908      1.00000
     22     -22.9731      1.00000
     23     -22.9589      1.00000
     24     -22.9538      1.00000
     25     -22.9500      1.00000
     26     -22.9376      1.00000
     27     -22.9226      1.00000
     28     -22.9161      1.00000
     29     -22.6413      1.00000
     30     -22.6196      1.00000
     31     -22.5761      1.00000
     32     -22.5395      1.00000
     33     -22.4324      1.00000
     34     -22.3874      1.00000
     35     -22.3647      1.00000
     36     -22.3408      1.00000
     37     -22.3352      1.00000
     38     -22.3299      1.00000
     39     -22.3136      1.00000
     40     -22.3078      1.00000
     41     -22.2970      1.00000
     42     -22.2834      1.00000
     43     -22.2687      1.00000
     44     -22.2463      1.00000
     45     -21.9730      1.00000
     46     -21.9547      1.00000
     47     -21.9099      1.00000
     48     -21.8673      1.00000
     49     -21.8655      1.00000
     50     -21.8521      1.00000
     51     -21.8430      1.00000
     52     -21.8251      1.00000
     53     -21.8176      1.00000
     54     -21.8167      1.00000
     55     -21.8154      1.00000
     56     -21.8136      1.00000
     57     -21.7906      1.00000
     58     -21.7892      1.00000
     59     -21.7883      1.00000
     60     -21.7812      1.00000
     61     -21.7673      1.00000
     62     -21.7571      1.00000
     63     -21.7458      1.00000
     64     -21.7415      1.00000
     65     -21.7384      1.00000
     66     -21.7282      1.00000
     67     -21.6197      1.00000
     68     -21.5796      1.00000
     69     -21.5489      1.00000
     70     -21.4950      1.00000
     71     -21.4714      1.00000
     72     -21.4485      1.00000
     73     -21.4281      1.00000
     74     -21.4054      1.00000
     75     -21.3838      1.00000
     76     -21.3677      1.00000
     77     -21.3618      1.00000
     78     -21.3333      1.00000
     79     -21.3164      1.00000
     80     -21.2806      1.00000
     81     -21.2774      1.00000
     82     -21.2697      1.00000
     83     -21.2524      1.00000
     84     -21.2347      1.00000
     85     -21.1839      1.00000
     86     -21.1725      1.00000
     87     -21.1491      1.00000
     88     -21.1319      1.00000
     89     -21.1005      1.00000
     90     -21.0771      1.00000
     91     -21.0679      1.00000
     92     -21.0607      1.00000
     93     -21.0478      1.00000
     94     -21.0396      1.00000
     95     -21.0127      1.00000
     96     -21.0021      1.00000
     97     -20.9990      1.00000
     98     -20.9841      1.00000
     99     -20.9798      1.00000
    100     -20.9721      1.00000
    101     -20.9679      1.00000
    102     -20.9589      1.00000
    103     -20.9490      1.00000
    104     -20.9477      1.00000
    105     -20.9169      1.00000
    106     -20.9065      1.00000
    107     -20.9053      1.00000
    108     -20.8964      1.00000
    109     -20.8880      1.00000
    110     -20.8777      1.00000
    111     -20.8702      1.00000
    112     -20.8650      1.00000
    113     -20.8632      1.00000
    114     -20.8416      1.00000
    115     -20.8260      1.00000
    116     -20.8135      1.00000
    117     -20.7320      1.00000
    118     -20.7271      1.00000
    119     -20.6889      1.00000
    120     -20.6708      1.00000
    121     -20.6467      1.00000
    122     -20.6410      1.00000
    123     -20.5427      1.00000
    124     -20.5416      1.00000
    125     -20.5144      1.00000
    126     -20.4981      1.00000
    127     -20.4743      1.00000
    128     -20.4656      1.00000
    129     -13.5627      1.00000
    130     -13.5622      1.00000
    131     -13.5516      1.00000
    132     -13.5438      1.00000
    133     -13.5355      1.00000
    134     -13.5345      1.00000
    135     -13.5270      1.00000
    136     -13.5234      1.00000
    137     -13.5140      1.00000
    138     -13.5066      1.00000
    139     -13.5046      1.00000
    140     -13.4999      1.00000
    141     -13.4944      1.00000
    142     -13.4867      1.00000
    143     -13.4842      1.00000
    144     -13.4774      1.00000
    145     -13.4768      1.00000
    146     -13.4625      1.00000
    147     -13.4609      1.00000
    148     -13.4577      1.00000
    149     -13.4540      1.00000
    150     -13.4484      1.00000
    151     -13.4361      1.00000
    152     -13.4324      1.00000
    153     -13.4316      1.00000
    154     -13.4291      1.00000
    155     -13.4264      1.00000
    156     -13.4180      1.00000
    157     -13.4093      1.00000
    158     -13.4033      1.00000
    159     -13.4010      1.00000
    160     -13.3924      1.00000
    161     -13.3847      1.00000
    162     -13.3833      1.00000
    163     -13.3793      1.00000
    164     -13.3775      1.00000
    165     -13.3746      1.00000
    166     -13.3733      1.00000
    167     -13.3662      1.00000
    168     -13.3618      1.00000
    169     -13.3565      1.00000
    170     -13.3466      1.00000
    171     -13.3403      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.340   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.340  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.324  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.339   0.001  -0.001
-13.324  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.432   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.049  -0.146  -0.759  -0.055   0.135  -0.008   0.002   0.012  -0.007   0.025  -0.005   0.004
  0.049   2.593  -0.013  -0.055  -0.616   0.010  -0.071   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.013   2.513   0.135   0.010  -0.540   0.040  -0.001  -0.018  -0.005  -0.012  -0.025   0.009
 -0.759  -0.055   0.135   0.781   0.061  -0.121   0.012   0.000  -0.009   0.004  -0.023   0.004  -0.002
 -0.055  -0.616   0.010   0.061   0.650  -0.005   0.079   0.004   0.004  -0.023   0.014   0.001   0.006
  0.135   0.010  -0.540  -0.121  -0.005   0.578  -0.044  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.008  -0.071   0.040   0.012   0.079  -0.044   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.004  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.025  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.004  -0.007   0.009  -0.002   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.103
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.695
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.262
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.244
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.722   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.604   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.712   5.777   6.952
--------------------------------------------------
tot        238.814 628.511   6.278 873.603



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.015
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.025   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.228   0.000   0.233
  184        0.000  -0.002   0.000  -0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.012
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.084   4.165
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0167: real time      0.0168
    FORHF :  cpu time    155.6622: real time    156.5960
    FORNL :  cpu time      0.6712: real time      0.6745
    STRESS:  cpu time      2.1072: real time      2.1180
    FORCOR:  cpu time      0.2126: real time      0.2136
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.76724-13334.67556-14534.62463   330.19120  -219.65931   892.21535
  Hartree  8696.83517  9749.14361  8665.76566   206.96322  -168.87808   709.19196
  E(xc)   -3261.06877 -3256.99880 -3259.92147    -0.99634    -0.06094     0.28581
  Local  -10021.40089-12234.32690 -9951.27389  -532.29734   393.20409 -1597.86721
  n-local  -530.40633  -581.84636  -550.62897    13.11723     0.13709    -3.29577
  augment   651.94329   657.57265   653.60019    -3.84862     0.20619    -0.84412
  Kinetic 19621.34618 19629.37025 19621.46405   -10.87111     7.24008    -1.38260
  Fock    -3082.91521 -3078.47166 -3082.23452     0.36843    -1.34573     0.93937
  -------------------------------------------------------------------------------------
  Total     -49.21343   -53.01238   -40.63319     2.62667    10.84340    -0.75721
  in kB     -26.01622   -28.02450   -21.48036     1.38857     5.73226    -0.40029
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.338E+01 -.153E+02 0.318E+02   -.373E+01 0.156E+02 -.312E+02   0.262E+00 -.164E+00 -.459E+00
   0.249E+01 -.605E+01 0.200E+02   -.285E+01 0.580E+01 -.195E+02   0.264E+00 0.183E+00 -.372E+00
   -.351E+01 0.112E+02 0.294E+02   0.355E+01 -.119E+02 -.290E+02   -.259E-02 0.516E+00 -.286E+00
   0.703E-01 -.945E+01 0.302E+02   -.573E+00 0.899E+01 -.296E+02   0.339E+00 0.325E+00 -.390E+00
   0.482E+01 -.651E+01 0.308E+02   -.510E+01 0.631E+01 -.302E+02   0.208E+00 0.155E+00 -.454E+00
   0.478E+01 0.743E+00 0.245E+02   -.509E+01 -.695E+00 -.239E+02   0.225E+00 -.103E-01 -.402E+00
   0.400E+01 -.435E+01 0.279E+02   -.452E+01 0.397E+01 -.274E+02   0.362E+00 0.275E+00 -.374E+00
   0.126E+02 -.126E+02 0.261E+02   -.125E+02 0.118E+02 -.256E+02   -.719E-01 0.522E+00 -.334E+00
   -.195E+00 0.212E+01 -.207E+02   0.435E+00 -.179E+01 0.204E+02   -.180E+00 -.245E+00 0.262E+00
   -.671E+00 0.802E+01 -.280E+02   0.930E+00 -.771E+01 0.276E+02   -.191E+00 -.225E+00 0.340E+00
   -.357E+01 0.808E+01 -.271E+02   0.387E+01 -.803E+01 0.264E+02   -.213E+00 -.492E-01 0.517E+00
   -.338E+01 0.548E+01 -.262E+02   0.369E+01 -.523E+01 0.257E+02   -.234E+00 -.186E+00 0.403E+00
   -.771E+01 0.185E+01 -.224E+02   0.808E+01 -.150E+01 0.220E+02   -.269E+00 -.255E+00 0.330E+00
   -.158E+02 0.148E+02 -.499E+02   0.160E+02 -.143E+02 0.495E+02   -.163E+00 -.338E+00 0.269E+00
   -.382E+01 0.798E+01 -.267E+02   0.416E+01 -.773E+01 0.261E+02   -.252E+00 -.193E+00 0.409E+00
   -.364E+01 -.676E+01 -.319E+02   0.403E+01 0.648E+01 0.311E+02   -.275E+00 0.169E+00 0.533E+00
   -.136E+02 -.475E+01 -.595E+01   0.127E+02 0.440E+01 0.506E+01   0.951E+00 0.387E+00 0.920E+00
   -.115E+02 -.742E+01 -.634E+01   0.108E+02 0.673E+01 0.548E+01   0.748E+00 0.749E+00 0.909E+00
   -.120E+02 -.729E+01 -.606E+01   0.113E+02 0.654E+01 0.528E+01   0.791E+00 0.811E+00 0.818E+00
   -.110E+02 -.805E+01 -.493E+01   0.105E+02 0.737E+01 0.421E+01   0.550E+00 0.743E+00 0.738E+00
   -.115E+02 -.544E+01 -.674E+01   0.115E+02 0.597E+01 0.644E+01   0.151E-01 -.529E+00 0.303E+00
   -.118E+02 -.610E+01 -.517E+01   0.111E+02 0.544E+01 0.439E+01   0.778E+00 0.713E+00 0.817E+00
   -.117E+02 -.674E+01 -.552E+01   0.109E+02 0.611E+01 0.479E+01   0.792E+00 0.688E+00 0.752E+00
   0.125E+02 0.793E+01 0.643E+01   -.117E+02 -.726E+01 -.560E+01   -.788E+00 -.731E+00 -.873E+00
   0.129E+02 0.529E+01 0.558E+01   -.122E+02 -.470E+01 -.478E+01   -.779E+00 -.644E+00 -.825E+00
   0.148E+02 0.695E+01 0.922E+01   -.142E+02 -.628E+01 -.897E+01   -.598E+00 -.736E+00 -.268E+00
   0.130E+02 0.867E+01 0.536E+01   -.123E+02 -.802E+01 -.449E+01   -.745E+00 -.706E+00 -.905E+00
   0.117E+02 0.708E+01 0.486E+01   -.109E+02 -.638E+01 -.410E+01   -.846E+00 -.762E+00 -.784E+00
   0.960E+01 0.187E+01 0.242E+01   -.883E+01 -.125E+01 -.160E+01   -.811E+00 -.685E+00 -.861E+00
   0.119E+02 0.713E+01 0.727E+01   -.110E+02 -.645E+01 -.642E+01   -.872E+00 -.744E+00 -.884E+00
   0.126E+02 0.117E+02 0.174E+01   -.118E+02 -.102E+02 -.188E+01   -.821E+00 -.164E+01 0.165E+00
   -.188E+02 -.128E+02 -.180E+02   0.210E+02 0.132E+02 0.175E+02   -.214E+01 -.409E+00 0.484E+00
   -.155E+02 -.178E+02 -.218E+02   0.177E+02 0.184E+02 0.212E+02   -.213E+01 -.546E+00 0.644E+00
   -.227E+02 -.116E+02 -.114E+02   0.251E+02 0.115E+02 0.107E+02   -.234E+01 0.162E+00 0.736E+00
   -.191E+02 -.569E+01 -.225E+02   0.210E+02 0.568E+01 0.221E+02   -.183E+01 0.902E-02 0.415E+00
   -.184E+02 -.104E+02 -.188E+02   0.206E+02 0.109E+02 0.181E+02   -.216E+01 -.526E+00 0.689E+00
   -.191E+02 -.140E+02 -.174E+02   0.213E+02 0.145E+02 0.170E+02   -.221E+01 -.406E+00 0.488E+00
   -.171E+02 -.117E+02 -.154E+02   0.192E+02 0.120E+02 0.151E+02   -.210E+01 -.283E+00 0.355E+00
   -.187E+02 -.104E+02 -.185E+02   0.210E+02 0.106E+02 0.179E+02   -.226E+01 -.159E+00 0.605E+00
   0.282E+02 0.111E+02 0.179E+02   -.311E+02 -.110E+02 -.174E+02   0.279E+01 -.249E-01 -.593E+00
   0.210E+02 0.115E+02 0.179E+02   -.226E+02 -.117E+02 -.174E+02   0.156E+01 0.131E+00 -.439E+00
   0.192E+02 0.134E+02 0.187E+02   -.215E+02 -.138E+02 -.181E+02   0.218E+01 0.448E+00 -.580E+00
   0.188E+02 0.124E+02 0.182E+02   -.209E+02 -.127E+02 -.178E+02   0.203E+01 0.387E+00 -.447E+00
   -.375E+00 0.993E+01 0.189E+02   -.120E+01 -.103E+02 -.181E+02   0.156E+01 0.388E+00 -.730E+00
   0.188E+02 0.115E+02 0.175E+02   -.215E+02 -.113E+02 -.166E+02   0.260E+01 -.241E+00 -.906E+00
   0.181E+02 0.107E+02 0.183E+02   -.202E+02 -.111E+02 -.177E+02   0.204E+01 0.318E+00 -.612E+00
   0.183E+02 0.111E+02 0.171E+02   -.205E+02 -.116E+02 -.164E+02   0.220E+01 0.555E+00 -.653E+00
   -.716E+01 0.604E+01 -.235E+02   0.964E+01 -.551E+01 0.206E+02   -.244E+01 -.525E+00 0.286E+01
   0.548E+01 0.498E+01 -.387E+02   -.350E+01 -.507E+01 0.369E+02   -.198E+01 0.866E-01 0.175E+01
   -.983E+01 0.123E+02 -.223E+02   0.121E+02 -.123E+02 0.196E+02   -.225E+01 -.739E-01 0.260E+01
   -.913E+01 0.899E+01 -.268E+02   0.114E+02 -.904E+01 0.242E+02   -.220E+01 0.445E-01 0.263E+01
   -.954E+01 0.663E+01 -.252E+02   0.112E+02 -.650E+01 0.233E+02   -.166E+01 -.131E+00 0.189E+01
   -.128E+02 0.722E+01 -.289E+02   0.149E+02 -.696E+01 0.259E+02   -.210E+01 -.246E+00 0.289E+01
   -.660E+01 0.104E+02 -.249E+02   0.899E+01 -.103E+02 0.222E+02   -.236E+01 -.792E-01 0.266E+01
   -.775E+01 0.995E+01 -.249E+02   0.101E+02 -.982E+01 0.223E+02   -.233E+01 -.131E+00 0.259E+01
   0.131E+02 -.141E+02 0.260E+02   -.156E+02 0.141E+02 -.234E+02   0.239E+01 0.400E-01 -.256E+01
   0.903E+01 -.915E+01 0.234E+02   -.113E+02 0.917E+01 -.209E+02   0.230E+01 -.994E-02 -.249E+01
   0.101E+02 -.320E+01 0.258E+02   -.125E+02 0.243E+01 -.227E+02   0.244E+01 0.764E+00 -.306E+01
   0.626E+01 -.917E+01 0.274E+02   -.871E+01 0.883E+01 -.252E+02   0.243E+01 0.323E+00 -.228E+01
   0.172E+01 -.169E+02 0.246E+02   -.401E+01 0.169E+02 -.220E+02   0.225E+01 0.766E-01 -.253E+01
   0.726E+01 -.893E+01 0.232E+02   -.964E+01 0.900E+01 -.204E+02   0.233E+01 -.576E-01 -.271E+01
   0.665E+01 -.658E+01 0.253E+02   -.864E+01 0.633E+01 -.230E+02   0.197E+01 0.240E+00 -.232E+01
   0.782E+01 -.989E+01 0.276E+02   -.101E+02 0.901E+01 -.243E+02   0.225E+01 0.860E+00 -.335E+01
   0.211E+01 -.250E+02 0.601E+01   -.539E+01 0.234E+02 -.598E+01   0.323E+01 0.157E+01 -.422E-01
   0.982E+00 -.999E+01 -.161E+02   -.440E+01 0.803E+01 0.184E+02   0.336E+01 0.192E+01 -.224E+01
   0.481E+00 -.134E+02 -.114E+02   -.371E+01 0.116E+02 0.132E+02   0.319E+01 0.183E+01 -.183E+01
   0.151E+01 -.179E+02 -.134E+02   -.485E+01 0.159E+02 0.154E+02   0.329E+01 0.201E+01 -.190E+01
   0.608E+00 -.188E+02 -.119E+02   -.383E+01 0.167E+02 0.139E+02   0.316E+01 0.204E+01 -.197E+01
   0.162E+00 -.164E+02 -.140E+02   -.307E+01 0.146E+02 0.155E+02   0.287E+01 0.177E+01 -.148E+01
   0.908E+00 -.148E+02 -.113E+02   -.429E+01 0.129E+02 0.133E+02   0.331E+01 0.190E+01 -.204E+01
   0.745E+00 -.174E+02 -.122E+02   -.394E+01 0.155E+02 0.142E+02   0.313E+01 0.184E+01 -.192E+01
   0.640E+00 0.146E+02 0.141E+02   0.253E+01 -.127E+02 -.160E+02   -.312E+01 -.186E+01 0.182E+01
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 -----------------------------------------------------------------------------------------------
   0.149E+00 -.121E+01 0.142E+01   -.327E-12 0.203E-12 0.529E-12   0.300E+00 0.701E+00 -.944E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59864      2.69705      4.97891         0.001942      0.055028      0.005679
      1.61193     -1.00132     11.88085        -0.004498      0.003802      0.008525
      1.83773     10.12916      4.95729         0.038185     -0.037674     -0.013534
     -0.20184      6.49532     11.87145        -0.040790     -0.020051      0.004955
     10.92777      2.64811      4.98536        -0.001449      0.003656      0.009227
      8.94799     -0.97968     11.85750         0.002513      0.030776     -0.006802
      9.11522     10.13763      4.98732        -0.029102     -0.014759      0.005021
      7.17437      6.48334     11.83871         0.057496     -0.044856      0.000226
     -0.06440      1.23112      1.90761        -0.002769     -0.002089      0.026165
     -2.03739     -2.43634      8.79581        -0.000196      0.004662      0.003365
     -1.87209      8.71291      1.87893         0.005850     -0.016866     -0.009493
     -3.84971      5.08768      8.78251         0.000929     -0.005214     -0.005841
      7.26856      1.22599      1.91590         0.008975      0.004538      0.007323
      5.29365     -2.41078      8.80686         0.003697      0.011098      0.031064
      5.46873      8.73624      1.89373         0.001714     -0.005914     -0.004145
      3.47687      5.04745      8.77068         0.012940     -0.053524     -0.016454
      1.85702     -5.25226     12.34004        -0.007625     -0.002936     -0.002185
      2.03390      5.94750      5.46914         0.003466      0.003877      0.005363
      0.05455      2.29465     12.33863         0.003616     -0.000297     -0.000965
     11.18954     -1.59481      5.45819        -0.005685      0.001052     -0.000277
      9.20287     -5.20188     12.34940         0.007023      0.010458     -0.003397
      9.36102      5.93470      5.46112         0.000355      0.000523      0.002137
      7.38132      2.28205     12.34213        -0.002565      0.000993     -0.001425
     -0.29731      5.45182      1.41992         0.000425     -0.001411     -0.007771
     -2.27981      1.81295      8.29756        -0.001192      0.000395      0.004306
     -2.12397     12.95918      1.39070        -0.003655     -0.002098     -0.011866
     -4.09211      9.29851      8.30107         0.001380      0.004888      0.001083
      7.02034      5.44458      1.42715        -0.001982     -0.000980     -0.000915
      5.04247      1.78604      8.30501         0.001941     -0.001696     -0.001893
      5.22737     12.96433      1.41948        -0.000987      0.000452     -0.002663
      3.23402      9.35516      8.26537         0.015771      0.012843      0.000843
      3.82962      5.40513      1.16799         0.009367     -0.011548     -0.005500
      1.83991      1.76476      8.06371         0.010421      0.008785      0.001650
      2.03146     12.90128      1.17127         0.000174     -0.001265     -0.005509
      0.02767      9.28724      8.03405         0.001773     -0.001956      0.011589
     11.15740      5.39648      1.17235        -0.019830     -0.007627     -0.005345
      9.18543      1.74604      8.06232        -0.002106      0.008435      0.009666
      9.34702     12.91506      1.16491        -0.014270     -0.006272     -0.002862
      7.36959      9.24429      8.06040        -0.000165     -0.011939     -0.006727
     -0.28539     -1.50946      5.71928        -0.013982      0.005835      0.001832
     -2.26962     -5.16824     12.56568         0.011907     -0.003208      0.001056
     -2.09769      5.98396      5.70533        -0.001327      0.009074      0.007062
     -4.07428      2.33849     12.58295         0.007831     -0.001151     -0.001025
      7.11628     -1.53141      5.71408         0.009677      0.003600     -0.006414
      5.03681     -5.17143     12.59896        -0.013471      0.002621      0.012815
      5.22773      5.98560      5.71406         0.013137      0.000134     -0.000668
      3.24855      2.33856     12.58323        -0.002585     -0.000769     -0.001299
      3.77490      2.43340      1.05252         0.006974     -0.007092      0.004056
      1.74668     -1.21916      8.03069        -0.010404     -0.006342      0.016591
      1.97540      9.92695      1.07472         0.007211     -0.000737     -0.015200
     -0.01969      6.29867      7.95528         0.000536     -0.003537      0.009141
     11.09816      2.40307      1.08380        -0.024224     -0.001308      0.008504
      9.17029     -1.23412      7.96679         0.000113      0.013193     -0.007516
      9.30182      9.92681      1.07446        -0.001278     -0.001217     -0.002127
      7.31506      6.26823      7.95631        -0.006386     -0.003836      0.005248
     -0.23111      1.46633      5.80799        -0.008912      0.007141      0.013595
     -2.22389     -2.18554     12.67734         0.017795      0.000820     -0.010045
     -2.05503      8.96159      5.80277         0.009064      0.006371      0.006308
     -4.02446      5.31605     12.68003         0.012022     -0.007280     -0.017314
      7.08938      1.45174      5.81680        -0.003848      0.008276      0.004920
      5.09988     -2.19499     12.69095        -0.008565      0.007536     -0.000092
      5.29463      8.97026      5.79944         0.010690     -0.006533     -0.011747
      3.29544      5.31556     12.68367        -0.005425     -0.002410     -0.002179
      3.62482     -0.19237      2.67146         0.002058     -0.002970     -0.004717
      1.63270     -3.85217      9.63239         0.001360     -0.001541      0.017717
      1.83173      7.32059      2.74351         0.015438     -0.007581     -0.009362
     -0.15356      3.69431      9.62371         0.000221     -0.006883      0.011325
     10.95720     -0.20592      2.74596        -0.005806     -0.001252      0.003267
      8.98193     -3.84794      9.60746         0.009728      0.015713     -0.006001
      9.15579      7.31620      2.74407        -0.012710     -0.007210     -0.010867
      7.17375      3.65794      9.62579        -0.007097     -0.006493      0.003793
     -0.09178      4.07100      4.13772        -0.003281      0.005927      0.003199
     -2.07585      0.42455     11.01108         0.017737      0.006391      0.006429
     -1.95409     11.56171      4.10935        -0.010982      0.010894     -0.009604
     -3.87907      7.92627     11.01477         0.002142     -0.000193      0.002779
      7.22534      4.06255      4.14538         0.002605      0.005356     -0.008824
      5.24829      0.41269     11.02273         0.004793      0.003254     -0.009708
      5.48469     11.57385      4.12494         0.004940      0.000694     -0.003734
      3.40525      7.92929     11.02520        -0.013184      0.006988      0.012313
     -1.79733     -1.97907      5.84160         0.001340      0.007229      0.003660
     -3.79773     -5.62244     12.70185        -0.002285     -0.001362      0.001320
     -3.62277      5.54180      5.84213         0.007338      0.007318     -0.000770
     -5.60060      1.89646     12.72095        -0.002930     -0.002514     -0.000695
      5.59939     -2.02786      5.87058        -0.011782      0.008444      0.005833
      3.52326     -5.64173     12.72684        -0.015689      0.008219      0.011553
      3.69944      5.54817      5.85655        -0.012125     -0.002903     -0.003536
      1.72203      1.90108     12.71860         0.004137     -0.001807      0.002547
      5.35658      5.84325      1.03417        -0.005847     -0.005883      0.003429
      3.37405      2.17551      7.92590        -0.004310      0.007962     -0.004111
      3.55567     13.34670      1.04642        -0.004637     -0.002920     -0.002793
      1.56408      9.70872      7.90377         0.009994     -0.004874      0.010798
     12.68370      5.83638      1.03679         0.021208      0.010445     -0.005026
     10.70443      2.20703      7.91190         0.000274     -0.000682      0.001566
     10.86987     13.36677      1.01578         0.005646      0.000467     -0.008944
      8.89231      9.69234      7.92677         0.000999     -0.003111     -0.002076
      3.89441      1.36772      2.28091        -0.010848     -0.010070      0.016226
      1.83745     -2.26212      9.26257        -0.000155      0.009959     -0.007172
      2.09778      8.88638      2.31550         0.002771     -0.009703      0.003885
      0.09980      5.26729      9.20636         0.005945      0.000943     -0.006908
     11.22527      1.36181      2.31900         0.000774      0.002278      0.000805
      9.27657     -2.28918      9.20008         0.006877     -0.000934      0.006098
      9.41893      8.88313      2.31382         0.002600      0.001688      0.001671
      7.44131      5.22162      9.19222        -0.000605      0.008449     -0.004870
     -0.34575      2.50276      4.56405        -0.000404      0.009057     -0.000456
     -2.34425     -1.14129     11.44001         0.000641     -0.010532      0.008514
     -2.19435     10.01099      4.55827         0.013931      0.013514      0.001546
     -4.16205      6.36779     11.45168         0.000639     -0.008281     -0.007004
      6.96395      2.49603      4.57878        -0.000465     -0.005566      0.004246
      4.97561     -1.15186     11.45300        -0.002320     -0.004990      0.003450
      5.18924     10.01631      4.56162        -0.003122     -0.007104     -0.001240
      3.18378      6.37257     11.43824        -0.005629      0.015265     -0.001846
      5.03862      2.34248      0.10364        -0.011813     -0.016720      0.020756
      3.05308     -1.33140      7.11586         0.010186     -0.015103     -0.008563
      3.23530      9.86166      0.11289        -0.009242      0.000580      0.009624
      1.24728      6.22223      7.00154         0.016877      0.002512     -0.001726
     12.35041      2.29426      0.10304        -0.000377     -0.024746     -0.016721
     10.41952     -1.33285      6.99714        -0.007723      0.003400      0.000561
     10.56294      9.84489      0.11557         0.003481     -0.000021      0.003206
      8.56953      6.20073      6.98980         0.005131     -0.001513     -0.005187
     -1.49016      1.54394      6.76776         0.009398      0.003240     -0.005750
     -3.48145     -2.11580     13.64337        -0.019329     -0.004367      0.011094
     -3.30937      9.04037      6.76598         0.008879      0.013890     -0.004720
     -5.28699      5.38447     13.63889        -0.012360      0.003790     -0.002388
      5.82076      1.51261      6.76965         0.003614     -0.004188     -0.011236
      3.84683     -2.12723     13.65906         0.004080      0.002140     -0.005047
      4.02637      9.06550      6.75359        -0.011101     -0.002824      0.002927
      2.03336      5.41706     13.63394        -0.006273     -0.004005      0.003729
      4.85996     -1.08303      2.12391        -0.008729     -0.001806     -0.004108
      2.87835     -4.67189      8.96620         0.010184     -0.008027     -0.000737
      3.05722      6.44918      2.11534        -0.016788      0.008409      0.019188
      1.08440      2.84347      8.98601         0.008829     -0.010612     -0.003312
     12.18287     -1.07369      2.11371         0.002209     -0.001663      0.001943
     10.19508     -4.74894      9.01182        -0.012767      0.006397     -0.000923
     10.38307      6.44169      2.11798         0.007227     -0.009721     -0.002165
      8.40182      2.77980      9.01325         0.008331     -0.008377     -0.005447
     -1.32418      4.93530      4.76198         0.006924      0.004266     -0.014937
     -3.30615      1.29107     11.63550        -0.006740     -0.000796      0.003964
     -3.09599     12.48540      4.77584        -0.006730      0.004985     -0.015162
     -5.10179      8.81812     11.62429        -0.000862     -0.003178      0.006110
      5.99472      4.93184      4.77055        -0.001814     -0.003441     -0.000773
      4.02271      1.29246     11.63816        -0.005114      0.004760     -0.001722
      4.28530     12.47947      4.75358        -0.019069      0.001254      0.005343
      2.21486      8.81399     11.64754        -0.017309     -0.003289      0.002807
      3.69179     -0.20339      4.29688        -0.004587     -0.008656      0.002600
      1.74099     -3.92506     11.22381        -0.007208      0.001566     -0.000875
      1.92004      7.27736      4.34270        -0.000008      0.001615      0.001652
     -0.06240      3.63373     11.22136         0.001811      0.002461     -0.009725
     11.04716     -0.26005      4.34241        -0.002272      0.002675     -0.002268
      9.03243     -3.91132     11.20974         0.007784      0.008089     -0.002724
      9.24538      7.27035      4.34179        -0.000878     -0.001652      0.003182
      7.25183      3.61832     11.22486         0.000756      0.000218     -0.002577
     -0.17500      4.11556      2.53855         0.002306      0.001455     -0.004530
     -2.15690      0.47554      9.41316         0.001221     -0.001175      0.001055
     -2.01826     11.63103      2.52172        -0.006811     -0.001738     -0.004264
     -3.95836      7.96439      9.41722         0.000631      0.003453     -0.008067
      7.13412      4.10787      2.54669         0.001933     -0.004171      0.006729
      5.16648      0.45191      9.42333        -0.000623     -0.001855      0.000500
      5.38510     11.62494      2.52845        -0.007512      0.000398      0.003614
      3.39105      8.02494      9.42564         0.024256      0.024306      0.008869
      3.66931      3.89380      1.75196        -0.000726     -0.008685      0.012036
      1.65043      0.26592      8.67424         0.007863     -0.007377     -0.008399
      1.86090     11.39998      1.76458        -0.000310      0.000147     -0.001549
     -0.13544      7.78216      8.62305         0.002757     -0.002030      0.005044
     11.00889      3.88015      1.74895         0.014439     -0.001295     -0.015300
      9.06299      0.23448      8.65195        -0.005690     -0.005020     -0.000776
      9.19929     11.40679      1.74732        -0.000672      0.006429     -0.001246
      7.20363      7.73858      8.64994        -0.002670      0.006057     -0.001689
     -0.11933     -0.00946      5.12603        -0.002575      0.005050     -0.000689
     -2.12639     -3.65853     11.98500         0.003534     -0.006951      0.003321
     -1.93698      7.49448      5.11761         0.004507      0.012740      0.001103
     -3.90908      3.84668     11.99690         0.000912     -0.000692      0.000075
      7.20061     -0.02170      5.12784         0.009643     -0.003385     -0.004152
      5.20354     -3.67216     12.00615        -0.000483     -0.000636      0.004480
      5.38716      7.49385      5.12760         0.001301      0.003172     -0.003723
      3.40460      3.85077     11.99494        -0.000689      0.007303      0.001274
      1.31267      4.54006      4.73320        -0.001064      0.008057     -0.002499
     -0.66940      0.88887     11.60433        -0.011089     -0.005186     -0.003879
     -0.49649     11.98903      4.68743        -0.004708      0.012420     -0.006763
     -2.46990      8.37652     11.61268        -0.002893     -0.004970     -0.002813
      8.63467      4.52801      4.72853         0.001272      0.001025      0.000652
      6.65859      0.87213     11.61014        -0.004092      0.002796     -0.004895
      6.89754     12.02081      4.71534        -0.012454     -0.004701     -0.000891
      4.84432      8.40919     11.58682        -0.007051      0.018598      0.015797
      2.21385     -0.67344      2.12738        -0.006862     -0.007766     -0.008186
      0.23575     -4.33307      9.03527        -0.002080      0.000639      0.001169
      0.42176      6.85802      2.15785        -0.002306     -0.003173     -0.002637
     -1.55587      3.22091      9.03081         0.003119     -0.000303      0.001544
      9.54800     -0.66252      2.15349         0.002658      0.002767      0.000955
      7.56566     -4.29599      9.02058        -0.005524      0.024149     -0.022674
      7.74637      6.85107      2.15928         0.012870      0.005266      0.003604
      5.76598      3.19573      9.03257         0.001821     -0.003239     -0.001132
      1.17040      1.76419      6.57883         0.001584      0.006744     -0.007343
     -0.82263     -1.88348     13.44607        -0.009293     -0.007944      0.005323
     -0.65368      9.30877      6.55282         0.014934     -0.001812      0.007498
     -2.63005      5.63609     13.45677         0.002511     -0.003324     -0.003840
      8.48627      1.75312      6.58977        -0.007375      0.002406     -0.005730
      6.50498     -1.89291     13.45138         0.008927      0.009297      0.006078
      6.68471      9.27294      6.58365         0.000045     -0.002465     -0.002338
      4.69246      5.64657     13.44233        -0.004161      0.003367      0.000565
      2.37537      2.11541      0.28988        -0.003093     -0.005340      0.000203
      0.39244     -1.53422      7.19871        -0.003570      0.003834     -0.003029
      0.57618      9.62005      0.30568         0.000800     -0.004223      0.002567
     -1.41202      5.97476      7.18313         0.008797      0.002421     -0.006174
      9.70378      2.09257      0.30909        -0.011291      0.003467      0.011449
      7.77522     -1.54282      7.19619        -0.002507      0.004547     -0.002742
      7.90150      9.62653      0.30324         0.004176     -0.002099     -0.000597
      5.91074      5.96454      7.19347        -0.002985     -0.004231     -0.004787
      3.85289     -1.57976      5.49103         0.000177     -0.001631      0.006109
 -----------------------------------------------------------------------------------
    total drift:                               -0.037110     -0.004609      0.013295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.17975204 eV

  energy  without entropy=    -2095.15154256  energy(sigma->0) =    -2095.16564730

 d Force = 0.1167006E-02[ 0.860E-03, 0.147E-02]  d Energy = 0.1169617E-02-0.261E-05
 d Force =-0.2883097E+00[-0.291E+00,-0.285E+00]  d Ewald  =-0.2883107E+00 0.101E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9437: real time      2.9571


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.255E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1189
 eigenvalue spectrum of G is  6.0372  0.2580  0.0616


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0256
    FEWALD:  cpu time      0.0131: real time      0.0132
    ORTHCH:  cpu time      0.7328: real time      0.7373
    POTLOK:  cpu time      2.9377: real time      2.9504
    EDDIAG:  cpu time     83.2164: real time     83.6619
    CHARGE:  cpu time      0.2566: real time      0.2579
 writing wavefunctions
     LOOP+:  cpu time   2149.3945: real time   2169.9773


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2425
    SETDIJ:  cpu time      2.6937: real time      2.7074
    TRIAL :  cpu time     85.6474: real time     86.1314
    CORREC:  cpu time     86.6354: real time     87.0922
    CHARGE:  cpu time      0.2604: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    175.4930: real time    176.4507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1484084E-01  (-0.1285008E-01)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9843492 magnetization       3.5732365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27111.88144148
  -exchange      EXHF   =      4799.93626820
  -V(xc)+E(xc)   XCENC  =      1966.99300405
  PAW double counting   =    318874.08478819  -317996.56381604
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37434414
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.16491064 eV

  energy without entropy =    -2095.13670116  energy(sigma->0) =    -2095.15080590
  exchange ACFDT corr.  =        -0.61026991  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2458
    SETDIJ:  cpu time      2.6924: real time      2.7033
    TRIAL :  cpu time     86.5305: real time     87.2602
    CORREC:  cpu time     86.6613: real time     87.0992
    CHARGE:  cpu time      0.2605: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    176.4003: real time    177.5838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286577E-01  (-0.2664741E-02)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9846674 magnetization       3.5733649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07034450
  -exchange      EXHF   =      4799.94033532
  -V(xc)+E(xc)   XCENC  =      1966.99504233
  PAW double counting   =    318877.71840110  -318000.18933458
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21250666
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17777641 eV

  energy without entropy =    -2095.14956693  energy(sigma->0) =    -2095.16367167
  exchange ACFDT corr.  =        -0.61082547  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2441
    SETDIJ:  cpu time      2.6876: real time      2.6985
    TRIAL :  cpu time     85.6608: real time     86.1092
    CORREC:  cpu time     86.6947: real time     87.1447
    CHARGE:  cpu time      0.2633: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    175.5501: real time    176.4738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2666018E-02  (-0.3838652E-03)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845365 magnetization       3.5733461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.09738419
  -exchange      EXHF   =      4799.94054892
  -V(xc)+E(xc)   XCENC  =      1966.99490580
  PAW double counting   =    318877.38047872  -317999.85793074
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18169151
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18044243 eV

  energy without entropy =    -2095.15223295  energy(sigma->0) =    -2095.16633769
  exchange ACFDT corr.  =        -0.61089169  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6918: real time      2.7029
    TRIAL :  cpu time     85.6066: real time     86.0424
    CORREC:  cpu time     86.7847: real time     87.2436
    CHARGE:  cpu time      0.2601: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    175.5989: real time    176.5092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3827893E-03  (-0.8743177E-04)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845586 magnetization       3.5734425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.08525667
  -exchange      EXHF   =      4799.94237867
  -V(xc)+E(xc)   XCENC  =      1966.99525997
  PAW double counting   =    318877.24772025  -317999.72065700
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20090101
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18082522 eV

  energy without entropy =    -2095.15261574  energy(sigma->0) =    -2095.16672048
  exchange ACFDT corr.  =        -0.61098385  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2464
    SETDIJ:  cpu time      2.6922: real time      2.7031
    TRIAL :  cpu time     86.7400: real time     87.6167
    CORREC:  cpu time     86.6493: real time     87.1229
    CHARGE:  cpu time      0.2720: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time    176.5994: real time    177.9832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8709702E-04  (-0.2127116E-04)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845690 magnetization       3.5734946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07712972
  -exchange      EXHF   =      4799.94291407
  -V(xc)+E(xc)   XCENC  =      1966.99533391
  PAW double counting   =    318878.56798939  -318001.04172187
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20892866
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18091232 eV

  energy without entropy =    -2095.15270284  energy(sigma->0) =    -2095.16680758
  exchange ACFDT corr.  =        -0.61107373  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      4.7346: real time      4.7561
    SETDIJ:  cpu time      3.1627: real time      3.1777
    TRIAL :  cpu time     92.6052: real time     93.1321
    CORREC:  cpu time     86.5484: real time     87.0100
    CHARGE:  cpu time      0.2584: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time    187.3214: real time    188.3502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2105092E-04  (-0.7098630E-05)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845414 magnetization       3.5735005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07771904
  -exchange      EXHF   =      4799.94343004
  -V(xc)+E(xc)   XCENC  =      1966.99549771
  PAW double counting   =    318879.73098153  -318002.20532604
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20842815
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18093337 eV

  energy without entropy =    -2095.15272389  energy(sigma->0) =    -2095.16682863
  exchange ACFDT corr.  =        -0.61113674  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2467
    SETDIJ:  cpu time      2.6935: real time      2.7041
    TRIAL :  cpu time     85.6476: real time     86.0983
    CORREC:  cpu time     86.5755: real time     87.0333
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.4220: real time    176.3449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6978644E-05  (-0.3014852E-05)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845188 magnetization       3.5734997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07769955
  -exchange      EXHF   =      4799.94375548
  -V(xc)+E(xc)   XCENC  =      1966.99557732
  PAW double counting   =    318880.24685212  -318002.72094851
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20910779
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18094035 eV

  energy without entropy =    -2095.15273087  energy(sigma->0) =    -2095.16683561
  exchange ACFDT corr.  =        -0.61119018  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2471
    SETDIJ:  cpu time      2.6968: real time      2.7086
    TRIAL :  cpu time     85.5302: real time     86.0213
    CORREC:  cpu time     86.5323: real time     87.0439
    CHARGE:  cpu time      0.2585: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    175.2745: real time    176.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3006744E-05  (-0.1472794E-05)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845168 magnetization       3.5735051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07628080
  -exchange      EXHF   =      4799.94386904
  -V(xc)+E(xc)   XCENC  =      1966.99557325
  PAW double counting   =    318880.22037146  -318002.69436510
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21074178
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18094335 eV

  energy without entropy =    -2095.15273387  energy(sigma->0) =    -2095.16683861
  exchange ACFDT corr.  =        -0.61124042  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2477
    SETDIJ:  cpu time      2.6887: real time      2.7004
    TRIAL :  cpu time     85.3785: real time     85.8376
    CORREC:  cpu time     86.5500: real time     87.0655
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.1241: real time    176.1197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484353E-05  (-0.6255393E-06)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845196 magnetization       3.5735087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07392758
  -exchange      EXHF   =      4799.94384278
  -V(xc)+E(xc)   XCENC  =      1966.99552393
  PAW double counting   =    318879.91647509  -318002.39064600
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21284362
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18094484 eV

  energy without entropy =    -2095.15273536  energy(sigma->0) =    -2095.16684010
  exchange ACFDT corr.  =        -0.61128769  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2457
    SETDIJ:  cpu time      2.6847: real time      2.7011
    TRIAL :  cpu time     85.3723: real time     85.8668
    CORREC:  cpu time     97.3186: real time     97.8604
    EDDIAG:  cpu time     83.4872: real time     83.9488
    CHARGE:  cpu time      0.2566: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    269.3753: real time    270.9012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6252649E-06  (-0.2743552E-06)
 number of electron    1124.0000015 magnetization       4.9999987
 augmentation part      141.9845214 magnetization       3.5735070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.10887905
  -Hartree energ DENC   =    -27112.07375169
  -exchange      EXHF   =      4799.94400501
  -V(xc)+E(xc)   XCENC  =      1966.99554403
  PAW double counting   =    318879.68427871  -318002.15849167
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21308431
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18094546 eV

  energy without entropy =    -2095.15273598  energy(sigma->0) =    -2095.16684072
  exchange ACFDT corr.  =        -0.61132373  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9297


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2719       2  -5.0978       3  -5.2811       4  -5.1785       5  -5.1244
       6  -5.1708       7  -5.1385       8  -5.2793       9  -5.2521      10  -5.1546
      11  -5.1672      12  -5.0893      13  -5.2052      14  -5.2212      15  -5.1078
      16  -5.2706      17 -70.7338      18 -70.7433      19 -70.7020      20 -70.7359
      21 -71.2155      22 -70.6874      23 -70.6945      24 -70.7283      25 -70.6921
      26 -70.8819      27 -70.7391      28 -70.7053      29 -70.7310      30 -70.7896
      31 -71.0871      32 -81.9778      33 -82.0274      34 -82.0834      35 -82.1055
      36 -82.0039      37 -81.9629      38 -82.0306      39 -82.0168      40 -82.0990
      41 -82.0837      42 -81.9694      43 -81.9382      44 -82.0751      45 -82.1622
      46 -81.9802      47 -81.9827      48 -82.0645      49 -82.1420      50 -81.9595
      51 -81.9934      52 -82.1490      53 -81.9980      54 -81.9542      55 -81.9531
      56 -81.9793      57 -81.9753      58 -82.0983      59 -81.9995      60 -81.9973
      61 -81.9851      62 -82.0353      63 -82.1392      64 -82.0291      65 -81.6633
      66 -81.6187      67 -81.6214      68 -81.6617      69 -81.8270      70 -81.6029
      71 -81.6098      72 -81.6219      73 -81.5717      74 -82.0704      75 -81.6512
      76 -81.6111      77 -81.6163      78 -81.6620      79 -82.2986      80 -63.4633
      81 -63.6412      82 -63.3740      83 -63.3746      84 -63.8307      85 -63.5324
      86 -63.4213      87 -63.3831      88 -63.3925      89 -63.4388      90 -63.4824
      91 -63.6171      92 -63.4157      93 -63.3733      94 -63.4975      95 -63.4283
      96 -64.5189      97 -64.3372      98 -64.2305      99 -64.2377     100 -64.3160
     101 -64.3629     102 -64.2126     103 -64.2241     104 -64.2366     105 -64.2048
     106 -64.5741     107 -64.2596     108 -64.2368     109 -64.2406     110 -64.2859
     111 -64.6811     112 -63.3897     113 -63.8812     114 -63.2969     115 -63.3464
     116 -63.7278     117 -63.3497     118 -63.2875     119 -63.2913     120 -63.3095
     121 -63.3267     122 -63.3858     123 -63.3914     124 -63.3454     125 -63.3097
     126 -63.4782     127 -63.4206     128 -64.3927     129 -64.2076     130 -64.1157
     131 -64.1485     132 -64.1610     133 -64.2393     134 -64.1210     135 -64.1001
     136 -64.1081     137 -64.0721     138 -64.4395     139 -64.1834     140 -64.1167
     141 -64.1153     142 -64.2100     143 -64.5823     144 -64.3072     145 -63.1098
     146 -63.1017     147 -63.0830     148 -63.1168     149 -63.4645     150 -63.0571
     151 -63.0783     152 -63.0998     153 -63.0409     154 -63.4127     155 -63.1028
     156 -63.0739     157 -63.0943     158 -63.1310     159 -64.1257     160 -64.1739
     161 -64.2659     162 -64.1730     163 -64.1864     164 -64.2275     165 -64.1398
     166 -64.1417     167 -64.1493     168 -64.2016     169 -64.1714     170 -64.1663
     171 -64.1147     172 -64.2168     173 -64.2217     174 -64.1437     175 -64.2041
     176 -63.0930     177 -63.0348     178 -64.3717     179 -63.1235     180 -63.0533
     181 -63.0648     182 -63.1133     183 -64.5900     184 -63.4016     185 -63.1144
     186 -63.0775     187 -63.0575     188 -63.1223     189 -63.3614     190 -63.0498
     191 -63.0848     192 -64.2390     193 -64.2083     194 -64.3202     195 -64.2811
     196 -64.2133     197 -64.2144     198 -64.2555     199 -64.3187     200 -64.3045
     201 -64.3816     202 -64.1803     203 -64.2015     204 -64.3801     205 -64.2862
     206 -64.1943     207 -64.2006     208 -42.7222



 E-fermi :  -1.2981     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2603492960

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8265      1.00000
      2     -23.7582      1.00000
      3     -23.7143      1.00000
      4     -23.6924      1.00000
      5     -23.5997      1.00000
      6     -23.5916      1.00000
      7     -23.5490      1.00000
      8     -23.5449      1.00000
      9     -23.4734      1.00000
     10     -23.3799      1.00000
     11     -23.3372      1.00000
     12     -23.2847      1.00000
     13     -23.2741      1.00000
     14     -23.2550      1.00000
     15     -23.2403      1.00000
     16     -23.2202      1.00000
     17     -23.0498      1.00000
     18     -23.0288      1.00000
     19     -23.0186      1.00000
     20     -22.9961      1.00000
     21     -22.9904      1.00000
     22     -22.9780      1.00000
     23     -22.9661      1.00000
     24     -22.9547      1.00000
     25     -22.9510      1.00000
     26     -22.9412      1.00000
     27     -22.9254      1.00000
     28     -22.9212      1.00000
     29     -22.7049      1.00000
     30     -22.6228      1.00000
     31     -22.5750      1.00000
     32     -22.5448      1.00000
     33     -22.4502      1.00000
     34     -22.4023      1.00000
     35     -22.3745      1.00000
     36     -22.3435      1.00000
     37     -22.3391      1.00000
     38     -22.3341      1.00000
     39     -22.3164      1.00000
     40     -22.3109      1.00000
     41     -22.2948      1.00000
     42     -22.2858      1.00000
     43     -22.2693      1.00000
     44     -22.2553      1.00000
     45     -22.1437      1.00000
     46     -21.9810      1.00000
     47     -21.9459      1.00000
     48     -21.9032      1.00000
     49     -21.8643      1.00000
     50     -21.8572      1.00000
     51     -21.8549      1.00000
     52     -21.8436      1.00000
     53     -21.8248      1.00000
     54     -21.8196      1.00000
     55     -21.8174      1.00000
     56     -21.8137      1.00000
     57     -21.8111      1.00000
     58     -21.7917      1.00000
     59     -21.7897      1.00000
     60     -21.7884      1.00000
     61     -21.7828      1.00000
     62     -21.7710      1.00000
     63     -21.7641      1.00000
     64     -21.7546      1.00000
     65     -21.7424      1.00000
     66     -21.7395      1.00000
     67     -21.7283      1.00000
     68     -21.6023      1.00000
     69     -21.5854      1.00000
     70     -21.5256      1.00000
     71     -21.4988      1.00000
     72     -21.4821      1.00000
     73     -21.4546      1.00000
     74     -21.4394      1.00000
     75     -21.4112      1.00000
     76     -21.4041      1.00000
     77     -21.3874      1.00000
     78     -21.3760      1.00000
     79     -21.3616      1.00000
     80     -21.3551      1.00000
     81     -21.3281      1.00000
     82     -21.3155      1.00000
     83     -21.2870      1.00000
     84     -21.2827      1.00000
     85     -21.2777      1.00000
     86     -21.2622      1.00000
     87     -21.2454      1.00000
     88     -21.1537      1.00000
     89     -21.1440      1.00000
     90     -21.0880      1.00000
     91     -21.0780      1.00000
     92     -21.0649      1.00000
     93     -21.0543      1.00000
     94     -21.0407      1.00000
     95     -21.0333      1.00000
     96     -21.0145      1.00000
     97     -21.0011      1.00000
     98     -20.9902      1.00000
     99     -20.9823      1.00000
    100     -20.9751      1.00000
    101     -20.9693      1.00000
    102     -20.9620      1.00000
    103     -20.9548      1.00000
    104     -20.9500      1.00000
    105     -20.9345      1.00000
    106     -20.9086      1.00000
    107     -20.9073      1.00000
    108     -20.9037      1.00000
    109     -20.8916      1.00000
    110     -20.8881      1.00000
    111     -20.8791      1.00000
    112     -20.8732      1.00000
    113     -20.8673      1.00000
    114     -20.8661      1.00000
    115     -20.8283      1.00000
    116     -20.8159      1.00000
    117     -20.7355      1.00000
    118     -20.7302      1.00000
    119     -20.6865      1.00000
    120     -20.6732      1.00000
    121     -20.6509      1.00000
    122     -20.6471      1.00000
    123     -20.5462      1.00000
    124     -20.5450      1.00000
    125     -20.5112      1.00000
    126     -20.5012      1.00000
    127     -20.4781      1.00000
    128     -20.4727      1.00000
    129     -13.5600      1.00000
    130     -13.5587      1.00000
    131     -13.5504      1.00000
    132     -13.5429      1.00000
    133     -13.5318      1.00000
    134     -13.5307      1.00000
    135     -13.5245      1.00000
    136     -13.5225      1.00000
    137     -13.5133      1.00000
    138     -13.5040      1.00000
    139     -13.5005      1.00000
    140     -13.4961      1.00000
    141     -13.4919      1.00000
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    738      11.8735      0.00000
    739      11.9045      0.00000
    740      11.9248      0.00000
    741      11.9306      0.00000
    742      11.9522      0.00000
    743      11.9618      0.00000
    744      11.9659      0.00000
    745      11.9947      0.00000
    746      12.0055      0.00000
    747      12.0095      0.00000
    748      12.0200      0.00000
    749      12.0382      0.00000
    750      12.0445      0.00000
    751      12.0623      0.00000
    752      12.0819      0.00000
    753      12.0957      0.00000
    754      12.1115      0.00000
    755      12.1291      0.00000
    756      12.1371      0.00000
    757      12.1569      0.00000
    758      12.1653      0.00000
    759      12.1820      0.00000
    760      12.2096      0.00000
    761      12.2146      0.00000
    762      12.2398      0.00000
    763      12.2512      0.00000
    764      12.2608      0.00000
    765      12.2723      0.00000
    766      12.2971      0.00000
    767      12.3306      0.00000
    768      12.4211      0.00000
 Fermi energy:        -1.2980755080

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7901      1.00000
      2     -23.7554      1.00000
      3     -23.7160      1.00000
      4     -23.6865      1.00000
      5     -23.5929      1.00000
      6     -23.5899      1.00000
      7     -23.5486      1.00000
      8     -23.5410      1.00000
      9     -23.4236      1.00000
     10     -23.3884      1.00000
     11     -23.3418      1.00000
     12     -23.2810      1.00000
     13     -23.2675      1.00000
     14     -23.2515      1.00000
     15     -23.2364      1.00000
     16     -23.2164      1.00000
     17     -23.0404      1.00000
     18     -23.0222      1.00000
     19     -23.0110      1.00000
     20     -23.0006      1.00000
     21     -22.9906      1.00000
     22     -22.9732      1.00000
     23     -22.9582      1.00000
     24     -22.9543      1.00000
     25     -22.9503      1.00000
     26     -22.9378      1.00000
     27     -22.9228      1.00000
     28     -22.9161      1.00000
     29     -22.6411      1.00000
     30     -22.6186      1.00000
     31     -22.5753      1.00000
     32     -22.5394      1.00000
     33     -22.4325      1.00000
     34     -22.3872      1.00000
     35     -22.3638      1.00000
     36     -22.3401      1.00000
     37     -22.3347      1.00000
     38     -22.3302      1.00000
     39     -22.3131      1.00000
     40     -22.3083      1.00000
     41     -22.2970      1.00000
     42     -22.2837      1.00000
     43     -22.2691      1.00000
     44     -22.2463      1.00000
     45     -21.9723      1.00000
     46     -21.9529      1.00000
     47     -21.9097      1.00000
     48     -21.8655      1.00000
     49     -21.8640      1.00000
     50     -21.8525      1.00000
     51     -21.8413      1.00000
     52     -21.8248      1.00000
     53     -21.8180      1.00000
     54     -21.8165      1.00000
     55     -21.8148      1.00000
     56     -21.8129      1.00000
     57     -21.7913      1.00000
     58     -21.7890      1.00000
     59     -21.7885      1.00000
     60     -21.7823      1.00000
     61     -21.7682      1.00000
     62     -21.7562      1.00000
     63     -21.7423      1.00000
     64     -21.7420      1.00000
     65     -21.7394      1.00000
     66     -21.7284      1.00000
     67     -21.6159      1.00000
     68     -21.5774      1.00000
     69     -21.5457      1.00000
     70     -21.4925      1.00000
     71     -21.4718      1.00000
     72     -21.4477      1.00000
     73     -21.4289      1.00000
     74     -21.4066      1.00000
     75     -21.3856      1.00000
     76     -21.3683      1.00000
     77     -21.3631      1.00000
     78     -21.3319      1.00000
     79     -21.3166      1.00000
     80     -21.2826      1.00000
     81     -21.2792      1.00000
     82     -21.2701      1.00000
     83     -21.2516      1.00000
     84     -21.2320      1.00000
     85     -21.1794      1.00000
     86     -21.1681      1.00000
     87     -21.1460      1.00000
     88     -21.1293      1.00000
     89     -21.0978      1.00000
     90     -21.0772      1.00000
     91     -21.0684      1.00000
     92     -21.0600      1.00000
     93     -21.0489      1.00000
     94     -21.0395      1.00000
     95     -21.0145      1.00000
     96     -21.0024      1.00000
     97     -20.9992      1.00000
     98     -20.9841      1.00000
     99     -20.9784      1.00000
    100     -20.9730      1.00000
    101     -20.9690      1.00000
    102     -20.9581      1.00000
    103     -20.9500      1.00000
    104     -20.9475      1.00000
    105     -20.9177      1.00000
    106     -20.9083      1.00000
    107     -20.9065      1.00000
    108     -20.8975      1.00000
    109     -20.8893      1.00000
    110     -20.8805      1.00000
    111     -20.8728      1.00000
    112     -20.8672      1.00000
    113     -20.8661      1.00000
    114     -20.8364      1.00000
    115     -20.8280      1.00000
    116     -20.8157      1.00000
    117     -20.7351      1.00000
    118     -20.7302      1.00000
    119     -20.6854      1.00000
    120     -20.6733      1.00000
    121     -20.6509      1.00000
    122     -20.6471      1.00000
    123     -20.5459      1.00000
    124     -20.5449      1.00000
    125     -20.5101      1.00000
    126     -20.5014      1.00000
    127     -20.4781      1.00000
    128     -20.4727      1.00000
    129     -13.5601      1.00000
    130     -13.5591      1.00000
    131     -13.5504      1.00000
    132     -13.5429      1.00000
    133     -13.5320      1.00000
    134     -13.5307      1.00000
    135     -13.5245      1.00000
    136     -13.5225      1.00000
    137     -13.5133      1.00000
    138     -13.5036      1.00000
    139     -13.5005      1.00000
    140     -13.4963      1.00000
    141     -13.4921      1.00000
    142     -13.4876      1.00000
    143     -13.4845      1.00000
    144     -13.4765      1.00000
    145     -13.4744      1.00000
    146     -13.4653      1.00000
    147     -13.4602      1.00000
    148     -13.4565      1.00000
    149     -13.4507      1.00000
    150     -13.4453      1.00000
    151     -13.4366      1.00000
    152     -13.4346      1.00000
    153     -13.4295      1.00000
    154     -13.4269      1.00000
    155     -13.4254      1.00000
    156     -13.4147      1.00000
    157     -13.4098      1.00000
    158     -13.4057      1.00000
    159     -13.4025      1.00000
    160     -13.3928      1.00000
    161     -13.3868      1.00000
    162     -13.3823      1.00000
    163     -13.3817      1.00000
    164     -13.3790      1.00000
    165     -13.3784      1.00000
    166     -13.3706      1.00000
    167     -13.3688      1.00000
    168     -13.3657      1.00000
    169     -13.3573      1.00000
    170     -13.3512      1.00000
    171     -13.3430      1.00000
    172     -13.3390      1.00000
    173     -13.3287      1.00000
    174     -13.3148      1.00000
    175     -13.3029      1.00000
    176     -13.2934      1.00000
    177     -11.5714      1.00000
    178     -11.4601      1.00000
    179     -11.3773      1.00000
    180     -11.3413      1.00000
    181     -10.9584      1.00000
    182     -10.9427      1.00000
    183     -10.8317      1.00000
    184     -10.8154      1.00000
    185     -10.8086      1.00000
    186     -10.7753      1.00000
    187     -10.7110      1.00000
    188     -10.7005      1.00000
    189     -10.6535      1.00000
    190     -10.5920      1.00000
    191     -10.5458      1.00000
    192     -10.4903      1.00000
    193     -10.1681      1.00000
    194     -10.1184      1.00000
    195     -10.0973      1.00000
    196     -10.0520      1.00000
    197     -10.0341      1.00000
    198      -9.9962      1.00000
    199      -9.9506      1.00000
    200      -9.9069      1.00000
    201      -9.8346      1.00000
    202      -9.8127      1.00000
    203      -9.7708      1.00000
    204      -9.7656      1.00000
    205      -9.2585      1.00000
    206      -9.0579      1.00000
    207      -8.9960      1.00000
    208      -8.9595      1.00000
    209      -8.9161      1.00000
    210      -8.8864      1.00000
    211      -8.8257      1.00000
    212      -8.8201      1.00000
    213      -8.7925      1.00000
    214      -8.7787      1.00000
    215      -8.7624      1.00000
    216      -8.6648      1.00000
    217      -8.6158      1.00000
    218      -8.4774      1.00000
    219      -8.4153      1.00000
    220      -8.3726      1.00000
    221      -8.2178      1.00000
    222      -8.1895      1.00000
    223      -8.1359      1.00000
    224      -8.0836      1.00000
    225      -8.0411      1.00000
    226      -8.0059      1.00000
    227      -7.9874      1.00000
    228      -7.9704      1.00000
    229      -7.9599      1.00000
    230      -7.9109      1.00000
    231      -7.8989      1.00000
    232      -7.8861      1.00000
    233      -7.8563      1.00000
    234      -7.8369      1.00000
    235      -7.8174      1.00000
    236      -7.8106      1.00000
    237      -7.7866      1.00000
    238      -7.7735      1.00000
    239      -7.7220      1.00000
    240      -7.7118      1.00000
    241      -7.6901      1.00000
    242      -7.6822      1.00000
    243      -7.6303      1.00000
    244      -7.5877      1.00000
    245      -7.5575      1.00000
    246      -7.5493      1.00000
    247      -7.5256      1.00000
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    250      -7.4515      1.00000
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    255      -7.3265      1.00000
    256      -7.2667      1.00000
    257      -7.1315      1.00000
    258      -7.0097      1.00000
    259      -6.8726      1.00000
    260      -6.8478      1.00000
    261      -6.8078      1.00000
    262      -6.7901      1.00000
    263      -6.7815      1.00000
    264      -6.7707      1.00000
    265      -6.7606      1.00000
    266      -6.7389      1.00000
    267      -6.7205      1.00000
    268      -6.6967      1.00000
    269      -6.6807      1.00000
    270      -6.6619      1.00000
    271      -6.6512      1.00000
    272      -6.6200      1.00000
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    276      -6.5446      1.00000
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    280      -6.4652      1.00000
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    299      -6.0653      1.00000
    300      -6.0518      1.00000
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    304      -5.9804      1.00000
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    549      -1.9870      1.00000
    550      -1.9239      1.00000
    551      -1.9136      1.00000
    552      -1.9002      1.00000
    553      -1.8931      1.00000
    554      -1.8844      1.00000
    555      -1.8721      1.00000
    556      -1.8435      1.00000
    557      -1.8219      1.00000
    558      -1.7792      1.00000
    559      -1.7624      1.00000
    560      -1.2981      0.50000
    561       3.9706      0.00000
    562       4.0223      0.00000
    563       4.4344      0.00000
    564       4.4675      0.00000
    565       4.5989      0.00000
    566       5.8318      0.00000
    567       7.0574      0.00000
    568       7.1388      0.00000
    569       7.1603      0.00000
    570       7.1858      0.00000
    571       7.2170      0.00000
    572       7.2539      0.00000
    573       7.3158      0.00000
    574       7.3924      0.00000
    575       7.4239      0.00000
    576       7.5367      0.00000
    577       7.5559      0.00000
    578       7.5711      0.00000
    579       7.9472      0.00000
    580       8.2894      0.00000
    581       8.3470      0.00000
    582       8.3928      0.00000
    583       8.3985      0.00000
    584       8.4216      0.00000
    585       8.4445      0.00000
    586       8.4657      0.00000
    587       8.5620      0.00000
    588       8.5753      0.00000
    589       8.6047      0.00000
    590       8.6524      0.00000
    591       8.7021      0.00000
    592       8.7851      0.00000
    593       8.8470      0.00000
    594       8.8668      0.00000
    595       8.8816      0.00000
    596       8.9828      0.00000
    597       9.0115      0.00000
    598       9.0802      0.00000
    599       9.1201      0.00000
    600       9.1252      0.00000
    601       9.1709      0.00000
    602       9.2048      0.00000
    603       9.2374      0.00000
    604       9.2503      0.00000
    605       9.2688      0.00000
    606       9.2718      0.00000
    607       9.2906      0.00000
    608       9.2928      0.00000
    609       9.3331      0.00000
    610       9.3641      0.00000
    611       9.3739      0.00000
    612       9.4019      0.00000
    613       9.4109      0.00000
    614       9.4144      0.00000
    615       9.4184      0.00000
    616       9.4339      0.00000
    617       9.4738      0.00000
    618       9.5006      0.00000
    619       9.5035      0.00000
    620       9.5439      0.00000
    621       9.5859      0.00000
    622       9.6058      0.00000
    623       9.6167      0.00000
    624       9.6419      0.00000
    625       9.6646      0.00000
    626       9.6845      0.00000
    627       9.7047      0.00000
    628       9.7289      0.00000
    629       9.7414      0.00000
    630       9.7594      0.00000
    631       9.7771      0.00000
    632       9.7878      0.00000
    633       9.8008      0.00000
    634       9.8097      0.00000
    635       9.8174      0.00000
    636       9.8231      0.00000
    637       9.8373      0.00000
    638       9.8502      0.00000
    639       9.8753      0.00000
    640       9.8979      0.00000
    641       9.9334      0.00000
    642       9.9407      0.00000
    643       9.9526      0.00000
    644       9.9827      0.00000
    645       9.9931      0.00000
    646      10.0642      0.00000
    647      10.0947      0.00000
    648      10.1060      0.00000
    649      10.1302      0.00000
    650      10.1355      0.00000
    651      10.1829      0.00000
    652      10.2028      0.00000
    653      10.2168      0.00000
    654      10.2397      0.00000
    655      10.2637      0.00000
    656      10.2652      0.00000
    657      10.3196      0.00000
    658      10.3257      0.00000
    659      10.3300      0.00000
    660      10.3400      0.00000
    661      10.3622      0.00000
    662      10.3676      0.00000
    663      10.3878      0.00000
    664      10.3970      0.00000
    665      10.4200      0.00000
    666      10.4335      0.00000
    667      10.5067      0.00000
    668      10.5251      0.00000
    669      10.5399      0.00000
    670      10.5611      0.00000
    671      10.5675      0.00000
    672      10.5719      0.00000
    673      10.5778      0.00000
    674      10.5973      0.00000
    675      10.6113      0.00000
    676      10.6186      0.00000
    677      10.6560      0.00000
    678      10.6785      0.00000
    679      10.6884      0.00000
    680      10.7041      0.00000
    681      10.7129      0.00000
    682      10.7175      0.00000
    683      10.7556      0.00000
    684      10.7707      0.00000
    685      10.8163      0.00000
    686      10.8703      0.00000
    687      10.8958      0.00000
    688      10.8968      0.00000
    689      10.9197      0.00000
    690      10.9442      0.00000
    691      10.9510      0.00000
    692      10.9642      0.00000
    693      10.9689      0.00000
    694      11.0080      0.00000
    695      11.0162      0.00000
    696      11.0307      0.00000
    697      11.0389      0.00000
    698      11.0552      0.00000
    699      11.1307      0.00000
    700      11.1786      0.00000
    701      11.1815      0.00000
    702      11.1987      0.00000
    703      11.2138      0.00000
    704      11.2263      0.00000
    705      11.2415      0.00000
    706      11.2739      0.00000
    707      11.2775      0.00000
    708      11.3137      0.00000
    709      11.3494      0.00000
    710      11.3825      0.00000
    711      11.4044      0.00000
    712      11.4174      0.00000
    713      11.4244      0.00000
    714      11.4331      0.00000
    715      11.4736      0.00000
    716      11.4898      0.00000
    717      11.5122      0.00000
    718      11.5212      0.00000
    719      11.5324      0.00000
    720      11.5382      0.00000
    721      11.5527      0.00000
    722      11.6022      0.00000
    723      11.6073      0.00000
    724      11.6376      0.00000
    725      11.6519      0.00000
    726      11.6613      0.00000
    727      11.6765      0.00000
    728      11.6960      0.00000
    729      11.7525      0.00000
    730      11.7565      0.00000
    731      11.8091      0.00000
    732      11.8182      0.00000
    733      11.8446      0.00000
    734      11.8588      0.00000
    735      11.8612      0.00000
    736      11.8630      0.00000
    737      11.8744      0.00000
    738      11.8783      0.00000
    739      11.9129      0.00000
    740      11.9293      0.00000
    741      11.9407      0.00000
    742      11.9612      0.00000
    743      11.9667      0.00000
    744      11.9736      0.00000
    745      12.0017      0.00000
    746      12.0100      0.00000
    747      12.0193      0.00000
    748      12.0334      0.00000
    749      12.0439      0.00000
    750      12.0470      0.00000
    751      12.0681      0.00000
    752      12.0870      0.00000
    753      12.0958      0.00000
    754      12.1046      0.00000
    755      12.1365      0.00000
    756      12.1437      0.00000
    757      12.1577      0.00000
    758      12.1745      0.00000
    759      12.1817      0.00000
    760      12.2241      0.00000
    761      12.2285      0.00000
    762      12.2369      0.00000
    763      12.2541      0.00000
    764      12.2650      0.00000
    765      12.2847      0.00000
    766      12.3007      0.00000
    767      12.3486      0.00000
    768      12.4071      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.747   0.048  -0.146  -0.759  -0.054   0.135  -0.010   0.002   0.012  -0.007   0.026  -0.005   0.004
  0.048   2.592  -0.013  -0.054  -0.615   0.009  -0.072   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.013   2.514   0.135   0.009  -0.540   0.040  -0.001  -0.018  -0.005  -0.012  -0.025   0.010
 -0.759  -0.054   0.135   0.781   0.061  -0.121   0.013   0.000  -0.009   0.004  -0.023   0.004  -0.003
 -0.054  -0.615   0.009   0.061   0.650  -0.005   0.079   0.004   0.004  -0.023   0.014   0.001   0.006
  0.135   0.009  -0.540  -0.121  -0.005   0.579  -0.045  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.010  -0.072   0.040   0.013   0.079  -0.045   0.231   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.000   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.004  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.004  -0.007   0.010  -0.003   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.889
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.664   1.025   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.697
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.031   0.000   1.700
   65        0.668   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.027   0.000   1.695
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.562   3.643   0.000   5.204
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.698   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.729   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.640   0.000   5.203
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.284
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.562   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.694   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.292
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.777   6.954
--------------------------------------------------
tot        238.815 628.514   6.278 873.607



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.025   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.229   0.000   0.234
  184        0.000  -0.002   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.012
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    160.8842: real time    161.8358
    FORNL :  cpu time      0.8234: real time      0.8271
    STRESS:  cpu time      2.1202: real time      2.1307
    FORCOR:  cpu time      0.2125: real time      0.2135
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.32671-13335.82157-14533.62213   330.31692  -219.84891   892.78524
  Hartree  8696.89201  9748.96863  8666.21356   207.06079  -169.09319   709.32846
  E(xc)   -3261.07450 -3256.99860 -3259.92829    -0.99570    -0.06157     0.28379
  Local  -10021.85443-12233.09475 -9952.67960  -532.52122   393.63283 -1598.51873
  n-local  -530.36336  -581.89250  -550.53535    13.10997     0.14870    -3.25644
  augment   651.94000   657.57274   653.59138    -3.84698     0.20611    -0.84786
  Kinetic 19621.35942 19629.46986 19621.45468   -10.85328     7.23834    -1.42118
  Fock    -3082.92067 -3078.48085 -3082.23794     0.36657    -1.34488     0.93771
  -------------------------------------------------------------------------------------
  Total     -49.12786   -53.05667   -40.52331     2.63706    10.87742    -0.70901
  in kB     -25.97099   -28.04792   -21.42227     1.39406     5.75025    -0.37481
  external pressure =      -25.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.337E+01 -.150E+02 0.318E+02   -.373E+01 0.153E+02 -.312E+02   0.265E+00 -.164E+00 -.457E+00
   0.249E+01 -.602E+01 0.200E+02   -.285E+01 0.577E+01 -.195E+02   0.263E+00 0.184E+00 -.371E+00
   -.325E+01 0.109E+02 0.292E+02   0.329E+01 -.116E+02 -.289E+02   -.283E-02 0.519E+00 -.285E+00
   -.147E+00 -.955E+01 0.302E+02   -.353E+00 0.909E+01 -.297E+02   0.337E+00 0.323E+00 -.389E+00
   0.478E+01 -.652E+01 0.308E+02   -.506E+01 0.632E+01 -.302E+02   0.207E+00 0.155E+00 -.453E+00
   0.480E+01 0.918E+00 0.245E+02   -.510E+01 -.871E+00 -.239E+02   0.224E+00 -.102E-01 -.402E+00
   0.382E+01 -.443E+01 0.279E+02   -.434E+01 0.404E+01 -.274E+02   0.358E+00 0.275E+00 -.373E+00
   0.130E+02 -.129E+02 0.261E+02   -.129E+02 0.121E+02 -.256E+02   -.745E-01 0.525E+00 -.336E+00
   -.175E+00 0.212E+01 -.206E+02   0.416E+00 -.180E+01 0.203E+02   -.180E+00 -.245E+00 0.262E+00
   -.695E+00 0.807E+01 -.280E+02   0.952E+00 -.777E+01 0.275E+02   -.190E+00 -.224E+00 0.339E+00
   -.351E+01 0.797E+01 -.272E+02   0.381E+01 -.792E+01 0.265E+02   -.214E+00 -.478E-01 0.517E+00
   -.340E+01 0.543E+01 -.262E+02   0.372E+01 -.518E+01 0.256E+02   -.233E+00 -.187E+00 0.403E+00
   -.766E+01 0.192E+01 -.224E+02   0.804E+01 -.156E+01 0.220E+02   -.269E+00 -.257E+00 0.329E+00
   -.157E+02 0.149E+02 -.497E+02   0.160E+02 -.144E+02 0.494E+02   -.164E+00 -.336E+00 0.271E+00
   -.385E+01 0.796E+01 -.267E+02   0.419E+01 -.770E+01 0.261E+02   -.250E+00 -.194E+00 0.406E+00
   -.357E+01 -.713E+01 -.321E+02   0.396E+01 0.685E+01 0.313E+02   -.275E+00 0.170E+00 0.533E+00
   -.135E+02 -.479E+01 -.596E+01   0.126E+02 0.443E+01 0.507E+01   0.932E+00 0.396E+00 0.931E+00
   -.115E+02 -.744E+01 -.636E+01   0.108E+02 0.676E+01 0.549E+01   0.745E+00 0.749E+00 0.902E+00
   -.120E+02 -.728E+01 -.606E+01   0.113E+02 0.653E+01 0.527E+01   0.784E+00 0.807E+00 0.816E+00
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   0.126E+02 0.981E+01 -.144E+03   -.176E+02 -.108E+02 0.169E+03   0.401E+01 0.799E+00 -.200E+02
   0.140E+02 0.107E+02 -.149E+03   -.194E+02 -.117E+02 0.174E+03   0.433E+01 0.809E+00 -.202E+02
   0.106E+01 -.154E+02 0.151E+03   0.433E+01 0.166E+02 -.176E+03   -.437E+01 -.953E+00 0.203E+02
   -.864E+01 -.896E+01 0.145E+03   0.134E+02 0.103E+02 -.170E+03   -.385E+01 -.105E+01 0.202E+02
   -.122E+02 -.367E+01 0.149E+03   0.177E+02 0.385E+01 -.174E+03   -.440E+01 -.129E+00 0.203E+02
   -.138E+02 -.840E+01 0.150E+03   0.193E+02 0.882E+01 -.175E+03   -.444E+01 -.340E+00 0.203E+02
   -.255E+02 -.202E+02 0.151E+03   0.295E+02 0.216E+02 -.176E+03   -.319E+01 -.118E+01 0.203E+02
   -.130E+02 -.780E+01 0.144E+03   0.182E+02 0.921E+01 -.169E+03   -.428E+01 -.114E+01 0.203E+02
   -.125E+02 -.624E+01 0.148E+03   0.175E+02 0.660E+01 -.172E+03   -.401E+01 -.294E+00 0.201E+02
   -.129E+02 -.107E+02 0.147E+03   0.181E+02 0.107E+02 -.172E+03   -.422E+01 0.249E-01 0.203E+02
   -.104E+03 0.383E+02 -.535E+01   0.124E+03 -.448E+02 0.886E+01   -.161E+02 0.525E+01 -.283E+01
   -.106E+03 0.405E+02 -.910E+01   0.126E+03 -.471E+02 0.126E+02   -.162E+02 0.536E+01 -.281E+01
   -.665E+02 0.125E+03 0.436E+02   0.872E+02 -.133E+03 -.406E+02   -.169E+02 0.625E+01 -.241E+01
   -.109E+03 0.427E+02 -.566E+01   0.129E+03 -.496E+02 0.927E+01   -.162E+02 0.564E+01 -.291E+01
   -.109E+03 0.416E+02 -.436E+01   0.129E+03 -.481E+02 0.773E+01   -.163E+02 0.529E+01 -.272E+01
   -.108E+03 0.424E+02 -.871E+01   0.128E+03 -.490E+02 0.122E+02   -.163E+02 0.539E+01 -.280E+01
   -.110E+03 0.448E+02 -.484E+01   0.131E+03 -.517E+02 0.823E+01   -.167E+02 0.561E+01 -.273E+01
   -.108E+03 0.435E+02 -.650E+01   0.128E+03 -.494E+02 0.958E+01   -.162E+02 0.475E+01 -.247E+01
   0.116E+03 -.471E+02 0.217E+02   -.137E+03 0.528E+02 -.247E+02   0.171E+02 -.470E+01 0.239E+01
   0.109E+03 -.356E+02 0.398E+01   -.129E+03 0.418E+02 -.762E+01   0.162E+02 -.503E+01 0.294E+01
   0.108E+03 -.394E+02 0.698E+01   -.128E+03 0.460E+02 -.102E+02   0.163E+02 -.541E+01 0.263E+01
   0.108E+03 -.428E+02 0.585E+01   -.128E+03 0.492E+02 -.943E+01   0.163E+02 -.516E+01 0.289E+01
   0.106E+03 -.451E+02 0.903E+01   -.126E+03 0.518E+02 -.125E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.399E+02 0.123E+01   -.125E+03 0.470E+02 -.414E+01   0.160E+02 -.576E+01 0.233E+01
   0.107E+03 -.409E+02 0.593E+01   -.127E+03 0.474E+02 -.929E+01   0.163E+02 -.533E+01 0.271E+01
   0.105E+03 -.466E+02 0.446E+01   -.125E+03 0.533E+02 -.800E+01   0.161E+02 -.543E+01 0.285E+01
   -.677E+02 -.569E+02 0.741E+02   0.818E+02 0.629E+02 -.877E+02   -.114E+02 -.486E+01 0.110E+02
   -.725E+02 -.473E+02 0.733E+02   0.864E+02 0.537E+02 -.867E+02   -.113E+02 -.518E+01 0.109E+02
   -.725E+02 -.349E+02 0.718E+02   0.864E+02 0.422E+02 -.856E+02   -.113E+02 -.590E+01 0.112E+02
   -.742E+02 -.487E+02 0.788E+02   0.876E+02 0.558E+02 -.923E+02   -.108E+02 -.574E+01 0.109E+02
   -.766E+02 -.521E+02 0.739E+02   0.904E+02 0.584E+02 -.870E+02   -.112E+02 -.509E+01 0.107E+02
   -.756E+02 -.456E+02 0.738E+02   0.895E+02 0.520E+02 -.875E+02   -.113E+02 -.517E+01 0.111E+02
   -.735E+02 -.448E+02 0.724E+02   0.873E+02 0.515E+02 -.856E+02   -.112E+02 -.543E+01 0.107E+02
   -.740E+02 -.505E+02 0.774E+02   0.882E+02 0.577E+02 -.907E+02   -.115E+02 -.585E+01 0.108E+02
   0.773E+02 0.456E+02 -.729E+02   -.913E+02 -.523E+02 0.865E+02   0.114E+02 0.542E+01 -.111E+02
   0.888E+02 0.485E+02 -.770E+02   -.102E+03 -.555E+02 0.892E+02   0.110E+02 0.567E+01 -.988E+01
   0.734E+02 0.511E+02 -.724E+02   -.873E+02 -.577E+02 0.859E+02   0.113E+02 0.535E+01 -.109E+02
   0.729E+02 0.494E+02 -.744E+02   -.868E+02 -.562E+02 0.878E+02   0.112E+02 0.550E+01 -.109E+02
   0.724E+02 0.465E+02 -.752E+02   -.860E+02 -.536E+02 0.887E+02   0.109E+02 0.571E+01 -.109E+02
   0.618E+02 0.453E+02 -.811E+02   -.761E+02 -.518E+02 0.952E+02   0.116E+02 0.528E+01 -.114E+02
   0.735E+02 0.478E+02 -.744E+02   -.874E+02 -.542E+02 0.879E+02   0.112E+02 0.514E+01 -.110E+02
   0.741E+02 0.461E+02 -.764E+02   -.880E+02 -.526E+02 0.900E+02   0.112E+02 0.528E+01 -.110E+02
   -.299E+02 -.211E+02 -.140E+02   0.302E+02 0.205E+02 0.147E+02   -.136E+00 0.696E+00 -.356E+00
 -----------------------------------------------------------------------------------------------
   0.340E+00 -.131E+01 0.144E+01   -.206E-12 -.345E-12 0.167E-12   0.126E+00 0.786E+00 -.973E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59869      2.69888      4.97910         0.001385      0.052369      0.003575
      1.61179     -1.00119     11.88113        -0.004004      0.002931      0.007301
      1.83899     10.12790      4.95684         0.036554     -0.035869     -0.012069
     -0.20320      6.49467     11.87162        -0.039159     -0.018710      0.003890
     10.92772      2.64823      4.98567        -0.000993      0.003275      0.008096
      8.94808     -0.97867     11.85729         0.003014      0.029116     -0.006197
      9.11426     10.13714      4.98749        -0.027556     -0.014433      0.004623
      7.17629      6.48186     11.83873         0.054851     -0.041534      0.001990
     -0.06450      1.23106      1.90848        -0.002631     -0.002446      0.024788
     -2.03740     -2.43620      8.79592        -0.000933      0.003988      0.003434
     -1.87189      8.71233      1.87862         0.006151     -0.016058     -0.008538
     -3.84968      5.08751      8.78231         0.000570     -0.004402     -0.005811
      7.26885      1.22613      1.91615         0.008179      0.004282      0.007981
      5.29378     -2.41042      8.80788         0.004112      0.009265      0.027964
      5.46878      8.73605      1.89360         0.001059     -0.005279     -0.002496
      3.47729      5.04568      8.77012         0.012423     -0.049443     -0.015164
      1.85676     -5.25236     12.34005        -0.012592     -0.000968      0.006203
      2.03396      5.94765      5.46927         0.000151      0.005014     -0.000658
      0.05468      2.29466     12.33863        -0.000849     -0.000786      0.001102
     11.18939     -1.59478      5.45818        -0.006119      0.000844      0.000258
      9.20309     -5.20153     12.34929         0.009520      0.010912     -0.003581
      9.36108      5.93473      5.46115         0.001119      0.000550      0.001912
      7.38124      2.28207     12.34213         0.000446      0.000643      0.000645
     -0.29733      5.45177      1.41974         0.003337     -0.001108     -0.002430
     -2.27982      1.81296      8.29764        -0.000681     -0.000649      0.001610
     -2.12407     12.95911      1.39034        -0.006900     -0.003740     -0.005756
     -4.09206      9.29867      8.30106         0.002216      0.005145     -0.002801
      7.02029      5.44454      1.42714         0.001890     -0.000756     -0.000776
      5.04250      1.78597      8.30487         0.002030     -0.004752     -0.004210
      5.22728     12.96436      1.41940         0.001096      0.001750      0.001971
      3.23446      9.35559      8.26540         0.015108      0.011243      0.002999
      3.82976      5.40486      1.16807        -0.014190     -0.008192      0.006145
      1.84008      1.76489      8.06369         0.007668     -0.009874     -0.008303
      2.03151     12.90139      1.17119        -0.013120     -0.013063     -0.002824
      0.02788      9.28708      8.03429         0.008576      0.005218      0.011933
     11.15721      5.39633      1.17218         0.011929      0.004960     -0.007405
      9.18550      1.74622      8.06243        -0.015111     -0.009829     -0.000647
      9.34678     12.91500      1.16475         0.002865      0.007032      0.002702
      7.36968      9.24411      8.06016        -0.016245     -0.000021      0.010209
     -0.28568     -1.50922      5.71928        -0.001186     -0.006299     -0.005537
     -2.26947     -5.16836     12.56575         0.003479     -0.000558      0.005880
     -2.09765      5.98428      5.70544         0.009972      0.005532     -0.006672
     -4.07397      2.33840     12.58291        -0.025159      0.001543      0.004036
      7.11651     -1.53120      5.71392        -0.016963     -0.004171      0.004001
      5.03631     -5.17141     12.59938         0.003368      0.001792     -0.004183
      5.22787      5.98555      5.71403         0.003997      0.002752     -0.003054
      3.24839      2.33861     12.58324         0.014789      0.000928     -0.003365
      3.77514      2.43305      1.05271        -0.026305     -0.003017      0.015384
      1.74639     -1.21936      8.03108         0.012666     -0.003162     -0.019729
      1.97558      9.92698      1.07450        -0.011563     -0.010871      0.004954
     -0.01948      6.29867      7.95541         0.005002     -0.004036      0.000772
     11.09776      2.40300      1.08386        -0.001111     -0.011864     -0.005869
      9.17023     -1.23387      7.96651        -0.006490      0.003095      0.011783
      9.30172      9.92679      1.07450         0.013902      0.002996     -0.003844
      7.31503      6.26817      7.95635        -0.009484      0.000396      0.000754
     -0.23128      1.46654      5.80830         0.015249      0.008464     -0.015162
     -2.22371     -2.18562     12.67725        -0.002806     -0.008741      0.003226
     -2.05463      8.96186      5.80298         0.011633      0.015000     -0.004675
     -4.02408      5.31600     12.67965        -0.020348     -0.003216      0.003164
      7.08936      1.45184      5.81679        -0.003537      0.001947      0.001648
      5.09963     -2.19477     12.69105         0.015695      0.000315     -0.009700
      5.29483      8.97013      5.79924        -0.004716     -0.003958     -0.002438
      3.29513      5.31547     12.68373         0.009985      0.016514     -0.012627
      3.62480     -0.19262      2.67133        -0.014381     -0.002930      0.008988
      1.63281     -3.85228      9.63276        -0.001559      0.004801     -0.001862
      1.83196      7.32038      2.74338        -0.005513      0.003518      0.001498
     -0.15355      3.69411      9.62390         0.009212      0.001570     -0.009059
     10.95688     -0.20595      2.74598         0.023667      0.000041      0.006274
      8.98217     -3.84756      9.60734        -0.010169      0.012073     -0.009712
      9.15560      7.31601      2.74391         0.015915      0.004729      0.003278
      7.17356      3.65773      9.62588         0.008183      0.010921     -0.004715
     -0.09179      4.07118      4.13775        -0.002606      0.005621     -0.006876
     -2.07541      0.42469     11.01112        -0.021814     -0.011137      0.004044
     -1.95439     11.56203      4.10909         0.003053      0.015945     -0.005142
     -3.87900      7.92626     11.01472        -0.008987     -0.003560     -0.002793
      7.22547      4.06264      4.14525        -0.002231     -0.002570      0.002203
      5.24827      0.41279     11.02241         0.004604     -0.003884      0.011213
      5.48461     11.57393      4.12486        -0.006865     -0.007519      0.004128
      3.40489      7.92957     11.02554        -0.002695      0.015693      0.006001
     -1.79748     -1.97888      5.84173        -0.005278      0.006285      0.004411
     -3.79758     -5.62246     12.70188        -0.003053     -0.000479     -0.000182
     -3.62256      5.54203      5.84211        -0.002369      0.003827      0.001021
     -5.60074      1.89639     12.72092         0.010317      0.001575     -0.002774
      5.59897     -2.02755      5.87078         0.018074      0.013494      0.005139
      3.52280     -5.64143     12.72721        -0.019661      0.006677      0.013195
      3.69937      5.54813      5.85643        -0.001679     -0.002392     -0.003691
      1.72216      1.90102     12.71867        -0.007977     -0.003796      0.001210
      5.35643      5.84306      1.03428         0.005587     -0.002990      0.002425
      3.37411      2.17581      7.92577        -0.001202      0.006849      0.000606
      3.55554     13.34659      1.04631         0.003149     -0.000067     -0.003804
      1.56439      9.70853      7.90414         0.002132     -0.006172      0.011799
     12.68408      5.83667      1.03662        -0.007793      0.004167     -0.005404
     10.70429      2.20696      7.91196         0.014357      0.002839      0.000496
     10.86981     13.36673      1.01548        -0.002318     -0.001579     -0.007577
      8.89223      9.69220      7.92671         0.006677     -0.001859     -0.002683
      3.89407      1.36759      2.28132        -0.008877     -0.007617      0.013650
      1.83745     -2.26189      9.26244        -0.001403     -0.014188      0.013777
      2.09788      8.88621      2.31551         0.004518     -0.001718     -0.004951
      0.09998      5.26718      9.20625         0.004669     -0.007407     -0.001864
     11.22527      1.36184      2.31908        -0.002721      0.000595      0.002365
      9.27682     -2.28903      9.20019         0.008506      0.014348     -0.004617
      9.41901      8.88319      2.31382        -0.000307     -0.006976      0.002682
      7.44128      5.22180      9.19211        -0.002854     -0.012646      0.004583
     -0.34577      2.50304      4.56406        -0.001718      0.001576      0.007613
     -2.34418     -1.14155     11.44023         0.005808      0.008752     -0.003892
     -2.19386     10.01148      4.55828         0.010070      0.000653      0.012126
     -4.16205      6.36752     11.45143         0.004115      0.000590     -0.012779
      6.96394      2.49598      4.57885        -0.000540      0.002889     -0.003700
      4.97553     -1.15193     11.45306        -0.002642      0.005056     -0.001698
      5.18915     10.01611      4.56154        -0.001079      0.001382     -0.006463
      3.18357      6.37309     11.43812        -0.006591     -0.008805      0.015520
      5.03824      2.34194      0.10431         0.016734     -0.017985     -0.006613
      3.05334     -1.33190      7.11566        -0.016715     -0.011197      0.017977
      3.23514      9.86165      0.11305         0.010264     -0.001365     -0.010633
      1.24766      6.22232      7.00165         0.010418      0.002040      0.003048
     12.35018      2.29344      0.10263        -0.016085     -0.020637     -0.000597
     10.41924     -1.33273      6.99719         0.004359      0.003199     -0.011878
     10.56313      9.84488      0.11558        -0.005746      0.000828      0.008568
      8.56950      6.20068      6.98981         0.005664     -0.001676     -0.006054
     -1.48996      1.54407      6.76768        -0.008954      0.005641      0.012514
     -3.48171     -2.11595     13.64337        -0.003639     -0.004248     -0.003731
     -3.30914      9.04083      6.76588         0.004572      0.012904      0.001999
     -5.28731      5.38457     13.63871         0.010778      0.001075     -0.024036
      5.82072      1.51250      6.76943        -0.000534     -0.001540     -0.005550
      3.84700     -2.12717     13.65886        -0.015148      0.004974      0.013393
      4.02622      9.06535      6.75348        -0.000048     -0.002805     -0.005397
      2.03328      5.41691     13.63394        -0.014358     -0.004233      0.009026
      4.85970     -1.08313      2.12373         0.000149     -0.006783     -0.010068
      2.87843     -4.67193      8.96641         0.009137     -0.008377     -0.000056
      3.05695      6.44920      2.11573         0.009518     -0.014036     -0.000597
      1.08464      2.84318      8.98597        -0.002556     -0.000357      0.007903
     12.18293     -1.07374      2.11379        -0.005716      0.001948      0.005428
     10.19469     -4.74876      9.01176         0.006650     -0.012241     -0.017153
     10.38319      6.44145      2.11797        -0.001030     -0.005625      0.002675
      8.40193      2.77969      9.01321        -0.001864      0.003439      0.002522
     -1.32407      4.93554      4.76159        -0.004356      0.015148     -0.004232
     -3.30640      1.29109     11.63566         0.012456     -0.015762     -0.009950
     -3.09628     12.48562      4.77540        -0.016318      0.013434     -0.005390
     -5.10178      8.81797     11.62445         0.005943     -0.009643     -0.002595
      5.99468      4.93172      4.77051        -0.000174     -0.003740     -0.002675
      4.02266      1.29250     11.63801        -0.009030      0.008694      0.000726
      4.28488     12.47931      4.75360        -0.009761     -0.003709     -0.001031
      2.21424      8.81392     11.64768        -0.023021      0.002573      0.009924
      3.69165     -0.20370      4.29695        -0.002812     -0.005786     -0.006923
      1.74076     -3.92500     11.22387        -0.006675     -0.000314      0.012961
      1.92005      7.27743      4.34267         0.000795      0.000697      0.002991
     -0.06233      3.63379     11.22115         0.002379     -0.005598      0.007229
     11.04709     -0.25998      4.34238        -0.003957      0.000705      0.001301
      9.03269     -3.91100     11.20953         0.005762      0.007848      0.000449
      9.24533      7.27030      4.34179        -0.002295     -0.002219     -0.001887
      7.25186      3.61832     11.22475        -0.000652      0.000336      0.002544
     -0.17491      4.11558      2.53848         0.002544      0.000549     -0.001606
     -2.15686      0.47548      9.41331         0.002008      0.001865     -0.002539
     -2.01848     11.63097      2.52153        -0.007648     -0.000442     -0.009544
     -3.95833      7.96448      9.41705         0.001249      0.002196     -0.002548
      7.13418      4.10778      2.54679         0.001843     -0.000040     -0.004553
      5.16645      0.45185      9.42341        -0.001863      0.001485     -0.013162
      5.38486     11.62493      2.52857        -0.007912      0.004117     -0.005828
      3.39189      8.02572      9.42602         0.022772      0.022722      0.009707
      3.66930      3.89366      1.75236         0.002619     -0.011163      0.005962
      1.65070      0.26575      8.67398         0.007790      0.004726     -0.005401
      1.86089     11.39977      1.76450         0.001690      0.013429     -0.005216
     -0.13538      7.78202      8.62322         0.001641     -0.001409      0.007579
     11.00932      3.88003      1.74847         0.011294      0.002505     -0.008175
      9.06280      0.23442      8.65197        -0.004411      0.006482     -0.001870
      9.19927     11.40687      1.74727        -0.003077     -0.000305     -0.001491
      7.20353      7.73858      8.64991        -0.000503      0.005222     -0.003468
     -0.11944     -0.00931      5.12603        -0.004817      0.011119      0.002253
     -2.12625     -3.65871     11.98512         0.005954     -0.003875      0.001289
     -1.93685      7.49478      5.11765         0.004119      0.012521      0.003235
     -3.90904      3.84659     11.99686         0.003449     -0.001896     -0.002836
      7.20092     -0.02170      5.12773         0.009606      0.003346     -0.003903
      5.20352     -3.67215     12.00630        -0.003250     -0.000092      0.009411
      5.38723      7.49388      5.12743         0.002862     -0.005767     -0.004658
      3.40459      3.85099     11.99497        -0.003210     -0.004152      0.000072
      1.31259      4.54028      4.73310         0.004490      0.009566      0.002850
     -0.66968      0.88874     11.60425         0.014304      0.008946      0.008467
     -0.49668     11.98942      4.68720        -0.007737      0.011138     -0.009092
     -2.46998      8.37637     11.61259         0.003328     -0.002108      0.000577
      8.63465      4.52800      4.72851         0.005445      0.003463      0.001931
      6.65852      0.87226     11.61001        -0.007164      0.001979     -0.007380
      6.89722     12.02070      4.71535        -0.001506      0.000683      0.004116
      4.84401      8.40978     11.58733        -0.012434      0.010263      0.011866
      2.21367     -0.67367      2.12711         0.001176     -0.003546     -0.005464
      0.23577     -4.33301      9.03535         0.001956      0.003025      0.004842
      0.42179      6.85798      2.15781        -0.000146     -0.001610     -0.001461
     -1.55573      3.22093      9.03089        -0.001655     -0.004507      0.000171
      9.54820     -0.66238      2.15358        -0.019044     -0.008348     -0.007866
      7.56555     -4.29512      9.01988         0.005763      0.030525     -0.016267
      7.74665      6.85116      2.15934        -0.008495     -0.007929     -0.006792
      5.76606      3.19564      9.03256        -0.004297     -0.006749     -0.003921
      1.17050      1.76442      6.57868         0.000319      0.007213     -0.000972
     -0.82285     -1.88372     13.44623         0.002580     -0.003983      0.011116
     -0.65323      9.30870      6.55307         0.012107     -0.001596      0.004145
     -2.63011      5.63595     13.45649         0.013785     -0.000988      0.003868
      8.48610      1.75321      6.58970         0.001063      0.001485      0.004105
      6.50512     -1.89262     13.45139        -0.004869      0.005191     -0.002961
      6.68468      9.27285      6.58355         0.004250     -0.002281     -0.002791
      4.69234      5.64666     13.44237        -0.014821     -0.001167     -0.007894
      2.37530      2.11525      0.28994         0.007304     -0.003103      0.004563
      0.39234     -1.53410      7.19865        -0.005119      0.003283     -0.001463
      0.57614      9.61991      0.30569         0.006014     -0.002756      0.003464
     -1.41177      5.97482      7.18293         0.012478      0.002451      0.000254
      9.70329      2.09267      0.30943        -0.015435      0.002447      0.013017
      7.77522     -1.54264      7.19619        -0.005346      0.004434     -0.007470
      7.90168      9.62645      0.30325        -0.005274     -0.003176     -0.008035
      5.91066      5.96441      7.19336         0.001096     -0.003887     -0.001380
      3.85293     -1.57983      5.49122        -0.003967     -0.001290     -0.001405
 -----------------------------------------------------------------------------------
    total drift:                               -0.033173     -0.003591      0.003161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18094546 eV

  energy  without entropy=    -2095.15273598  energy(sigma->0) =    -2095.16684072

 d Force = 0.1187252E-02[ 0.865E-03, 0.151E-02]  d Energy = 0.1193427E-02-0.617E-05
 d Force =-0.2970254E+00[-0.301E+00,-0.294E+00]  d Ewald  =-0.2970267E+00 0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9393: real time      2.9514


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.264E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2028
 eigenvalue spectrum of G is  3.3840  0.2120  0.0125


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0414
    FEWALD:  cpu time      0.0128: real time      0.0132
    ORTHCH:  cpu time      0.7338: real time      0.7380
    POTLOK:  cpu time      2.9394: real time      2.9513
    EDDIAG:  cpu time     83.5852: real time     84.0530
    CHARGE:  cpu time      0.2571: real time      0.2581
 writing wavefunctions
     LOOP+:  cpu time   2139.2870: real time   2158.7422


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2464
    SETDIJ:  cpu time      2.6943: real time      2.7075
    TRIAL :  cpu time     85.4414: real time     85.9110
    CORREC:  cpu time     86.7465: real time     87.2170
    CHARGE:  cpu time      0.2576: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.3994: real time    176.3557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7783682E-02  (-0.6974944E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9841993 magnetization       3.5736561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.98859570
  -exchange      EXHF   =      4799.94378217
  -V(xc)+E(xc)   XCENC  =      1966.99525688
  PAW double counting   =    318886.00586517  -318008.47697907
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.10846179
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17316116 eV

  energy without entropy =    -2095.14495168  energy(sigma->0) =    -2095.15905642
  exchange ACFDT corr.  =        -0.61154567  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2475: real time      0.2487
    SETDIJ:  cpu time      2.6919: real time      2.7036
    TRIAL :  cpu time     85.8086: real time     86.2684
    CORREC:  cpu time     86.7635: real time     87.2335
    CHARGE:  cpu time      0.2655: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    175.7873: real time    176.7348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6993144E-02  (-0.1317766E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9846091 magnetization       3.5736596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.75243367
  -exchange      EXHF   =      4799.93258598
  -V(xc)+E(xc)   XCENC  =      1966.98987609
  PAW double counting   =    318869.55080656  -317992.02236690
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.33459354
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18015430 eV

  energy without entropy =    -2095.15194482  energy(sigma->0) =    -2095.16604956
  exchange ACFDT corr.  =        -0.61179991  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2463
    SETDIJ:  cpu time      2.6913: real time      2.7035
    TRIAL :  cpu time     87.7028: real time     88.1925
    CORREC:  cpu time     86.7364: real time     87.2457
    CHARGE:  cpu time      0.2600: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    177.6461: real time    178.6624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318580E-02  (-0.2001379E-03)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845547 magnetization       3.5736202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.86795356
  -exchange      EXHF   =      4799.94115779
  -V(xc)+E(xc)   XCENC  =      1966.99425318
  PAW double counting   =    318880.00584154  -318002.47858025
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23216275
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18147288 eV

  energy without entropy =    -2095.15326340  energy(sigma->0) =    -2095.16736814
  exchange ACFDT corr.  =        -0.61171284  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.6944: real time      2.7064
    TRIAL :  cpu time     85.6461: real time     86.1237
    CORREC:  cpu time     86.6837: real time     87.1766
    CHARGE:  cpu time      0.2533: real time      0.2545
    --------------------------------------------
      LOOP:  cpu time    175.5352: real time    176.5222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1999452E-03  (-0.4771163E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9844955 magnetization       3.5735986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.86413653
  -exchange      EXHF   =      4799.93929451
  -V(xc)+E(xc)   XCENC  =      1966.99351777
  PAW double counting   =    318881.83420586  -318004.30735052
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23317509
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18167282 eV

  energy without entropy =    -2095.15346335  energy(sigma->0) =    -2095.16756809
  exchange ACFDT corr.  =        -0.61166161  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2468
    SETDIJ:  cpu time      2.6899: real time      2.7015
    TRIAL :  cpu time     88.3836: real time     88.8900
    CORREC:  cpu time     86.5936: real time     87.1300
    CHARGE:  cpu time      0.2576: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    178.1712: real time    179.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4763512E-04  (-0.1200670E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845102 magnetization       3.5735890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.85799057
  -exchange      EXHF   =      4799.93824986
  -V(xc)+E(xc)   XCENC  =      1966.99308753
  PAW double counting   =    318879.66300766  -318002.13608548
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23796064
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18172046 eV

  energy without entropy =    -2095.15351098  energy(sigma->0) =    -2095.16761572
  exchange ACFDT corr.  =        -0.61163738  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2464
    SETDIJ:  cpu time      2.6966: real time      2.7082
    TRIAL :  cpu time     91.7421: real time     92.2851
    CORREC:  cpu time     86.4633: real time     86.9663
    CHARGE:  cpu time      0.2607: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    181.4084: real time    182.4813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194798E-04  (-0.4068363E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845287 magnetization       3.5735821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.85976736
  -exchange      EXHF   =      4799.93833077
  -V(xc)+E(xc)   XCENC  =      1966.99316676
  PAW double counting   =    318877.44048499  -317999.91349905
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23641970
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18173241 eV

  energy without entropy =    -2095.15352293  energy(sigma->0) =    -2095.16762767
  exchange ACFDT corr.  =        -0.61161668  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2465: real time      0.2479
    SETDIJ:  cpu time      2.6971: real time      2.7097
    TRIAL :  cpu time     88.6652: real time     89.1471
    CORREC:  cpu time     86.4799: real time     86.9340
    CHARGE:  cpu time      0.2546: real time      0.2556
    --------------------------------------------
      LOOP:  cpu time    178.3542: real time    179.3074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4042317E-05  (-0.1724618E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845273 magnetization       3.5735765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.86300101
  -exchange      EXHF   =      4799.93848361
  -V(xc)+E(xc)   XCENC  =      1966.99328002
  PAW double counting   =    318876.57351002  -317999.04654598
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23343429
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18173645 eV

  energy without entropy =    -2095.15352697  energy(sigma->0) =    -2095.16763171
  exchange ACFDT corr.  =        -0.61159914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2467
    SETDIJ:  cpu time      2.6938: real time      2.7047
    TRIAL :  cpu time     85.5741: real time     86.0421
    CORREC:  cpu time     86.5998: real time     87.0815
    CHARGE:  cpu time      0.2594: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time    175.3837: real time    176.3494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1724589E-05  (-0.8676330E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845178 magnetization       3.5735710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.86439866
  -exchange      EXHF   =      4799.93845005
  -V(xc)+E(xc)   XCENC  =      1966.99329820
  PAW double counting   =    318876.77351126  -317999.24651629
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23205391
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18173817 eV

  energy without entropy =    -2095.15352870  energy(sigma->0) =    -2095.16763344
  exchange ACFDT corr.  =        -0.61158654  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2468: real time      0.2481
    SETDIJ:  cpu time      2.6947: real time      2.7068
    TRIAL :  cpu time     94.2672: real time     94.8041
    CORREC:  cpu time     86.5264: real time     87.0183
    EDDIAG:  cpu time     83.1068: real time     83.5560
    CHARGE:  cpu time      0.2922: real time      0.2934
    --------------------------------------------
      LOOP:  cpu time    267.1351: real time    268.6401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8695934E-06  (-0.3732526E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9845144 magnetization       3.5735672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.29353844
  -Hartree energ DENC   =    -27111.86397017
  -exchange      EXHF   =      4799.93825588
  -V(xc)+E(xc)   XCENC  =      1966.99325114
  PAW double counting   =    318877.25714130  -317999.73009242
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23233808
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18173904 eV

  energy without entropy =    -2095.15352957  energy(sigma->0) =    -2095.16763430
  exchange ACFDT corr.  =        -0.61157851  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9281


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2722       2  -5.0950       3  -5.2808       4  -5.1735       5  -5.1232
       6  -5.1753       7  -5.1378       8  -5.2834       9  -5.2550      10  -5.1542
      11  -5.1709      12  -5.0893      13  -5.1998      14  -5.2222      15  -5.1044
      16  -5.2710      17 -70.7276      18 -70.7412      19 -70.6940      20 -70.7348
      21 -71.2168      22 -70.6854      23 -70.7054      24 -70.7306      25 -70.6871
      26 -70.8882      27 -70.7371      28 -70.6999      29 -70.7332      30 -70.7788
      31 -71.0874      32 -81.9778      33 -82.0267      34 -82.0769      35 -82.1020
      36 -82.0052      37 -81.9648      38 -82.0346      39 -82.0170      40 -82.0985
      41 -82.0881      42 -81.9698      43 -81.9445      44 -82.0714      45 -82.1610
      46 -81.9821      47 -81.9784      48 -82.0656      49 -82.1415      50 -81.9595
      51 -81.9918      52 -82.1484      53 -81.9999      54 -81.9563      55 -81.9583
      56 -81.9782      57 -81.9791      58 -82.0960      59 -82.0027      60 -81.9959
      61 -81.9873      62 -82.0365      63 -82.1362      64 -82.0292      65 -81.6620
      66 -81.6200      67 -81.6180      68 -81.6607      69 -81.8303      70 -81.6019
      71 -81.6159      72 -81.6241      73 -81.5693      74 -82.0734      75 -81.6508
      76 -81.6095      77 -81.6216      78 -81.6596      79 -82.3009      80 -63.4625
      81 -63.6437      82 -63.3728      83 -63.3854      84 -63.8306      85 -63.5262
      86 -63.4209      87 -63.3756      88 -63.3886      89 -63.4404      90 -63.4723
      91 -63.6150      92 -63.4182      93 -63.3706      94 -63.5031      95 -63.4261
      96 -64.5193      97 -64.3359      98 -64.2318      99 -64.2361     100 -64.3154
     101 -64.3663     102 -64.2131     103 -64.2305     104 -64.2385     105 -64.2062
     106 -64.5740     107 -64.2614     108 -64.2350     109 -64.2450     110 -64.2857
     111 -64.6811     112 -63.3854     113 -63.8823     114 -63.2918     115 -63.3442
     116 -63.7287     117 -63.3485     118 -63.2952     119 -63.2914     120 -63.3048
     121 -63.3294     122 -63.3834     123 -63.3986     124 -63.3474     125 -63.3057
     126 -63.4790     127 -63.4119     128 -64.3891     129 -64.2059     130 -64.1158
     131 -64.1455     132 -64.1638     133 -64.2411     134 -64.1214     135 -64.1048
     136 -64.1093     137 -64.0728     138 -64.4414     139 -64.1860     140 -64.1171
     141 -64.1161     142 -64.2062     143 -64.5836     144 -64.3087     145 -63.1071
     146 -63.1016     147 -63.0777     148 -63.1165     149 -63.4661     150 -63.0559
     151 -63.0860     152 -63.1025     153 -63.0381     154 -63.4171     155 -63.1017
     156 -63.0709     157 -63.0968     158 -63.1251     159 -64.1265     160 -64.1753
     161 -64.2651     162 -64.1708     163 -64.1831     164 -64.2272     165 -64.1437
     166 -64.1434     167 -64.1530     168 -64.2007     169 -64.1752     170 -64.1652
     171 -64.1191     172 -64.2129     173 -64.2232     174 -64.1457     175 -64.2011
     176 -63.0929     177 -63.0289     178 -64.3734     179 -63.1202     180 -63.0518
     181 -63.0733     182 -63.1125     183 -64.5917     184 -63.4047     185 -63.1132
     186 -63.0797     187 -63.0539     188 -63.1148     189 -63.3636     190 -63.0460
     191 -63.0882     192 -64.2388     193 -64.2105     194 -64.3171     195 -64.2789
     196 -64.2137     197 -64.2177     198 -64.2558     199 -64.3196     200 -64.3091
     201 -64.3806     202 -64.1837     203 -64.2010     204 -64.3788     205 -64.2852
     206 -64.1920     207 -64.2047     208 -42.7241



 E-fermi :  -1.2981     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2614053650

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8267      1.00000
      2     -23.7576      1.00000
      3     -23.7153      1.00000
      4     -23.6932      1.00000
      5     -23.5997      1.00000
      6     -23.5902      1.00000
      7     -23.5502      1.00000
      8     -23.5461      1.00000
      9     -23.4741      1.00000
     10     -23.3798      1.00000
     11     -23.3377      1.00000
     12     -23.2856      1.00000
     13     -23.2741      1.00000
     14     -23.2560      1.00000
     15     -23.2416      1.00000
     16     -23.2214      1.00000
     17     -23.0502      1.00000
     18     -23.0285      1.00000
     19     -23.0191      1.00000
     20     -22.9956      1.00000
     21     -22.9909      1.00000
     22     -22.9792      1.00000
     23     -22.9654      1.00000
     24     -22.9554      1.00000
     25     -22.9518      1.00000
     26     -22.9423      1.00000
     27     -22.9267      1.00000
     28     -22.9226      1.00000
     29     -22.7056      1.00000
     30     -22.6225      1.00000
     31     -22.5756      1.00000
     32     -22.5459      1.00000
     33     -22.4502      1.00000
     34     -22.4019      1.00000
     35     -22.3754      1.00000
     36     -22.3442      1.00000
     37     -22.3391      1.00000
     38     -22.3350      1.00000
     39     -22.3170      1.00000
     40     -22.3104      1.00000
     41     -22.2951      1.00000
     42     -22.2866      1.00000
     43     -22.2703      1.00000
     44     -22.2567      1.00000
     45     -22.1450      1.00000
     46     -21.9818      1.00000
     47     -21.9453      1.00000
     48     -21.9036      1.00000
     49     -21.8635      1.00000
     50     -21.8583      1.00000
     51     -21.8555      1.00000
     52     -21.8439      1.00000
     53     -21.8240      1.00000
     54     -21.8191      1.00000
     55     -21.8178      1.00000
     56     -21.8136      1.00000
     57     -21.8120      1.00000
     58     -21.7924      1.00000
     59     -21.7905      1.00000
     60     -21.7893      1.00000
     61     -21.7859      1.00000
     62     -21.7731      1.00000
     63     -21.7654      1.00000
     64     -21.7547      1.00000
     65     -21.7439      1.00000
     66     -21.7419      1.00000
     67     -21.7300      1.00000
     68     -21.6024      1.00000
     69     -21.5861      1.00000
     70     -21.5276      1.00000
     71     -21.4971      1.00000
     72     -21.4827      1.00000
     73     -21.4531      1.00000
     74     -21.4402      1.00000
     75     -21.4108      1.00000
     76     -21.4045      1.00000
     77     -21.3839      1.00000
     78     -21.3764      1.00000
     79     -21.3604      1.00000
     80     -21.3543      1.00000
     81     -21.3269      1.00000
     82     -21.3167      1.00000
     83     -21.2866      1.00000
     84     -21.2813      1.00000
     85     -21.2775      1.00000
     86     -21.2614      1.00000
     87     -21.2456      1.00000
     88     -21.1534      1.00000
     89     -21.1436      1.00000
     90     -21.0875      1.00000
     91     -21.0778      1.00000
     92     -21.0651      1.00000
     93     -21.0512      1.00000
     94     -21.0421      1.00000
     95     -21.0310      1.00000
     96     -21.0109      1.00000
     97     -20.9996      1.00000
     98     -20.9890      1.00000
     99     -20.9812      1.00000
    100     -20.9740      1.00000
    101     -20.9685      1.00000
    102     -20.9628      1.00000
    103     -20.9542      1.00000
    104     -20.9505      1.00000
    105     -20.9333      1.00000
    106     -20.9090      1.00000
    107     -20.9068      1.00000
    108     -20.9034      1.00000
    109     -20.8916      1.00000
    110     -20.8883      1.00000
    111     -20.8769      1.00000
    112     -20.8722      1.00000
    113     -20.8680      1.00000
    114     -20.8638      1.00000
    115     -20.8282      1.00000
    116     -20.8156      1.00000
    117     -20.7318      1.00000
    118     -20.7271      1.00000
    119     -20.6872      1.00000
    120     -20.6787      1.00000
    121     -20.6480      1.00000
    122     -20.6427      1.00000
    123     -20.5427      1.00000
    124     -20.5421      1.00000
    125     -20.5123      1.00000
    126     -20.5069      1.00000
    127     -20.4754      1.00000
    128     -20.4677      1.00000
    129     -13.5637      1.00000
    130     -13.5583      1.00000
    131     -13.5511      1.00000
    132     -13.5435      1.00000
    133     -13.5337      1.00000
    134     -13.5314      1.00000
    135     -13.5279      1.00000
    136     -13.5232      1.00000
    137     -13.5137      1.00000
    138     -13.5049      1.00000
    139     -13.5034      1.00000
    140     -13.4960      1.00000
    141     -13.4958      1.00000
    142     -13.4854      1.00000
    143     -13.4816      1.00000
    144     -13.4767      1.00000
    145     -13.4758      1.00000
    146     -13.4606      1.00000
    147     -13.4596      1.00000
    148     -13.4549      1.00000
    149     -13.4546      1.00000
    150     -13.4492      1.00000
    151     -13.4364      1.00000
    152     -13.4309      1.00000
    153     -13.4299      1.00000
    154     -13.4295      1.00000
    155     -13.4259      1.00000
    156     -13.4188      1.00000
    157     -13.4095      1.00000
    158     -13.4016      1.00000
    159     -13.3998      1.00000
    160     -13.3921      1.00000
    161     -13.3862      1.00000
    162     -13.3837      1.00000
    163     -13.3779      1.00000
    164     -13.3773      1.00000
    165     -13.3759      1.00000
    166     -13.3744      1.00000
    167     -13.3687      1.00000
    168     -13.3627      1.00000
    169     -13.3568      1.00000
    170     -13.3484      1.00000
    171     -13.3430      1.00000
    172     -13.3383      1.00000
    173     -13.3275      1.00000
    174     -13.3115      1.00000
    175     -13.2999      1.00000
    176     -13.2933      1.00000
    177     -11.5787      1.00000
    178     -11.4728      1.00000
    179     -11.3952      1.00000
    180     -11.3707      1.00000
    181     -10.9652      1.00000
    182     -10.9561      1.00000
    183     -10.8620      1.00000
    184     -10.8428      1.00000
    185     -10.8214      1.00000
    186     -10.8070      1.00000
    187     -10.7506      1.00000
    188     -10.7200      1.00000
    189     -10.6762      1.00000
    190     -10.6053      1.00000
    191     -10.5671      1.00000
    192     -10.5209      1.00000
    193     -10.2164      1.00000
    194     -10.1559      1.00000
    195     -10.1279      1.00000
    196     -10.0977      1.00000
    197     -10.0414      1.00000
    198     -10.0027      1.00000
    199      -9.9679      1.00000
    200      -9.9634      1.00000
    201      -9.9323      1.00000
    202      -9.8322      1.00000
    203      -9.8037      1.00000
    204      -9.7717      1.00000
    205      -9.5583      1.00000
    206      -9.4825      1.00000
    207      -9.3214      1.00000
    208      -9.2664      1.00000
    209      -9.0707      1.00000
    210      -9.0525      1.00000
    211      -9.0345      1.00000
    212      -8.9391      1.00000
    213      -8.8932      1.00000
    214      -8.8457      1.00000
    215      -8.8317      1.00000
    216      -8.8081      1.00000
    217      -8.8074      1.00000
    218      -8.7804      1.00000
    219      -8.7605      1.00000
    220      -8.7443      1.00000
    221      -8.6416      1.00000
    222      -8.5761      1.00000
    223      -8.4726      1.00000
    224      -8.4022      1.00000
    225      -8.3556      1.00000
    226      -8.2006      1.00000
    227      -8.1863      1.00000
    228      -8.1478      1.00000
    229      -8.0615      1.00000
    230      -8.0423      1.00000
    231      -7.9909      1.00000
    232      -7.9853      1.00000
    233      -7.9707      1.00000
    234      -7.9468      1.00000
    235      -7.9105      1.00000
    236      -7.8979      1.00000
    237      -7.8879      1.00000
    238      -7.8594      1.00000
    239      -7.8377      1.00000
    240      -7.8171      1.00000
    241      -7.8059      1.00000
    242      -7.7851      1.00000
    243      -7.7697      1.00000
    244      -7.7163      1.00000
    245      -7.7136      1.00000
    246      -7.6897      1.00000
    247      -7.6612      1.00000
    248      -7.6372      1.00000
    249      -7.5912      1.00000
    250      -7.5546      1.00000
    251      -7.5394      1.00000
    252      -7.5253      1.00000
    253      -7.5169      1.00000
    254      -7.4675      1.00000
    255      -7.4435      1.00000
    256      -7.4047      1.00000
    257      -7.3993      1.00000
    258      -7.3925      1.00000
    259      -7.3392      1.00000
    260      -7.3330      1.00000
    261      -7.2823      1.00000
    262      -7.2090      1.00000
    263      -6.8956      1.00000
    264      -6.8574      1.00000
    265      -6.8368      1.00000
    266      -6.8033      1.00000
    267      -6.7758      1.00000
    268      -6.7727      1.00000
    269      -6.7419      1.00000
    270      -6.7369      1.00000
    271      -6.7006      1.00000
    272      -6.6972      1.00000
    273      -6.6749      1.00000
    274      -6.6509      1.00000
    275      -6.6390      1.00000
    276      -6.5977      1.00000
    277      -6.5970      1.00000
    278      -6.5667      1.00000
    279      -6.5480      1.00000
    280      -6.5422      1.00000
    281      -6.5204      1.00000
    282      -6.4832      1.00000
    283      -6.4648      1.00000
    284      -6.4332      1.00000
    285      -6.4143      1.00000
    286      -6.3959      1.00000
    287      -6.3855      1.00000
    288      -6.3666      1.00000
    289      -6.3583      1.00000
    290      -6.3137      1.00000
    291      -6.2862      1.00000
    292      -6.2826      1.00000
    293      -6.2478      1.00000
    294      -6.2189      1.00000
    295      -6.2014      1.00000
    296      -6.1864      1.00000
    297      -6.1797      1.00000
    298      -6.1676      1.00000
    299      -6.1387      1.00000
    300      -6.1257      1.00000
    301      -6.1099      1.00000
    302      -6.0696      1.00000
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    306      -6.0105      1.00000
    307      -5.9937      1.00000
    308      -5.9608      1.00000
    309      -5.9143      1.00000
    310      -5.8658      1.00000
    311      -5.8350      1.00000
    312      -5.7931      1.00000
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    315      -5.7339      1.00000
    316      -5.6998      1.00000
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    547      -2.2163      1.00000
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    550      -2.1258      1.00000
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    565      -1.2614      0.50000
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    700      11.1739      0.00000
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    720      11.5314      0.00000
    721      11.5454      0.00000
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    725      11.6364      0.00000
    726      11.6522      0.00000
    727      11.6661      0.00000
    728      11.6881      0.00000
    729      11.7356      0.00000
    730      11.7463      0.00000
    731      11.8076      0.00000
    732      11.8105      0.00000
    733      11.8364      0.00000
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    735      11.8516      0.00000
    736      11.8532      0.00000
    737      11.8697      0.00000
    738      11.8736      0.00000
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    740      11.9248      0.00000
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    746      12.0053      0.00000
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    755      12.1282      0.00000
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    765      12.2705      0.00000
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    767      12.3269      0.00000
    768      12.4171      0.00000
 Fermi energy:        -1.2980720528

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7548      1.00000
      3     -23.7169      1.00000
      4     -23.6874      1.00000
      5     -23.5928      1.00000
      6     -23.5886      1.00000
      7     -23.5498      1.00000
      8     -23.5422      1.00000
      9     -23.4242      1.00000
     10     -23.3883      1.00000
     11     -23.3423      1.00000
     12     -23.2821      1.00000
     13     -23.2674      1.00000
     14     -23.2524      1.00000
     15     -23.2376      1.00000
     16     -23.2175      1.00000
     17     -23.0402      1.00000
     18     -23.0225      1.00000
     19     -23.0116      1.00000
     20     -23.0001      1.00000
     21     -22.9911      1.00000
     22     -22.9745      1.00000
     23     -22.9575      1.00000
     24     -22.9552      1.00000
     25     -22.9507      1.00000
     26     -22.9388      1.00000
     27     -22.9241      1.00000
     28     -22.9174      1.00000
     29     -22.6413      1.00000
     30     -22.6185      1.00000
     31     -22.5759      1.00000
     32     -22.5405      1.00000
     33     -22.4322      1.00000
     34     -22.3869      1.00000
     35     -22.3646      1.00000
     36     -22.3410      1.00000
     37     -22.3348      1.00000
     38     -22.3307      1.00000
     39     -22.3127      1.00000
     40     -22.3087      1.00000
     41     -22.2972      1.00000
     42     -22.2845      1.00000
     43     -22.2701      1.00000
     44     -22.2478      1.00000
     45     -21.9732      1.00000
     46     -21.9522      1.00000
     47     -21.9101      1.00000
     48     -21.8658      1.00000
     49     -21.8638      1.00000
     50     -21.8535      1.00000
     51     -21.8419      1.00000
     52     -21.8239      1.00000
     53     -21.8180      1.00000
     54     -21.8170      1.00000
     55     -21.8148      1.00000
     56     -21.8127      1.00000
     57     -21.7920      1.00000
     58     -21.7899      1.00000
     59     -21.7894      1.00000
     60     -21.7855      1.00000
     61     -21.7709      1.00000
     62     -21.7563      1.00000
     63     -21.7438      1.00000
     64     -21.7431      1.00000
     65     -21.7419      1.00000
     66     -21.7301      1.00000
     67     -21.6163      1.00000
     68     -21.5776      1.00000
     69     -21.5463      1.00000
     70     -21.4934      1.00000
     71     -21.4706      1.00000
     72     -21.4478      1.00000
     73     -21.4265      1.00000
     74     -21.4068      1.00000
     75     -21.3823      1.00000
     76     -21.3674      1.00000
     77     -21.3620      1.00000
     78     -21.3311      1.00000
     79     -21.3179      1.00000
     80     -21.2812      1.00000
     81     -21.2786      1.00000
     82     -21.2696      1.00000
     83     -21.2510      1.00000
     84     -21.2323      1.00000
     85     -21.1795      1.00000
     86     -21.1690      1.00000
     87     -21.1466      1.00000
     88     -21.1294      1.00000
     89     -21.0978      1.00000
     90     -21.0762      1.00000
     91     -21.0672      1.00000
     92     -21.0609      1.00000
     93     -21.0466      1.00000
     94     -21.0411      1.00000
     95     -21.0103      1.00000
     96     -21.0009      1.00000
     97     -20.9983      1.00000
     98     -20.9824      1.00000
     99     -20.9787      1.00000
    100     -20.9716      1.00000
    101     -20.9683      1.00000
    102     -20.9582      1.00000
    103     -20.9501      1.00000
    104     -20.9479      1.00000
    105     -20.9163      1.00000
    106     -20.9087      1.00000
    107     -20.9061      1.00000
    108     -20.8966      1.00000
    109     -20.8891      1.00000
    110     -20.8780      1.00000
    111     -20.8719      1.00000
    112     -20.8679      1.00000
    113     -20.8637      1.00000
    114     -20.8385      1.00000
    115     -20.8279      1.00000
    116     -20.8155      1.00000
    117     -20.7315      1.00000
    118     -20.7269      1.00000
    119     -20.6862      1.00000
    120     -20.6787      1.00000
    121     -20.6480      1.00000
    122     -20.6427      1.00000
    123     -20.5426      1.00000
    124     -20.5418      1.00000
    125     -20.5112      1.00000
    126     -20.5070      1.00000
    127     -20.4754      1.00000
    128     -20.4677      1.00000
    129     -13.5639      1.00000
    130     -13.5587      1.00000
    131     -13.5511      1.00000
    132     -13.5435      1.00000
    133     -13.5337      1.00000
    134     -13.5316      1.00000
    135     -13.5280      1.00000
    136     -13.5232      1.00000
    137     -13.5137      1.00000
    138     -13.5045      1.00000
    139     -13.5035      1.00000
    140     -13.4962      1.00000
    141     -13.4960      1.00000
    142     -13.4857      1.00000
    143     -13.4816      1.00000
    144     -13.4768      1.00000
    145     -13.4753      1.00000
    146     -13.4606      1.00000
    147     -13.4596      1.00000
    148     -13.4549      1.00000
    149     -13.4545      1.00000
    150     -13.4491      1.00000
    151     -13.4364      1.00000
    152     -13.4306      1.00000
    153     -13.4299      1.00000
    154     -13.4294      1.00000
    155     -13.4259      1.00000
    156     -13.4188      1.00000
    157     -13.4094      1.00000
    158     -13.4016      1.00000
    159     -13.3998      1.00000
    160     -13.3921      1.00000
    161     -13.3860      1.00000
    162     -13.3837      1.00000
    163     -13.3779      1.00000
    164     -13.3773      1.00000
    165     -13.3759      1.00000
    166     -13.3743      1.00000
    167     -13.3687      1.00000
    168     -13.3627      1.00000
    169     -13.3568      1.00000
    170     -13.3484      1.00000
    171     -13.3430      1.00000
    172     -13.3383      1.00000
    173     -13.3275      1.00000
    174     -13.3115      1.00000
    175     -13.2999      1.00000
    176     -13.2933      1.00000
    177     -11.5719      1.00000
    178     -11.4601      1.00000
    179     -11.3783      1.00000
    180     -11.3419      1.00000
    181     -10.9589      1.00000
    182     -10.9422      1.00000
    183     -10.8327      1.00000
    184     -10.8157      1.00000
    185     -10.8092      1.00000
    186     -10.7755      1.00000
    187     -10.7117      1.00000
    188     -10.7009      1.00000
    189     -10.6546      1.00000
    190     -10.5926      1.00000
    191     -10.5470      1.00000
    192     -10.4913      1.00000
    193     -10.1686      1.00000
    194     -10.1191      1.00000
    195     -10.0976      1.00000
    196     -10.0529      1.00000
    197     -10.0344      1.00000
    198      -9.9961      1.00000
    199      -9.9514      1.00000
    200      -9.9068      1.00000
    201      -9.8353      1.00000
    202      -9.8131      1.00000
    203      -9.7719      1.00000
    204      -9.7663      1.00000
    205      -9.2587      1.00000
    206      -9.0581      1.00000
    207      -8.9954      1.00000
    208      -8.9597      1.00000
    209      -8.9165      1.00000
    210      -8.8867      1.00000
    211      -8.8259      1.00000
    212      -8.8210      1.00000
    213      -8.7931      1.00000
    214      -8.7799      1.00000
    215      -8.7624      1.00000
    216      -8.6653      1.00000
    217      -8.6165      1.00000
    218      -8.4766      1.00000
    219      -8.4163      1.00000
    220      -8.3729      1.00000
    221      -8.2183      1.00000
    222      -8.1897      1.00000
    223      -8.1362      1.00000
    224      -8.0834      1.00000
    225      -8.0403      1.00000
    226      -8.0061      1.00000
    227      -7.9876      1.00000
    228      -7.9702      1.00000
    229      -7.9606      1.00000
    230      -7.9110      1.00000
    231      -7.9002      1.00000
    232      -7.8862      1.00000
    233      -7.8569      1.00000
    234      -7.8374      1.00000
    235      -7.8178      1.00000
    236      -7.8104      1.00000
    237      -7.7850      1.00000
    238      -7.7732      1.00000
    239      -7.7215      1.00000
    240      -7.7114      1.00000
    241      -7.6902      1.00000
    242      -7.6836      1.00000
    243      -7.6305      1.00000
    244      -7.5890      1.00000
    245      -7.5579      1.00000
    246      -7.5494      1.00000
    247      -7.5250      1.00000
    248      -7.4996      1.00000
    249      -7.4711      1.00000
    250      -7.4523      1.00000
    251      -7.4048      1.00000
    252      -7.3991      1.00000
    253      -7.3578      1.00000
    254      -7.3499      1.00000
    255      -7.3274      1.00000
    256      -7.2673      1.00000
    257      -7.1324      1.00000
    258      -7.0105      1.00000
    259      -6.8747      1.00000
    260      -6.8491      1.00000
    261      -6.8053      1.00000
    262      -6.7907      1.00000
    263      -6.7799      1.00000
    264      -6.7689      1.00000
    265      -6.7608      1.00000
    266      -6.7399      1.00000
    267      -6.7195      1.00000
    268      -6.6965      1.00000
    269      -6.6817      1.00000
    270      -6.6628      1.00000
    271      -6.6500      1.00000
    272      -6.6205      1.00000
    273      -6.5923      1.00000
    274      -6.5795      1.00000
    275      -6.5500      1.00000
    276      -6.5452      1.00000
    277      -6.5415      1.00000
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    279      -6.4929      1.00000
    280      -6.4652      1.00000
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    282      -6.4241      1.00000
    283      -6.3953      1.00000
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    286      -6.3648      1.00000
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    289      -6.2751      1.00000
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    292      -6.2153      1.00000
    293      -6.1956      1.00000
    294      -6.1615      1.00000
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    297      -6.1232      1.00000
    298      -6.1108      1.00000
    299      -6.0662      1.00000
    300      -6.0525      1.00000
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    304      -5.9808      1.00000
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    311      -5.7337      1.00000
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    315      -5.5090      1.00000
    316      -5.4909      1.00000
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    320      -5.3698      1.00000
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    368      -4.5531      1.00000
    369      -4.5478      1.00000
    370      -4.5426      1.00000
    371      -4.5084      1.00000
    372      -4.4841      1.00000
    373      -4.4769      1.00000
    374      -4.4740      1.00000
    375      -4.4619      1.00000
    376      -4.4520      1.00000
    377      -4.4458      1.00000
    378      -4.4385      1.00000
    379      -4.4258      1.00000
    380      -4.4169      1.00000
    381      -4.4044      1.00000
    382      -4.3991      1.00000
    383      -4.3650      1.00000
    384      -4.3480      1.00000
    385      -4.3369      1.00000
    386      -4.3318      1.00000
    387      -4.3087      1.00000
    388      -4.3078      1.00000
    389      -4.2987      1.00000
    390      -4.2774      1.00000
    391      -4.2539      1.00000
    392      -4.2405      1.00000
    393      -4.2286      1.00000
    394      -4.2139      1.00000
    395      -4.1824      1.00000
    396      -4.1570      1.00000
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    398      -4.1414      1.00000
    399      -4.1242      1.00000
    400      -4.1154      1.00000
    401      -4.1062      1.00000
    402      -4.0745      1.00000
    403      -4.0552      1.00000
    404      -4.0239      1.00000
    405      -4.0034      1.00000
    406      -3.9783      1.00000
    407      -3.9706      1.00000
    408      -3.9632      1.00000
    409      -3.9429      1.00000
    410      -3.9359      1.00000
    411      -3.9221      1.00000
    412      -3.9077      1.00000
    413      -3.8844      1.00000
    414      -3.8711      1.00000
    415      -3.8429      1.00000
    416      -3.8398      1.00000
    417      -3.8303      1.00000
    418      -3.8077      1.00000
    419      -3.7941      1.00000
    420      -3.7685      1.00000
    421      -3.7589      1.00000
    422      -3.7408      1.00000
    423      -3.7057      1.00000
    424      -3.7027      1.00000
    425      -3.6871      1.00000
    426      -3.6851      1.00000
    427      -3.6645      1.00000
    428      -3.6477      1.00000
    429      -3.6458      1.00000
    430      -3.6267      1.00000
    431      -3.6052      1.00000
    432      -3.5934      1.00000
    433      -3.5852      1.00000
    434      -3.5707      1.00000
    435      -3.5542      1.00000
    436      -3.5533      1.00000
    437      -3.5416      1.00000
    438      -3.5183      1.00000
    439      -3.4885      1.00000
    440      -3.4746      1.00000
    441      -3.4718      1.00000
    442      -3.4591      1.00000
    443      -3.4526      1.00000
    444      -3.4461      1.00000
    445      -3.4398      1.00000
    446      -3.4338      1.00000
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    448      -3.4069      1.00000
    449      -3.3991      1.00000
    450      -3.3905      1.00000
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    452      -3.3697      1.00000
    453      -3.3516      1.00000
    454      -3.3248      1.00000
    455      -3.3121      1.00000
    456      -3.3033      1.00000
    457      -3.2801      1.00000
    458      -3.2723      1.00000
    459      -3.2600      1.00000
    460      -3.2521      1.00000
    461      -3.2418      1.00000
    462      -3.2270      1.00000
    463      -3.2232      1.00000
    464      -3.2104      1.00000
    465      -3.2071      1.00000
    466      -3.1912      1.00000
    467      -3.1845      1.00000
    468      -3.1613      1.00000
    469      -3.1478      1.00000
    470      -3.1443      1.00000
    471      -3.1255      1.00000
    472      -3.1087      1.00000
    473      -3.0993      1.00000
    474      -3.0894      1.00000
    475      -3.0765      1.00000
    476      -3.0624      1.00000
    477      -3.0522      1.00000
    478      -3.0455      1.00000
    479      -3.0290      1.00000
    480      -3.0191      1.00000
    481      -3.0128      1.00000
    482      -3.0063      1.00000
    483      -2.9977      1.00000
    484      -2.9840      1.00000
    485      -2.9658      1.00000
    486      -2.9650      1.00000
    487      -2.9415      1.00000
    488      -2.9201      1.00000
    489      -2.9055      1.00000
    490      -2.8950      1.00000
    491      -2.8820      1.00000
    492      -2.8699      1.00000
    493      -2.8480      1.00000
    494      -2.8449      1.00000
    495      -2.8348      1.00000
    496      -2.8292      1.00000
    497      -2.8184      1.00000
    498      -2.8047      1.00000
    499      -2.7996      1.00000
    500      -2.7928      1.00000
    501      -2.7630      1.00000
    502      -2.7620      1.00000
    503      -2.7492      1.00000
    504      -2.7422      1.00000
    505      -2.7308      1.00000
    506      -2.7176      1.00000
    507      -2.7133      1.00000
    508      -2.7038      1.00000
    509      -2.6910      1.00000
    510      -2.6660      1.00000
    511      -2.6524      1.00000
    512      -2.6381      1.00000
    513      -2.6266      1.00000
    514      -2.6172      1.00000
    515      -2.6041      1.00000
    516      -2.5820      1.00000
    517      -2.5712      1.00000
    518      -2.5582      1.00000
    519      -2.5451      1.00000
    520      -2.5389      1.00000
    521      -2.5270      1.00000
    522      -2.5224      1.00000
    523      -2.5070      1.00000
    524      -2.5006      1.00000
    525      -2.4882      1.00000
    526      -2.4760      1.00000
    527      -2.4551      1.00000
    528      -2.4447      1.00000
    529      -2.4384      1.00000
    530      -2.4298      1.00000
    531      -2.4218      1.00000
    532      -2.3881      1.00000
    533      -2.3832      1.00000
    534      -2.3712      1.00000
    535      -2.3264      1.00000
    536      -2.3063      1.00000
    537      -2.3015      1.00000
    538      -2.2884      1.00000
    539      -2.2714      1.00000
    540      -2.2358      1.00000
    541      -2.2218      1.00000
    542      -2.2004      1.00000
    543      -2.1793      1.00000
    544      -2.1515      1.00000
    545      -2.1071      1.00000
    546      -2.0817      1.00000
    547      -2.0735      1.00000
    548      -1.9964      1.00000
    549      -1.9849      1.00000
    550      -1.9244      1.00000
    551      -1.9168      1.00000
    552      -1.8978      1.00000
    553      -1.8907      1.00000
    554      -1.8818      1.00000
    555      -1.8702      1.00000
    556      -1.8438      1.00000
    557      -1.8254      1.00000
    558      -1.7764      1.00000
    559      -1.7606      1.00000
    560      -1.2981      0.50000
    561       3.9688      0.00000
    562       4.0207      0.00000
    563       4.4325      0.00000
    564       4.4659      0.00000
    565       4.5970      0.00000
    566       5.8318      0.00000
    567       7.0562      0.00000
    568       7.1392      0.00000
    569       7.1611      0.00000
    570       7.1855      0.00000
    571       7.2163      0.00000
    572       7.2540      0.00000
    573       7.3155      0.00000
    574       7.3929      0.00000
    575       7.4237      0.00000
    576       7.5371      0.00000
    577       7.5562      0.00000
    578       7.5707      0.00000
    579       7.9468      0.00000
    580       8.2893      0.00000
    581       8.3468      0.00000
    582       8.3927      0.00000
    583       8.3979      0.00000
    584       8.4213      0.00000
    585       8.4441      0.00000
    586       8.4654      0.00000
    587       8.5633      0.00000
    588       8.5751      0.00000
    589       8.6048      0.00000
    590       8.6530      0.00000
    591       8.7022      0.00000
    592       8.7846      0.00000
    593       8.8462      0.00000
    594       8.8675      0.00000
    595       8.8821      0.00000
    596       8.9828      0.00000
    597       9.0112      0.00000
    598       9.0813      0.00000
    599       9.1191      0.00000
    600       9.1244      0.00000
    601       9.1713      0.00000
    602       9.2050      0.00000
    603       9.2380      0.00000
    604       9.2511      0.00000
    605       9.2682      0.00000
    606       9.2707      0.00000
    607       9.2902      0.00000
    608       9.2934      0.00000
    609       9.3332      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4020      0.00000
    613       9.4110      0.00000
    614       9.4144      0.00000
    615       9.4184      0.00000
    616       9.4344      0.00000
    617       9.4752      0.00000
    618       9.5004      0.00000
    619       9.5038      0.00000
    620       9.5430      0.00000
    621       9.5857      0.00000
    622       9.6060      0.00000
    623       9.6165      0.00000
    624       9.6422      0.00000
    625       9.6642      0.00000
    626       9.6843      0.00000
    627       9.7054      0.00000
    628       9.7290      0.00000
    629       9.7416      0.00000
    630       9.7586      0.00000
    631       9.7773      0.00000
    632       9.7877      0.00000
    633       9.8011      0.00000
    634       9.8090      0.00000
    635       9.8178      0.00000
    636       9.8230      0.00000
    637       9.8372      0.00000
    638       9.8504      0.00000
    639       9.8748      0.00000
    640       9.8977      0.00000
    641       9.9332      0.00000
    642       9.9408      0.00000
    643       9.9526      0.00000
    644       9.9824      0.00000
    645       9.9930      0.00000
    646      10.0644      0.00000
    647      10.0949      0.00000
    648      10.1054      0.00000
    649      10.1301      0.00000
    650      10.1356      0.00000
    651      10.1827      0.00000
    652      10.2029      0.00000
    653      10.2168      0.00000
    654      10.2395      0.00000
    655      10.2639      0.00000
    656      10.2653      0.00000
    657      10.3195      0.00000
    658      10.3255      0.00000
    659      10.3301      0.00000
    660      10.3397      0.00000
    661      10.3622      0.00000
    662      10.3669      0.00000
    663      10.3878      0.00000
    664      10.3969      0.00000
    665      10.4200      0.00000
    666      10.4333      0.00000
    667      10.5063      0.00000
    668      10.5250      0.00000
    669      10.5403      0.00000
    670      10.5609      0.00000
    671      10.5678      0.00000
    672      10.5714      0.00000
    673      10.5775      0.00000
    674      10.5976      0.00000
    675      10.6111      0.00000
    676      10.6190      0.00000
    677      10.6556      0.00000
    678      10.6784      0.00000
    679      10.6883      0.00000
    680      10.7042      0.00000
    681      10.7130      0.00000
    682      10.7174      0.00000
    683      10.7554      0.00000
    684      10.7705      0.00000
    685      10.8160      0.00000
    686      10.8703      0.00000
    687      10.8955      0.00000
    688      10.8965      0.00000
    689      10.9194      0.00000
    690      10.9440      0.00000
    691      10.9504      0.00000
    692      10.9644      0.00000
    693      10.9691      0.00000
    694      11.0084      0.00000
    695      11.0162      0.00000
    696      11.0308      0.00000
    697      11.0387      0.00000
    698      11.0555      0.00000
    699      11.1301      0.00000
    700      11.1788      0.00000
    701      11.1814      0.00000
    702      11.1987      0.00000
    703      11.2141      0.00000
    704      11.2260      0.00000
    705      11.2409      0.00000
    706      11.2740      0.00000
    707      11.2772      0.00000
    708      11.3141      0.00000
    709      11.3499      0.00000
    710      11.3824      0.00000
    711      11.4044      0.00000
    712      11.4175      0.00000
    713      11.4242      0.00000
    714      11.4330      0.00000
    715      11.4735      0.00000
    716      11.4895      0.00000
    717      11.5118      0.00000
    718      11.5210      0.00000
    719      11.5325      0.00000
    720      11.5382      0.00000
    721      11.5525      0.00000
    722      11.6020      0.00000
    723      11.6072      0.00000
    724      11.6372      0.00000
    725      11.6517      0.00000
    726      11.6613      0.00000
    727      11.6766      0.00000
    728      11.6959      0.00000
    729      11.7526      0.00000
    730      11.7569      0.00000
    731      11.8093      0.00000
    732      11.8183      0.00000
    733      11.8444      0.00000
    734      11.8585      0.00000
    735      11.8603      0.00000
    736      11.8624      0.00000
    737      11.8741      0.00000
    738      11.8781      0.00000
    739      11.9133      0.00000
    740      11.9294      0.00000
    741      11.9410      0.00000
    742      11.9610      0.00000
    743      11.9664      0.00000
    744      11.9732      0.00000
    745      12.0012      0.00000
    746      12.0098      0.00000
    747      12.0185      0.00000
    748      12.0330      0.00000
    749      12.0433      0.00000
    750      12.0463      0.00000
    751      12.0671      0.00000
    752      12.0865      0.00000
    753      12.0956      0.00000
    754      12.1041      0.00000
    755      12.1358      0.00000
    756      12.1434      0.00000
    757      12.1576      0.00000
    758      12.1736      0.00000
    759      12.1805      0.00000
    760      12.2231      0.00000
    761      12.2279      0.00000
    762      12.2358      0.00000
    763      12.2528      0.00000
    764      12.2631      0.00000
    765      12.2835      0.00000
    766      12.2986      0.00000
    767      12.3460      0.00000
    768      12.4052      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.747   0.048  -0.146  -0.760  -0.054   0.135  -0.011   0.002   0.012  -0.007   0.026  -0.005   0.004
  0.048   2.591  -0.013  -0.054  -0.615   0.009  -0.072   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.013   2.514   0.135   0.009  -0.541   0.041  -0.001  -0.018  -0.005  -0.012  -0.025   0.010
 -0.760  -0.054   0.135   0.782   0.061  -0.121   0.014   0.001  -0.009   0.004  -0.023   0.004  -0.003
 -0.054  -0.615   0.009   0.061   0.649  -0.005   0.080   0.004   0.004  -0.023   0.014   0.001   0.006
  0.135   0.009  -0.541  -0.121  -0.005   0.579  -0.045  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.011  -0.072   0.041   0.014   0.080  -0.045   0.232   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.004  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.004  -0.007   0.010  -0.003   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.690
   35        0.663   1.023   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.663   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.024   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.695
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.696   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.734   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.777   6.953
--------------------------------------------------
tot        238.814 628.512   6.278 873.604



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.025   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.229   0.000   0.234
  184        0.000  -0.002   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.165
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.2725: real time    156.2262
    FORNL :  cpu time      0.7129: real time      0.7163
    STRESS:  cpu time      2.1275: real time      2.1378
    FORCOR:  cpu time      0.2123: real time      0.2134
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14521.23122-13335.41156-14533.31226   330.17636  -220.22788   893.10974
  Hartree  8696.94912  9748.68860  8666.22642   207.10258  -169.13561   709.34893
  E(xc)   -3261.06720 -3256.99979 -3259.92696    -0.99509    -0.06051     0.28282
  Local  -10021.13389-12233.12887 -9952.96575  -532.45068   394.01741 -1598.82949
  n-local  -530.48164  -581.82870  -550.52804    13.09092     0.12665    -3.23379
  augment   651.94817   657.57336   653.59273    -3.84524     0.20794    -0.84828
  Kinetic 19621.38782 19629.40934 19621.39967   -10.82507     7.27417    -1.44359
  Fock    -3082.91429 -3078.48217 -3082.23764     0.36596    -1.34346     0.93725
  -------------------------------------------------------------------------------------
  Total     -49.32276   -52.95940   -40.53146     2.61973    10.85872    -0.67642
  in kB     -26.07402   -27.99650   -21.42658     1.38490     5.74036    -0.35758
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.337E+01 -.148E+02 0.319E+02   -.372E+01 0.150E+02 -.312E+02   0.265E+00 -.167E+00 -.457E+00
   0.248E+01 -.599E+01 0.200E+02   -.284E+01 0.575E+01 -.195E+02   0.263E+00 0.182E+00 -.373E+00
   -.307E+01 0.107E+02 0.292E+02   0.312E+01 -.115E+02 -.288E+02   -.473E-02 0.522E+00 -.285E+00
   -.296E+00 -.961E+01 0.303E+02   -.203E+00 0.915E+01 -.298E+02   0.336E+00 0.324E+00 -.393E+00
   0.476E+01 -.653E+01 0.309E+02   -.505E+01 0.632E+01 -.303E+02   0.207E+00 0.155E+00 -.455E+00
   0.481E+01 0.103E+01 0.244E+02   -.511E+01 -.986E+00 -.239E+02   0.222E+00 -.863E-02 -.401E+00
   0.370E+01 -.448E+01 0.280E+02   -.422E+01 0.410E+01 -.274E+02   0.359E+00 0.276E+00 -.375E+00
   0.132E+02 -.131E+02 0.261E+02   -.131E+02 0.123E+02 -.256E+02   -.747E-01 0.525E+00 -.336E+00
   -.169E+00 0.212E+01 -.205E+02   0.407E+00 -.180E+01 0.202E+02   -.179E+00 -.246E+00 0.261E+00
   -.701E+00 0.812E+01 -.280E+02   0.960E+00 -.781E+01 0.275E+02   -.191E+00 -.226E+00 0.341E+00
   -.346E+01 0.788E+01 -.273E+02   0.377E+01 -.784E+01 0.266E+02   -.215E+00 -.449E-01 0.513E+00
   -.341E+01 0.539E+01 -.262E+02   0.373E+01 -.514E+01 0.256E+02   -.236E+00 -.187E+00 0.405E+00
   -.763E+01 0.194E+01 -.224E+02   0.800E+01 -.159E+01 0.220E+02   -.270E+00 -.254E+00 0.331E+00
   -.157E+02 0.149E+02 -.496E+02   0.159E+02 -.144E+02 0.493E+02   -.163E+00 -.335E+00 0.271E+00
   -.387E+01 0.793E+01 -.267E+02   0.421E+01 -.767E+01 0.261E+02   -.251E+00 -.195E+00 0.409E+00
   -.352E+01 -.740E+01 -.322E+02   0.391E+01 0.711E+01 0.315E+02   -.273E+00 0.173E+00 0.533E+00
   -.135E+02 -.481E+01 -.590E+01   0.126E+02 0.445E+01 0.502E+01   0.931E+00 0.396E+00 0.921E+00
   -.114E+02 -.747E+01 -.637E+01   0.107E+02 0.679E+01 0.550E+01   0.745E+00 0.751E+00 0.900E+00
   -.120E+02 -.730E+01 -.605E+01   0.113E+02 0.655E+01 0.526E+01   0.786E+00 0.813E+00 0.814E+00
   -.111E+02 -.800E+01 -.488E+01   0.105E+02 0.732E+01 0.417E+01   0.548E+00 0.735E+00 0.727E+00
   -.116E+02 -.552E+01 -.671E+01   0.116E+02 0.603E+01 0.641E+01   0.149E-01 -.515E+00 0.309E+00
   -.119E+02 -.610E+01 -.516E+01   0.112E+02 0.545E+01 0.437E+01   0.784E+00 0.708E+00 0.810E+00
   -.116E+02 -.674E+01 -.556E+01   0.109E+02 0.611E+01 0.484E+01   0.791E+00 0.686E+00 0.754E+00
   0.125E+02 0.797E+01 0.639E+01   -.117E+02 -.730E+01 -.557E+01   -.785E+00 -.730E+00 -.856E+00
   0.129E+02 0.531E+01 0.558E+01   -.121E+02 -.472E+01 -.479E+01   -.775E+00 -.647E+00 -.822E+00
   0.147E+02 0.699E+01 0.920E+01   -.142E+02 -.631E+01 -.893E+01   -.594E+00 -.743E+00 -.272E+00
   0.130E+02 0.865E+01 0.540E+01   -.122E+02 -.800E+01 -.453E+01   -.743E+00 -.705E+00 -.910E+00
   0.117E+02 0.708E+01 0.485E+01   -.109E+02 -.638E+01 -.410E+01   -.845E+00 -.762E+00 -.775E+00
   0.960E+01 0.194E+01 0.246E+01   -.883E+01 -.131E+01 -.164E+01   -.815E+00 -.688E+00 -.869E+00
   0.118E+02 0.711E+01 0.723E+01   -.110E+02 -.643E+01 -.639E+01   -.876E+00 -.744E+00 -.870E+00
   0.126E+02 0.117E+02 0.169E+01   -.118E+02 -.102E+02 -.183E+01   -.822E+00 -.165E+01 0.160E+00
   -.188E+02 -.128E+02 -.180E+02   0.210E+02 0.132E+02 0.175E+02   -.215E+01 -.392E+00 0.505E+00
   -.155E+02 -.177E+02 -.218E+02   0.177E+02 0.182E+02 0.211E+02   -.215E+01 -.566E+00 0.637E+00
   -.228E+02 -.117E+02 -.115E+02   0.251E+02 0.115E+02 0.108E+02   -.231E+01 0.162E+00 0.731E+00
   -.191E+02 -.570E+01 -.225E+02   0.210E+02 0.569E+01 0.221E+02   -.182E+01 0.175E-02 0.415E+00
   -.185E+02 -.104E+02 -.188E+02   0.207E+02 0.109E+02 0.181E+02   -.212E+01 -.512E+00 0.699E+00
   -.192E+02 -.140E+02 -.173E+02   0.214E+02 0.144E+02 0.169E+02   -.218E+01 -.427E+00 0.455E+00
   -.171E+02 -.118E+02 -.154E+02   0.192E+02 0.120E+02 0.151E+02   -.210E+01 -.265E+00 0.355E+00
   -.188E+02 -.105E+02 -.186E+02   0.211E+02 0.106E+02 0.180E+02   -.226E+01 -.132E+00 0.608E+00
   0.282E+02 0.111E+02 0.179E+02   -.310E+02 -.111E+02 -.173E+02   0.280E+01 -.220E-01 -.592E+00
   0.210E+02 0.116E+02 0.179E+02   -.226E+02 -.117E+02 -.175E+02   0.156E+01 0.125E+00 -.444E+00
   0.193E+02 0.134E+02 0.187E+02   -.215E+02 -.138E+02 -.181E+02   0.218E+01 0.443E+00 -.591E+00
   0.187E+02 0.123E+02 0.182E+02   -.208E+02 -.127E+02 -.177E+02   0.206E+01 0.383E+00 -.443E+00
   -.303E+00 0.996E+01 0.189E+02   -.127E+01 -.103E+02 -.182E+02   0.155E+01 0.387E+00 -.726E+00
   0.188E+02 0.115E+02 0.175E+02   -.215E+02 -.113E+02 -.166E+02   0.259E+01 -.244E+00 -.904E+00
   0.181E+02 0.107E+02 0.183E+02   -.202E+02 -.110E+02 -.177E+02   0.201E+01 0.314E+00 -.621E+00
   0.183E+02 0.110E+02 0.171E+02   -.206E+02 -.115E+02 -.164E+02   0.217E+01 0.572E+00 -.647E+00
   -.713E+01 0.600E+01 -.236E+02   0.962E+01 -.548E+01 0.207E+02   -.245E+01 -.513E+00 0.287E+01
   0.551E+01 0.501E+01 -.386E+02   -.352E+01 -.511E+01 0.369E+02   -.197E+01 0.889E-01 0.173E+01
   -.983E+01 0.123E+02 -.223E+02   0.121E+02 -.122E+02 0.197E+02   -.224E+01 -.702E-01 0.262E+01
   -.918E+01 0.895E+01 -.268E+02   0.114E+02 -.900E+01 0.242E+02   -.219E+01 0.458E-01 0.261E+01
   -.959E+01 0.664E+01 -.252E+02   0.113E+02 -.651E+01 0.233E+02   -.163E+01 -.138E+00 0.186E+01
   -.128E+02 0.731E+01 -.288E+02   0.149E+02 -.704E+01 0.259E+02   -.210E+01 -.265E+00 0.289E+01
   -.654E+01 0.103E+02 -.250E+02   0.893E+01 -.103E+02 0.223E+02   -.239E+01 -.789E-01 0.268E+01
   -.776E+01 0.986E+01 -.249E+02   0.101E+02 -.974E+01 0.223E+02   -.232E+01 -.119E+00 0.257E+01
   0.131E+02 -.141E+02 0.260E+02   -.156E+02 0.141E+02 -.234E+02   0.239E+01 0.374E-01 -.256E+01
   0.910E+01 -.911E+01 0.234E+02   -.114E+02 0.913E+01 -.209E+02   0.227E+01 -.113E-01 -.246E+01
   0.100E+02 -.327E+01 0.257E+02   -.125E+02 0.251E+01 -.227E+02   0.244E+01 0.770E+00 -.305E+01
   0.620E+01 -.919E+01 0.274E+02   -.865E+01 0.885E+01 -.251E+02   0.244E+01 0.345E+00 -.225E+01
   0.173E+01 -.169E+02 0.246E+02   -.402E+01 0.168E+02 -.221E+02   0.227E+01 0.568E-01 -.255E+01
   0.722E+01 -.887E+01 0.231E+02   -.960E+01 0.894E+01 -.204E+02   0.234E+01 -.682E-01 -.269E+01
   0.666E+01 -.660E+01 0.252E+02   -.865E+01 0.636E+01 -.229E+02   0.196E+01 0.246E+00 -.230E+01
   0.791E+01 -.997E+01 0.277E+02   -.102E+02 0.910E+01 -.243E+02   0.222E+01 0.859E+00 -.333E+01
   0.210E+01 -.249E+02 0.595E+01   -.538E+01 0.233E+02 -.591E+01   0.323E+01 0.156E+01 -.433E-01
   0.892E+00 -.998E+01 -.160E+02   -.432E+01 0.802E+01 0.183E+02   0.338E+01 0.192E+01 -.226E+01
   0.585E+00 -.135E+02 -.114E+02   -.380E+01 0.116E+02 0.132E+02   0.317E+01 0.185E+01 -.181E+01
   0.147E+01 -.179E+02 -.134E+02   -.481E+01 0.159E+02 0.153E+02   0.330E+01 0.201E+01 -.192E+01
   0.634E+00 -.188E+02 -.118E+02   -.385E+01 0.167E+02 0.138E+02   0.314E+01 0.204E+01 -.198E+01
   0.219E+00 -.163E+02 -.141E+02   -.312E+01 0.145E+02 0.156E+02   0.285E+01 0.174E+01 -.147E+01
   0.801E+00 -.148E+02 -.113E+02   -.419E+01 0.129E+02 0.134E+02   0.333E+01 0.190E+01 -.203E+01
   0.733E+00 -.174E+02 -.122E+02   -.393E+01 0.156E+02 0.141E+02   0.315E+01 0.185E+01 -.195E+01
   0.665E+00 0.146E+02 0.141E+02   0.250E+01 -.128E+02 -.160E+02   -.311E+01 -.186E+01 0.182E+01
   -.844E+00 0.161E+02 0.112E+02   0.406E+01 -.141E+02 -.131E+02   -.315E+01 -.201E+01 0.190E+01
   0.133E+02 0.276E+02 0.214E+02   -.119E+02 -.263E+02 -.241E+02   -.139E+01 -.125E+01 0.270E+01
   -.966E+00 0.159E+02 0.124E+02   0.428E+01 -.142E+02 -.144E+02   -.325E+01 -.169E+01 0.203E+01
   -.246E+01 0.145E+02 0.133E+02   0.581E+01 -.126E+02 -.153E+02   -.329E+01 -.196E+01 0.195E+01
   -.188E+01 0.152E+02 0.777E+01   0.518E+01 -.133E+02 -.973E+01   -.328E+01 -.190E+01 0.193E+01
   -.434E+01 0.204E+02 0.152E+02   0.761E+01 -.183E+02 -.171E+02   -.323E+01 -.200E+01 0.186E+01
   0.242E+00 0.190E+02 0.126E+02   0.122E+01 -.175E+02 -.142E+02   -.145E+01 -.144E+01 0.165E+01
   0.684E+02 0.669E+02 -.188E+02   -.814E+02 -.806E+02 0.253E+02   0.105E+02 0.111E+02 -.527E+01
   0.661E+02 0.668E+02 -.205E+02   -.773E+02 -.804E+02 0.270E+02   0.908E+01 0.110E+02 -.527E+01
   0.647E+02 0.663E+02 -.192E+02   -.775E+02 -.792E+02 0.258E+02   0.104E+02 0.105E+02 -.538E+01
   0.644E+02 0.649E+02 -.196E+02   -.770E+02 -.776E+02 0.262E+02   0.102E+02 0.103E+02 -.534E+01
   -.297E+02 0.944E+02 -.387E+02   0.165E+02 -.108E+03 0.453E+02   0.108E+02 0.113E+02 -.534E+01
   0.622E+02 0.665E+02 -.200E+02   -.751E+02 -.800E+02 0.265E+02   0.105E+02 0.110E+02 -.531E+01
   0.636E+02 0.602E+02 -.217E+02   -.763E+02 -.728E+02 0.284E+02   0.103E+02 0.102E+02 -.547E+01
   0.639E+02 0.640E+02 -.217E+02   -.767E+02 -.768E+02 0.282E+02   0.104E+02 0.104E+02 -.532E+01
   -.651E+02 -.649E+02 0.186E+02   0.780E+02 0.778E+02 -.252E+02   -.104E+02 -.104E+02 0.538E+01
   -.645E+02 -.724E+02 0.152E+02   0.774E+02 0.845E+02 -.218E+02   -.105E+02 -.982E+01 0.539E+01
   -.683E+02 -.650E+02 0.230E+02   0.812E+02 0.779E+02 -.292E+02   -.104E+02 -.105E+02 0.509E+01
   -.677E+02 -.507E+02 0.108E+02   0.795E+02 0.628E+02 -.172E+02   -.956E+01 -.982E+01 0.523E+01
   -.634E+02 -.606E+02 0.209E+02   0.761E+02 0.733E+02 -.275E+02   -.103E+02 -.103E+02 0.534E+01
   -.631E+02 -.685E+02 0.226E+02   0.757E+02 0.817E+02 -.296E+02   -.102E+02 -.107E+02 0.562E+01
   -.591E+02 -.688E+02 0.261E+02   0.713E+02 0.821E+02 -.330E+02   -.983E+01 -.108E+02 0.559E+01
   -.624E+02 -.637E+02 0.188E+02   0.751E+02 0.767E+02 -.253E+02   -.103E+02 -.106E+02 0.528E+01
   -.315E+02 -.582E+02 -.784E+02   0.391E+02 0.674E+02 0.940E+02   -.613E+01 -.742E+01 -.127E+02
   -.162E+02 -.452E+02 -.105E+03   0.218E+02 0.530E+02 0.123E+03   -.456E+01 -.627E+01 -.143E+02
   -.332E+02 -.421E+02 -.824E+02   0.404E+02 0.501E+02 0.985E+02   -.589E+01 -.646E+01 -.130E+02
   -.303E+02 -.512E+02 -.896E+02   0.372E+02 0.594E+02 0.106E+03   -.557E+01 -.663E+01 -.133E+02
   -.312E+02 -.505E+02 -.881E+02   0.386E+02 0.582E+02 0.105E+03   -.598E+01 -.618E+01 -.134E+02
   -.344E+02 -.459E+02 -.925E+02   0.419E+02 0.544E+02 0.109E+03   -.611E+01 -.684E+01 -.130E+02
   -.284E+02 -.450E+02 -.858E+02   0.355E+02 0.529E+02 0.102E+03   -.572E+01 -.639E+01 -.130E+02
   -.306E+02 -.474E+02 -.852E+02   0.380E+02 0.552E+02 0.101E+03   -.600E+01 -.635E+01 -.129E+02
   0.340E+02 0.433E+02 0.904E+02   -.409E+02 -.514E+02 -.107E+03   0.561E+01 0.654E+01 0.132E+02
   0.320E+02 0.471E+02 0.840E+02   -.393E+02 -.549E+02 -.100E+03   0.588E+01 0.630E+01 0.131E+02
   0.413E+02 0.608E+02 0.902E+02   -.485E+02 -.703E+02 -.105E+03   0.582E+01 0.769E+01 0.121E+02
   0.328E+02 0.459E+02 0.883E+02   -.406E+02 -.537E+02 -.104E+03   0.638E+01 0.629E+01 0.129E+02
   0.252E+02 0.399E+02 0.891E+02   -.324E+02 -.477E+02 -.105E+03   0.581E+01 0.633E+01 0.130E+02
   0.303E+02 0.471E+02 0.794E+02   -.377E+02 -.549E+02 -.955E+02   0.605E+01 0.631E+01 0.130E+02
   0.280E+02 0.508E+02 0.893E+02   -.355E+02 -.586E+02 -.105E+03   0.604E+01 0.632E+01 0.130E+02
   0.280E+02 0.483E+02 0.907E+02   -.344E+02 -.585E+02 -.106E+03   0.512E+01 0.832E+01 0.122E+02
   -.103E+03 -.431E+01 0.997E+01   0.121E+03 0.622E+01 -.124E+02   -.145E+02 -.156E+01 0.191E+01
   -.594E+02 -.112E+02 -.829E+02   0.783E+02 0.121E+02 0.811E+02   -.154E+02 -.703E+00 0.159E+01
   -.103E+03 -.841E+00 0.107E+02   0.121E+03 0.279E+01 -.133E+02   -.142E+02 -.159E+01 0.204E+01
   -.103E+03 -.255E+01 0.639E+01   0.120E+03 0.437E+01 -.874E+01   -.142E+02 -.148E+01 0.188E+01
   -.101E+03 -.162E+00 0.893E+01   0.117E+03 0.554E+00 -.108E+02   -.130E+02 -.336E+00 0.146E+01
   -.103E+03 -.232E+01 0.911E+01   0.121E+03 0.360E+01 -.118E+02   -.143E+02 -.104E+01 0.213E+01
   -.992E+02 -.522E+00 0.104E+02   0.117E+03 0.210E+01 -.128E+02   -.141E+02 -.129E+01 0.194E+01
   -.101E+03 -.154E+01 0.106E+02   0.118E+03 0.347E+01 -.133E+02   -.141E+02 -.157E+01 0.215E+01
   0.106E+03 -.158E+01 -.828E+01   -.124E+03 -.178E+00 0.109E+02   0.143E+02 0.143E+01 -.209E+01
   0.103E+03 0.387E+01 -.103E+02   -.121E+03 -.568E+01 0.129E+02   0.140E+02 0.148E+01 -.205E+01
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 -----------------------------------------------------------------------------------------------
   0.285E+00 -.127E+01 0.134E+01   -.405E-12 0.426E-12 0.167E-12   0.180E+00 0.749E+00 -.891E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59872      2.70011      4.97920         0.001766      0.051143      0.002628
      1.61169     -1.00112     11.88130        -0.004133      0.003560      0.007712
      1.83985     10.12706      4.95655         0.035532     -0.034263     -0.010640
     -0.20412      6.49422     11.87171        -0.038258     -0.018574      0.005452
     10.92770      2.64831      4.98586        -0.001221      0.002793      0.008438
      8.94814     -0.97798     11.85714         0.004241      0.026682     -0.006032
      9.11361     10.13680      4.98760        -0.027066     -0.014547      0.005291
      7.17758      6.48087     11.83876         0.052603     -0.038712      0.002327
     -0.06456      1.23100      1.90906        -0.003069     -0.002358      0.024243
     -2.03741     -2.43610      8.79600        -0.000394      0.004102      0.002610
     -1.87175      8.71196      1.87841         0.006201     -0.016105     -0.005932
     -3.84966      5.08740      8.78217         0.001890     -0.004446     -0.006535
      7.26904      1.22623      1.91634         0.008089      0.002855      0.006937
      5.29387     -2.41019      8.80855         0.003481      0.008009      0.025982
      5.46881      8.73592      1.89353         0.001183     -0.004650     -0.003795
      3.47759      5.04451      8.76976         0.010586     -0.047642     -0.014347
      1.85649     -5.25241     12.34013        -0.007616     -0.003149      0.005935
      2.03399      5.94776      5.46930        -0.000514      0.006353      0.000502
      0.05468      2.29464     12.33864         0.002697      0.000905      0.000440
     11.18926     -1.59476      5.45819        -0.005015      0.000326     -0.002405
      9.20331     -5.20127     12.34920        -0.002888      0.008112      0.003416
      9.36110      5.93475      5.46122         0.003047      0.000332     -0.003336
      7.38124      2.28209     12.34211        -0.003212     -0.000417      0.003909
     -0.29728      5.45174      1.41964         0.001176     -0.000167      0.000213
     -2.27985      1.81295      8.29770         0.003466     -0.000955      0.002857
     -2.12421     12.95903      1.39016        -0.002377     -0.001911     -0.006168
     -4.09202      9.29878      8.30103         0.003949      0.004995     -0.003699
      7.02031      5.44453      1.42712        -0.000255     -0.002021      0.002612
      5.04256      1.78589      8.30481        -0.001493     -0.004878     -0.009742
      5.22730     12.96439      1.41941        -0.005748      0.000150      0.001113
      3.23483      9.35586      8.26547         0.007446      0.008773     -0.001523
      3.82955      5.40462      1.16811         0.005093     -0.003601      0.011926
      1.84030      1.76477      8.06356        -0.006670     -0.003312     -0.003065
      2.03116     12.90116      1.17110         0.024050     -0.001866     -0.002594
      0.02802      9.28714      8.03456         0.009700     -0.004161      0.006088
     11.15731      5.39636      1.17198         0.008586      0.003841      0.000161
      9.18518      1.74618      8.06255         0.016433     -0.005374     -0.015738
      9.34685     12.91508      1.16477        -0.012906      0.005714     -0.002018
      7.36943      9.24398      8.06029         0.003546      0.008604     -0.002807
     -0.28579     -1.50930      5.71918        -0.004570      0.007140      0.000455
     -2.26935     -5.16839     12.56584         0.001040     -0.005392      0.001072
     -2.09750      5.98444      5.70539         0.002991      0.007764     -0.002294
     -4.07450      2.33846     12.58296         0.029184     -0.007708      0.000501
      7.11629     -1.53123      5.71397        -0.001775      0.003395     -0.004864
      5.03634     -5.17136     12.59937        -0.024167     -0.005710      0.007539
      5.22804      5.98561      5.71401        -0.008283     -0.004417     -0.009551
      3.24871      2.33860     12.58314        -0.017851      0.006567      0.004839
      3.77471      2.43289      1.05297         0.007172     -0.007682      0.007462
      1.74650     -1.21945      8.03089        -0.000906     -0.005312     -0.004505
      1.97532      9.92677      1.07448         0.015937      0.002998      0.001431
     -0.01942      6.29859      7.95548         0.014557      0.001710     -0.000735
     11.09760      2.40283      1.08379         0.003186     -0.010748     -0.007654
      9.17013     -1.23369      7.96665         0.000058     -0.002669     -0.009261
      9.30207      9.92683      1.07436        -0.026358     -0.001701      0.017898
      7.31481      6.26814      7.95646         0.009808      0.003396     -0.010644
     -0.23105      1.46675      5.80808        -0.009052      0.002886      0.012604
     -2.22365     -2.18578     12.67725        -0.007461      0.000688      0.004859
     -2.05440      8.96215      5.80295         0.011623      0.013686      0.007843
     -4.02439      5.31588     12.67959         0.022205      0.013669      0.001494
      7.08925      1.45194      5.81690         0.008195     -0.007384     -0.017852
      5.09989     -2.19468     12.69084        -0.010981     -0.004432      0.012914
      5.29484      8.97000      5.79915        -0.005209      0.001638     -0.002512
      3.29536      5.31574     12.68345        -0.024572     -0.002276      0.012408
      3.62451     -0.19269      2.67141         0.006852     -0.004481      0.000047
      1.63277     -3.85223      9.63284         0.004971     -0.002432      0.002912
      1.83194      7.32036      2.74332        -0.001039      0.000969      0.007489
     -0.15342      3.69409      9.62381         0.004805     -0.002920     -0.000528
     10.95733     -0.20596      2.74615        -0.021882      0.000729     -0.008883
      8.98210     -3.84725      9.60716        -0.004089      0.003727     -0.004873
      9.15583      7.31604      2.74390        -0.003991     -0.005167     -0.002325
      7.17364      3.65785      9.62592         0.000921      0.000377     -0.014412
     -0.09187      4.07131      4.13763         0.004293      0.007296      0.001746
     -2.07573      0.42455     11.01119         0.010843     -0.002525      0.000380
     -1.95443     11.56237      4.10887        -0.002555      0.007917      0.005122
     -3.87918      7.92618     11.01469         0.009276     -0.000028     -0.007190
      7.22547      4.06266      4.14524         0.003156     -0.004587     -0.001553
      5.24849      0.41279     11.02252        -0.029565      0.003682      0.001146
      5.48458     11.57383      4.12495        -0.015690      0.000252     -0.007996
      3.40480      7.92987     11.02570        -0.009081      0.006727      0.010473
     -1.79757     -1.97873      5.84182        -0.007603      0.005217      0.003370
     -3.79765     -5.62247     12.70188         0.007292      0.000716      0.000459
     -3.62256      5.54214      5.84212         0.005297      0.005520      0.000950
     -5.60051      1.89641     12.72086        -0.017210     -0.001428     -0.001077
      5.59919     -2.02728      5.87091        -0.004390      0.009052      0.003288
      3.52234     -5.64128     12.72751         0.000625      0.011509      0.011158
      3.69924      5.54807      5.85634         0.012514     -0.000274     -0.003641
      1.72201      1.90093     12.71872         0.011004      0.000071      0.001528
      5.35652      5.84298      1.03435        -0.009988     -0.006658      0.003323
      3.37403      2.17597      7.92575         0.010604      0.007682     -0.000414
      3.55563     13.34658      1.04623        -0.014996     -0.004123     -0.002643
      1.56449      9.70840      7.90441         0.009914     -0.005272      0.013073
     12.68409      5.83681      1.03650        -0.004211      0.005697     -0.006542
     10.70457      2.20701      7.91198        -0.013913     -0.003292      0.003207
     10.86974     13.36669      1.01530         0.002419     -0.000466     -0.009041
      8.89235      9.69215      7.92665        -0.007575     -0.005076     -0.001418
      3.89385      1.36742      2.28166        -0.012321     -0.000161      0.009470
      1.83743     -2.26204      9.26262        -0.000963     -0.003334      0.003182
      2.09798      8.88612      2.31545         0.003176     -0.002871     -0.003287
      0.10010      5.26706      9.20617         0.005131     -0.006019     -0.002158
     11.22522      1.36184      2.31914        -0.000891      0.001625      0.002409
      9.27700     -2.28883      9.20018         0.007894      0.013150     -0.002595
      9.41901      8.88306      2.31390         0.002378      0.003172     -0.004980
      7.44123      5.22171      9.19211        -0.001869     -0.006725      0.004116
     -0.34580      2.50311      4.56421        -0.001329      0.012466     -0.002260
     -2.34408     -1.14146     11.44020         0.002809     -0.006216      0.005230
     -2.19361     10.01157      4.55851         0.008638      0.016958     -0.001273
     -4.16197      6.36749     11.45116         0.001677     -0.008158     -0.005420
      6.96392      2.49599      4.57882         0.000320      0.003239      0.000694
      4.97547     -1.15195     11.45309        -0.000329      0.011720     -0.007091
      5.18911     10.01610      4.56141        -0.001522     -0.005977     -0.001614
      3.18342      6.37303     11.43838        -0.004345      0.013001     -0.003033
      5.03845      2.34153      0.10434        -0.009252     -0.015108      0.014984
      3.05316     -1.33219      7.11588        -0.003323     -0.012803      0.004448
      3.23530      9.86162      0.11289        -0.006868     -0.000685      0.004479
      1.24796      6.22237      7.00167         0.004141      0.002562      0.009410
     12.34988      2.29294      0.10255        -0.011443     -0.020833     -0.006010
     10.41927     -1.33266      6.99699        -0.007570      0.005208      0.000802
     10.56296      9.84490      0.11584         0.018889     -0.001813     -0.013485
      8.56966      6.20064      6.98963        -0.012165     -0.000192      0.011730
     -1.49006      1.54418      6.76787         0.007546      0.003068     -0.002765
     -3.48189     -2.11605     13.64337         0.003079     -0.005770     -0.010818
     -3.30898      9.04114      6.76587         0.006318      0.013446      0.001118
     -5.28719      5.38461     13.63828        -0.009434      0.001601     -0.007662
      5.82078      1.51245      6.76922        -0.011681      0.000021      0.005610
      3.84673     -2.12706     13.65909         0.009565      0.003202     -0.009773
      4.02615      9.06529      6.75341         0.003849     -0.003650     -0.007633
      2.03292      5.41682     13.63419         0.012487     -0.006892     -0.015111
      4.85970     -1.08330      2.12350        -0.015789      0.004346     -0.000415
      2.87864     -4.67211      8.96642        -0.004804      0.005483      0.011346
      3.05699      6.44903      2.11586         0.005402     -0.012871      0.000987
      1.08465      2.84311      8.98609         0.005148     -0.007463      0.000610
     12.18279     -1.07367      2.11393         0.009570     -0.008049     -0.002905
     10.19469     -4.74890      9.01149        -0.006826     -0.000778     -0.005079
     10.38318      6.44133      2.11804         0.004622     -0.008556     -0.001474
      8.40203      2.77962      9.01315        -0.011519      0.012574      0.012315
     -1.32409      4.93581      4.76141        -0.003010      0.011745     -0.007865
     -3.30616      1.29076     11.63547        -0.015294      0.008359      0.013287
     -3.09661     12.48589      4.77523        -0.004904      0.002071     -0.013135
     -5.10167      8.81778     11.62444        -0.005055     -0.001422      0.007037
      5.99468      4.93162      4.77044        -0.003885      0.000221      0.001483
      4.02239      1.29275     11.63808         0.015743     -0.012923     -0.018530
      4.28460     12.47925      4.75361        -0.004739     -0.008210     -0.002861
      2.21370      8.81397     11.64790        -0.006395     -0.008513      0.001790
      3.69157     -0.20386      4.29689        -0.004328     -0.005608     -0.003428
      1.74060     -3.92499     11.22408        -0.006418      0.001785      0.003528
      1.92007      7.27745      4.34274         0.000098      0.003196     -0.003790
     -0.06228      3.63371     11.22121         0.002142     -0.000353     -0.000722
     11.04700     -0.25994      4.34235        -0.001524     -0.000538      0.008018
      9.03283     -3.91082     11.20952         0.005549      0.010113     -0.007589
      9.24529      7.27026      4.34177        -0.001465     -0.001703     -0.001289
      7.25185      3.61835     11.22471         0.000935     -0.001420      0.007317
     -0.17485      4.11560      2.53845         0.002205      0.000144     -0.004665
     -2.15681      0.47550      9.41331         0.000930     -0.001200      0.000259
     -2.01865     11.63094      2.52141        -0.008545      0.000592     -0.015224
     -3.95831      7.96454      9.41695         0.000082      0.001366     -0.000045
      7.13422      4.10775      2.54676         0.000548      0.000053     -0.002770
      5.16641      0.45185      9.42319        -0.000009     -0.001577      0.001098
      5.38468     11.62501      2.52847        -0.005945     -0.000818      0.006448
      3.39242      8.02626      9.42624         0.023296      0.022707      0.012006
      3.66934      3.89344      1.75255         0.000646     -0.004770      0.005824
      1.65087      0.26578      8.67384         0.007394     -0.002004     -0.006096
      1.86093     11.40001      1.76440        -0.002582     -0.011689     -0.003399
     -0.13533      7.78199      8.62338         0.002387     -0.004215      0.006718
     11.00960      3.88004      1.74824         0.012216      0.001326     -0.010200
      9.06269      0.23446      8.65192        -0.005027      0.007725      0.004699
      9.19920     11.40692      1.74725         0.001178     -0.000724     -0.004084
      7.20350      7.73874      8.64983        -0.004465     -0.011337      0.000105
     -0.11953     -0.00909      5.12606        -0.004188      0.003223      0.000806
     -2.12612     -3.65881     11.98516         0.005941     -0.004105      0.000051
     -1.93675      7.49508      5.11771         0.004343      0.007042      0.002626
     -3.90897      3.84655     11.99682        -0.000284     -0.006127     -0.002094
      7.20114     -0.02168      5.12764         0.007886      0.006099      0.000060
      5.20346     -3.67217     12.00649        -0.000057      0.005181      0.005689
      5.38729      7.49382      5.12733         0.001749     -0.005713     -0.005311
      3.40452      3.85096     11.99499        -0.000079      0.001712     -0.002006
      1.31267      4.54051      4.73314        -0.004776      0.003863     -0.002602
     -0.66948      0.88887     11.60439        -0.004997     -0.002832     -0.000666
     -0.49681     11.98970      4.68701        -0.008147      0.011591     -0.010359
     -2.46991      8.37632     11.61260        -0.007621     -0.007357     -0.004674
      8.63472      4.52805      4.72853         0.002238     -0.000016      0.001247
      6.65831      0.87227     11.60982         0.009381      0.010262      0.001410
      6.89708     12.02065      4.71539         0.002344      0.001955      0.006501
      4.84375      8.41006     11.58763        -0.010478      0.011445      0.013157
      2.21368     -0.67376      2.12699        -0.008552     -0.008778     -0.009660
      0.23580     -4.33295      9.03545        -0.000061      0.001830      0.003840
      0.42180      6.85795      2.15779        -0.001912     -0.002222     -0.002870
     -1.55571      3.22086      9.03092         0.000586     -0.001596      0.001608
      9.54785     -0.66252      2.15343         0.013902      0.007380      0.006731
      7.56557     -4.29448      9.01944         0.006324      0.029419     -0.014708
      7.74657      6.85105      2.15924         0.004572      0.000645     -0.000706
      5.76598      3.19549      9.03246         0.006501     -0.001344      0.001366
      1.17051      1.76458      6.57861         0.005178      0.007951      0.000079
     -0.82285     -1.88383     13.44647        -0.005341     -0.006383      0.003298
     -0.65292      9.30866      6.55319         0.010986     -0.001240      0.003348
     -2.62980      5.63592     13.45658        -0.014101     -0.005663     -0.019014
      8.48605      1.75325      6.58970         0.002381      0.003675      0.009552
      6.50507     -1.89249     13.45138        -0.001569      0.007335     -0.006191
      6.68474      9.27279      6.58346         0.001855     -0.004039     -0.002942
      4.69202      5.64666     13.44221         0.004281      0.004316      0.007784
      2.37544      2.11517      0.29004        -0.004524     -0.004334     -0.002682
      0.39224     -1.53402      7.19861        -0.002791      0.002685     -0.001746
      0.57633      9.61984      0.30583        -0.014209     -0.005772     -0.012711
     -1.41150      5.97488      7.18289         0.005722      0.001236     -0.004561
      9.70295      2.09272      0.30971        -0.014694      0.003109      0.009907
      7.77512     -1.54254      7.19604         0.001633      0.004356      0.004875
      7.90156      9.62638      0.30308         0.012666     -0.000878      0.004332
      5.91064      5.96431      7.19327         0.003136     -0.003673      0.003890
      3.85285     -1.57985      5.49123         0.000913     -0.001198      0.002327
 -----------------------------------------------------------------------------------
    total drift:                               -0.029289      0.006454     -0.006422


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18173904 eV

  energy  without entropy=    -2095.15352957  energy(sigma->0) =    -2095.16763430

 d Force = 0.7883863E-03[ 0.461E-03, 0.112E-02]  d Energy = 0.7935812E-03-0.519E-05
 d Force = 0.1846594E+00[ 0.182E+00, 0.187E+00]  d Ewald  = 0.1846594E+00 0.199E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9363: real time      2.9485


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.248E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7845
 eigenvalue spectrum of G is  5.0162  0.1946  0.1428


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.6216: real time      6.7959
    FEWALD:  cpu time      0.0135: real time      0.0136
    ORTHCH:  cpu time      0.7035: real time      0.7083
    POTLOK:  cpu time      2.9302: real time      2.9427
    EDDIAG:  cpu time     83.4772: real time     83.9336
    CHARGE:  cpu time      0.2593: real time      0.2605
 writing wavefunctions
     LOOP+:  cpu time   1962.0611: real time   1981.3121


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2453
    SETDIJ:  cpu time      2.6931: real time      2.7070
    TRIAL :  cpu time     85.4303: real time     85.9481
    CORREC:  cpu time     86.3945: real time     86.9301
    CHARGE:  cpu time      0.2586: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.0353: real time    176.1053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9214425E-02  (-0.8129617E-02)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9844798 magnetization       3.5737472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.90295559
  -exchange      EXHF   =      4799.94279173
  -V(xc)+E(xc)   XCENC  =      1966.99516643
  PAW double counting   =    318879.65217936  -318002.12410504
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27154733
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17252375 eV

  energy without entropy =    -2095.14431427  energy(sigma->0) =    -2095.15841901
  exchange ACFDT corr.  =        -0.61180526  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2469: real time      0.2482
    SETDIJ:  cpu time      2.6995: real time      2.7110
    TRIAL :  cpu time     85.4378: real time     85.9110
    CORREC:  cpu time     86.4250: real time     86.9348
    CHARGE:  cpu time      0.2602: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    175.0804: real time    176.0800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8144063E-02  (-0.1616343E-02)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9845814 magnetization       3.5737381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.89681480
  -exchange      EXHF   =      4799.93896382
  -V(xc)+E(xc)   XCENC  =      1966.99360595
  PAW double counting   =    318877.23612240  -317999.70989264
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27859924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18066781 eV

  energy without entropy =    -2095.15245833  energy(sigma->0) =    -2095.16656307
  exchange ACFDT corr.  =        -0.61211317  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2475
    SETDIJ:  cpu time      2.6906: real time      2.7020
    TRIAL :  cpu time     85.3587: real time     85.8295
    CORREC:  cpu time     86.4025: real time     86.9010
    CHARGE:  cpu time      0.2597: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    174.9690: real time    175.9543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1616313E-02  (-0.2414601E-03)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846185 magnetization       3.5737050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94230837
  -exchange      EXHF   =      4799.94236745
  -V(xc)+E(xc)   XCENC  =      1966.99503457
  PAW double counting   =    318882.21279956  -318004.68578706
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24033696
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18228413 eV

  energy without entropy =    -2095.15407465  energy(sigma->0) =    -2095.16817939
  exchange ACFDT corr.  =        -0.61214390  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2461
    SETDIJ:  cpu time      2.6972: real time      2.7082
    TRIAL :  cpu time     85.3423: real time     85.8113
    CORREC:  cpu time     86.5131: real time     87.0688
    CHARGE:  cpu time      0.2580: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.0659: real time    176.1083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2413801E-03  (-0.5657577E-04)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846229 magnetization       3.5736841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94161368
  -exchange      EXHF   =      4799.94234263
  -V(xc)+E(xc)   XCENC  =      1966.99491351
  PAW double counting   =    318883.00204803  -318005.47509126
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24107142
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18252551 eV

  energy without entropy =    -2095.15431603  energy(sigma->0) =    -2095.16842077
  exchange ACFDT corr.  =        -0.61218857  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2471
    SETDIJ:  cpu time      2.6914: real time      2.7026
    TRIAL :  cpu time     85.3302: real time     85.8045
    CORREC:  cpu time     86.5835: real time     87.0682
    CHARGE:  cpu time      0.2606: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    175.1196: real time    176.0949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5651785E-04  (-0.1426019E-04)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846380 magnetization       3.5736764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.93910371
  -exchange      EXHF   =      4799.94224613
  -V(xc)+E(xc)   XCENC  =      1966.99481152
  PAW double counting   =    318882.80633775  -318005.27921450
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24360591
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18258202 eV

  energy without entropy =    -2095.15437255  energy(sigma->0) =    -2095.16847728
  exchange ACFDT corr.  =        -0.61224122  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2463
    SETDIJ:  cpu time      2.6942: real time      2.7051
    TRIAL :  cpu time     85.3671: real time     85.8412
    CORREC:  cpu time     86.6075: real time     87.0842
    CHARGE:  cpu time      0.2581: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time    175.1838: real time    176.1602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426041E-04  (-0.4818542E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846453 magnetization       3.5736720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94094964
  -exchange      EXHF   =      4799.94246009
  -V(xc)+E(xc)   XCENC  =      1966.99489171
  PAW double counting   =    318882.50663726  -318004.97944911
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24213329
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18259628 eV

  energy without entropy =    -2095.15438681  energy(sigma->0) =    -2095.16849155
  exchange ACFDT corr.  =        -0.61228084  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2469
    SETDIJ:  cpu time      2.6945: real time      2.7054
    TRIAL :  cpu time     85.4319: real time     85.9068
    CORREC:  cpu time     87.2816: real time     87.7721
    CHARGE:  cpu time      0.2584: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.9234: real time    176.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4818122E-05  (-0.2006705E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846452 magnetization       3.5736675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94176401
  -exchange      EXHF   =      4799.94249088
  -V(xc)+E(xc)   XCENC  =      1966.99489399
  PAW double counting   =    318882.37862089  -318004.85144504
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24134451
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18260110 eV

  energy without entropy =    -2095.15439162  energy(sigma->0) =    -2095.16849636
  exchange ACFDT corr.  =        -0.61231537  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2466
    SETDIJ:  cpu time      2.6935: real time      2.7045
    TRIAL :  cpu time     89.4500: real time     92.1366
    CORREC:  cpu time     86.7975: real time     87.2757
    CHARGE:  cpu time      0.2622: real time      0.2637
    --------------------------------------------
      LOOP:  cpu time    179.4496: real time    182.6312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2006485E-05  (-0.1000573E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846470 magnetization       3.5736634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94210403
  -exchange      EXHF   =      4799.94250629
  -V(xc)+E(xc)   XCENC  =      1966.99488648
  PAW double counting   =    318882.43966284  -318004.91246465
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24103673
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18260311 eV

  energy without entropy =    -2095.15439363  energy(sigma->0) =    -2095.16849837
  exchange ACFDT corr.  =        -0.61234993  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2466
    SETDIJ:  cpu time      2.6989: real time      2.7099
    TRIAL :  cpu time     85.6841: real time     86.1440
    CORREC:  cpu time     86.7097: real time     87.1873
    CHARGE:  cpu time      0.2641: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    175.6032: real time    176.5621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000443E-05  (-0.4400616E-06)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846505 magnetization       3.5736625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94184244
  -exchange      EXHF   =      4799.94251861
  -V(xc)+E(xc)   XCENC  =      1966.99487757
  PAW double counting   =    318882.54539750  -318005.01818919
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24131285
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18260411 eV

  energy without entropy =    -2095.15439463  energy(sigma->0) =    -2095.16849937
  exchange ACFDT corr.  =        -0.61238444  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2452
    SETDIJ:  cpu time      2.9471: real time      2.9605
    TRIAL :  cpu time     98.6231: real time    101.9100
    CORREC:  cpu time     86.3009: real time     86.7486
    EDDIAG:  cpu time     83.0513: real time     83.4738
    CHARGE:  cpu time      0.2572: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    271.4244: real time    275.6094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4403310E-06  (-0.1947176E-06)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9846525 magnetization       3.5736630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.21356293
  -Hartree energ DENC   =    -27111.94193774
  -exchange      EXHF   =      4799.94260612
  -V(xc)+E(xc)   XCENC  =      1966.99488976
  PAW double counting   =    318882.60051362  -318005.07332654
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24125663
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18260455 eV

  energy without entropy =    -2095.15439507  energy(sigma->0) =    -2095.16849981
  exchange ACFDT corr.  =        -0.61241244  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9173


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2730       2  -5.0968       3  -5.2834       4  -5.1764       5  -5.1242
       6  -5.1716       7  -5.1376       8  -5.2778       9  -5.2533      10  -5.1539
      11  -5.1675      12  -5.0879      13  -5.2032      14  -5.2213      15  -5.1092
      16  -5.2699      17 -70.7298      18 -70.7442      19 -70.6994      20 -70.7339
      21 -71.2149      22 -70.6862      23 -70.6924      24 -70.7295      25 -70.6880
      26 -70.8811      27 -70.7360      28 -70.7035      29 -70.7289      30 -70.7879
      31 -71.0882      32 -81.9794      33 -82.0269      34 -82.0812      35 -82.1024
      36 -82.0021      37 -81.9630      38 -82.0320      39 -82.0151      40 -82.0985
      41 -82.0848      42 -81.9695      43 -81.9390      44 -82.0731      45 -82.1632
      46 -81.9827      47 -81.9819      48 -82.0667      49 -82.1416      50 -81.9636
      51 -81.9923      52 -82.1487      53 -81.9987      54 -81.9553      55 -81.9552
      56 -81.9787      57 -81.9786      58 -82.0955      59 -81.9990      60 -81.9984
      61 -81.9869      62 -82.0389      63 -82.1365      64 -82.0273      65 -81.6618
      66 -81.6236      67 -81.6202      68 -81.6645      69 -81.8299      70 -81.6040
      71 -81.6072      72 -81.6246      73 -81.5721      74 -82.0718      75 -81.6496
      76 -81.6132      77 -81.6158      78 -81.6643      79 -82.2995      80 -63.4622
      81 -63.6398      82 -63.3728      83 -63.3755      84 -63.8322      85 -63.5296
      86 -63.4230      87 -63.3812      88 -63.3919      89 -63.4390      90 -63.4809
      91 -63.6155      92 -63.4158      93 -63.3710      94 -63.4968      95 -63.4245
      96 -64.5196      97 -64.3353      98 -64.2365      99 -64.2377     100 -64.3179
     101 -64.3653     102 -64.2143     103 -64.2257     104 -64.2382     105 -64.2079
     106 -64.5730     107 -64.2591     108 -64.2391     109 -64.2424     110 -64.2902
     111 -64.6797     112 -63.3868     113 -63.8827     114 -63.2979     115 -63.3458
     116 -63.7284     117 -63.3482     118 -63.2861     119 -63.2911     120 -63.3066
     121 -63.3286     122 -63.3826     123 -63.3932     124 -63.3457     125 -63.3079
     126 -63.4813     127 -63.4176     128 -64.3889     129 -64.2066     130 -64.1181
     131 -64.1469     132 -64.1653     133 -64.2408     134 -64.1211     135 -64.0980
     136 -64.1096     137 -64.0726     138 -64.4409     139 -64.1837     140 -64.1194
     141 -64.1156     142 -64.2097     143 -64.5849     144 -64.3099     145 -63.1078
     146 -63.1058     147 -63.0809     148 -63.1174     149 -63.4638     150 -63.0569
     151 -63.0746     152 -63.1018     153 -63.0391     154 -63.4119     155 -63.1005
     156 -63.0746     157 -63.0913     158 -63.1321     159 -64.1242     160 -64.1777
     161 -64.2651     162 -64.1752     163 -64.1830     164 -64.2252     165 -64.1420
     166 -64.1423     167 -64.1499     168 -64.2004     169 -64.1730     170 -64.1642
     171 -64.1133     172 -64.2158     173 -64.2241     174 -64.1477     175 -64.2016
     176 -63.0948     177 -63.0325     178 -64.3740     179 -63.1218     180 -63.0533
     181 -63.0635     182 -63.1133     183 -64.5918     184 -63.4001     185 -63.1123
     186 -63.0803     187 -63.0545     188 -63.1216     189 -63.3642     190 -63.0492
     191 -63.0823     192 -64.2396     193 -64.2108     194 -64.3171     195 -64.2806
     196 -64.2146     197 -64.2150     198 -64.2552     199 -64.3174     200 -64.3079
     201 -64.3809     202 -64.1828     203 -64.2005     204 -64.3797     205 -64.2847
     206 -64.1945     207 -64.2025     208 -42.7257



 E-fermi :  -1.2945     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2621579241

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8267      1.00000
      2     -23.7574      1.00000
      3     -23.7154      1.00000
      4     -23.6934      1.00000
      5     -23.5992      1.00000
      6     -23.5899      1.00000
      7     -23.5503      1.00000
      8     -23.5460      1.00000
      9     -23.4740      1.00000
     10     -23.3797      1.00000
     11     -23.3377      1.00000
     12     -23.2857      1.00000
     13     -23.2741      1.00000
     14     -23.2563      1.00000
     15     -23.2417      1.00000
     16     -23.2215      1.00000
     17     -23.0502      1.00000
     18     -23.0289      1.00000
     19     -23.0189      1.00000
     20     -22.9959      1.00000
     21     -22.9915      1.00000
     22     -22.9794      1.00000
     23     -22.9651      1.00000
     24     -22.9554      1.00000
     25     -22.9515      1.00000
     26     -22.9420      1.00000
     27     -22.9269      1.00000
     28     -22.9227      1.00000
     29     -22.7055      1.00000
     30     -22.6226      1.00000
     31     -22.5763      1.00000
     32     -22.5459      1.00000
     33     -22.4502      1.00000
     34     -22.4019      1.00000
     35     -22.3755      1.00000
     36     -22.3440      1.00000
     37     -22.3391      1.00000
     38     -22.3351      1.00000
     39     -22.3167      1.00000
     40     -22.3107      1.00000
     41     -22.2953      1.00000
     42     -22.2866      1.00000
     43     -22.2705      1.00000
     44     -22.2565      1.00000
     45     -22.1448      1.00000
     46     -21.9821      1.00000
     47     -21.9451      1.00000
     48     -21.9039      1.00000
     49     -21.8636      1.00000
     50     -21.8575      1.00000
     51     -21.8558      1.00000
     52     -21.8433      1.00000
     53     -21.8239      1.00000
     54     -21.8190      1.00000
     55     -21.8179      1.00000
     56     -21.8144      1.00000
     57     -21.8119      1.00000
     58     -21.7935      1.00000
     59     -21.7915      1.00000
     60     -21.7900      1.00000
     61     -21.7840      1.00000
     62     -21.7718      1.00000
     63     -21.7644      1.00000
     64     -21.7549      1.00000
     65     -21.7435      1.00000
     66     -21.7408      1.00000
     67     -21.7311      1.00000
     68     -21.6027      1.00000
     69     -21.5856      1.00000
     70     -21.5272      1.00000
     71     -21.4982      1.00000
     72     -21.4823      1.00000
     73     -21.4544      1.00000
     74     -21.4399      1.00000
     75     -21.4120      1.00000
     76     -21.4042      1.00000
     77     -21.3865      1.00000
     78     -21.3766      1.00000
     79     -21.3612      1.00000
     80     -21.3545      1.00000
     81     -21.3267      1.00000
     82     -21.3155      1.00000
     83     -21.2867      1.00000
     84     -21.2818      1.00000
     85     -21.2772      1.00000
     86     -21.2614      1.00000
     87     -21.2443      1.00000
     88     -21.1541      1.00000
     89     -21.1434      1.00000
     90     -21.0870      1.00000
     91     -21.0771      1.00000
     92     -21.0644      1.00000
     93     -21.0522      1.00000
     94     -21.0402      1.00000
     95     -21.0323      1.00000
     96     -21.0127      1.00000
     97     -20.9994      1.00000
     98     -20.9884      1.00000
     99     -20.9811      1.00000
    100     -20.9738      1.00000
    101     -20.9684      1.00000
    102     -20.9609      1.00000
    103     -20.9539      1.00000
    104     -20.9488      1.00000
    105     -20.9347      1.00000
    106     -20.9073      1.00000
    107     -20.9070      1.00000
    108     -20.9030      1.00000
    109     -20.8920      1.00000
    110     -20.8882      1.00000
    111     -20.8784      1.00000
    112     -20.8723      1.00000
    113     -20.8664      1.00000
    114     -20.8655      1.00000
    115     -20.8272      1.00000
    116     -20.8150      1.00000
    117     -20.7345      1.00000
    118     -20.7281      1.00000
    119     -20.6884      1.00000
    120     -20.6707      1.00000
    121     -20.6500      1.00000
    122     -20.6447      1.00000
    123     -20.5459      1.00000
    124     -20.5428      1.00000
    125     -20.5138      1.00000
    126     -20.4978      1.00000
    127     -20.4777      1.00000
    128     -20.4696      1.00000
    129     -13.5610      1.00000
    130     -13.5587      1.00000
    131     -13.5508      1.00000
    132     -13.5429      1.00000
    133     -13.5340      1.00000
    134     -13.5314      1.00000
    135     -13.5241      1.00000
    136     -13.5224      1.00000
    137     -13.5135      1.00000
    138     -13.5045      1.00000
    139     -13.5015      1.00000
    140     -13.4981      1.00000
    141     -13.4906      1.00000
    142     -13.4862      1.00000
    143     -13.4840      1.00000
    144     -13.4763      1.00000
    145     -13.4751      1.00000
    146     -13.4634      1.00000
    147     -13.4585      1.00000
    148     -13.4573      1.00000
    149     -13.4513      1.00000
    150     -13.4458      1.00000
    151     -13.4361      1.00000
    152     -13.4326      1.00000
    153     -13.4300      1.00000
    154     -13.4267      1.00000
    155     -13.4255      1.00000
    156     -13.4153      1.00000
    157     -13.4092      1.00000
    158     -13.4039      1.00000
    159     -13.4021      1.00000
    160     -13.3923      1.00000
    161     -13.3880      1.00000
    162     -13.3825      1.00000
    163     -13.3802      1.00000
    164     -13.3787      1.00000
    165     -13.3777      1.00000
    166     -13.3710      1.00000
    167     -13.3675      1.00000
    168     -13.3665      1.00000
    169     -13.3566      1.00000
    170     -13.3508      1.00000
    171     -13.3417      1.00000
    172     -13.3382      1.00000
    173     -13.3285      1.00000
    174     -13.3157      1.00000
    175     -13.3023      1.00000
    176     -13.2920      1.00000
    177     -11.5787      1.00000
    178     -11.4727      1.00000
    179     -11.3954      1.00000
    180     -11.3708      1.00000
    181     -10.9652      1.00000
    182     -10.9561      1.00000
    183     -10.8619      1.00000
    184     -10.8423      1.00000
    185     -10.8217      1.00000
    186     -10.8072      1.00000
    187     -10.7501      1.00000
    188     -10.7202      1.00000
    189     -10.6762      1.00000
    190     -10.6053      1.00000
    191     -10.5674      1.00000
    192     -10.5211      1.00000
    193     -10.2170      1.00000
    194     -10.1561      1.00000
    195     -10.1281      1.00000
    196     -10.0976      1.00000
    197     -10.0413      1.00000
    198     -10.0028      1.00000
    199      -9.9684      1.00000
    200      -9.9634      1.00000
    201      -9.9322      1.00000
    202      -9.8321      1.00000
    203      -9.8038      1.00000
    204      -9.7716      1.00000
    205      -9.5592      1.00000
    206      -9.4835      1.00000
    207      -9.3227      1.00000
    208      -9.2663      1.00000
    209      -9.0714      1.00000
    210      -9.0534      1.00000
    211      -9.0353      1.00000
    212      -8.9397      1.00000
    213      -8.8933      1.00000
    214      -8.8456      1.00000
    215      -8.8319      1.00000
    216      -8.8083      1.00000
    217      -8.8070      1.00000
    218      -8.7799      1.00000
    219      -8.7611      1.00000
    220      -8.7446      1.00000
    221      -8.6419      1.00000
    222      -8.5763      1.00000
    223      -8.4731      1.00000
    224      -8.4010      1.00000
    225      -8.3558      1.00000
    226      -8.2002      1.00000
    227      -8.1863      1.00000
    228      -8.1478      1.00000
    229      -8.0617      1.00000
    230      -8.0426      1.00000
    231      -7.9911      1.00000
    232      -7.9852      1.00000
    233      -7.9710      1.00000
    234      -7.9469      1.00000
    235      -7.9107      1.00000
    236      -7.8978      1.00000
    237      -7.8878      1.00000
    238      -7.8595      1.00000
    239      -7.8371      1.00000
    240      -7.8168      1.00000
    241      -7.8058      1.00000
    242      -7.7859      1.00000
    243      -7.7703      1.00000
    244      -7.7158      1.00000
    245      -7.7140      1.00000
    246      -7.6892      1.00000
    247      -7.6610      1.00000
    248      -7.6380      1.00000
    249      -7.5900      1.00000
    250      -7.5547      1.00000
    251      -7.5394      1.00000
    252      -7.5255      1.00000
    253      -7.5175      1.00000
    254      -7.4672      1.00000
    255      -7.4439      1.00000
    256      -7.4046      1.00000
    257      -7.3994      1.00000
    258      -7.3926      1.00000
    259      -7.3390      1.00000
    260      -7.3333      1.00000
    261      -7.2825      1.00000
    262      -7.2087      1.00000
    263      -6.8946      1.00000
    264      -6.8550      1.00000
    265      -6.8376      1.00000
    266      -6.8046      1.00000
    267      -6.7755      1.00000
    268      -6.7732      1.00000
    269      -6.7413      1.00000
    270      -6.7371      1.00000
    271      -6.7015      1.00000
    272      -6.6971      1.00000
    273      -6.6736      1.00000
    274      -6.6498      1.00000
    275      -6.6394      1.00000
    276      -6.5982      1.00000
    277      -6.5965      1.00000
    278      -6.5658      1.00000
    279      -6.5494      1.00000
    280      -6.5435      1.00000
    281      -6.5185      1.00000
    282      -6.4827      1.00000
    283      -6.4641      1.00000
    284      -6.4322      1.00000
    285      -6.4136      1.00000
    286      -6.3957      1.00000
    287      -6.3862      1.00000
    288      -6.3661      1.00000
    289      -6.3586      1.00000
    290      -6.3145      1.00000
    291      -6.2866      1.00000
    292      -6.2828      1.00000
    293      -6.2476      1.00000
    294      -6.2187      1.00000
    295      -6.2024      1.00000
    296      -6.1865      1.00000
    297      -6.1799      1.00000
    298      -6.1673      1.00000
    299      -6.1384      1.00000
    300      -6.1257      1.00000
    301      -6.1117      1.00000
    302      -6.0692      1.00000
    303      -6.0666      1.00000
    304      -6.0486      1.00000
    305      -6.0251      1.00000
    306      -6.0106      1.00000
    307      -5.9937      1.00000
    308      -5.9607      1.00000
    309      -5.9147      1.00000
    310      -5.8658      1.00000
    311      -5.8349      1.00000
    312      -5.7929      1.00000
    313      -5.7673      1.00000
    314      -5.7393      1.00000
    315      -5.7342      1.00000
    316      -5.6996      1.00000
    317      -5.6800      1.00000
    318      -5.5784      1.00000
    319      -5.5577      1.00000
    320      -5.5191      1.00000
    321      -5.5082      1.00000
    322      -5.4272      1.00000
    323      -5.4051      1.00000
    324      -5.3958      1.00000
    325      -5.3663      1.00000
    326      -5.3438      1.00000
    327      -5.3409      1.00000
    328      -5.2940      1.00000
    329      -5.2855      1.00000
    330      -5.2689      1.00000
    331      -5.2379      1.00000
    332      -5.2051      1.00000
    333      -5.1995      1.00000
    334      -5.1693      1.00000
    335      -5.1561      1.00000
    336      -5.1123      1.00000
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    768      12.4140      0.00000
 Fermi energy:        -1.2944559961

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7902      1.00000
      2     -23.7546      1.00000
      3     -23.7171      1.00000
      4     -23.6876      1.00000
      5     -23.5924      1.00000
      6     -23.5883      1.00000
      7     -23.5499      1.00000
      8     -23.5420      1.00000
      9     -23.4240      1.00000
     10     -23.3882      1.00000
     11     -23.3424      1.00000
     12     -23.2822      1.00000
     13     -23.2673      1.00000
     14     -23.2526      1.00000
     15     -23.2378      1.00000
     16     -23.2177      1.00000
     17     -23.0406      1.00000
     18     -23.0225      1.00000
     19     -23.0114      1.00000
     20     -23.0003      1.00000
     21     -22.9919      1.00000
     22     -22.9747      1.00000
     23     -22.9573      1.00000
     24     -22.9551      1.00000
     25     -22.9505      1.00000
     26     -22.9387      1.00000
     27     -22.9242      1.00000
     28     -22.9175      1.00000
     29     -22.6412      1.00000
     30     -22.6185      1.00000
     31     -22.5767      1.00000
     32     -22.5406      1.00000
     33     -22.4322      1.00000
     34     -22.3872      1.00000
     35     -22.3646      1.00000
     36     -22.3407      1.00000
     37     -22.3346      1.00000
     38     -22.3310      1.00000
     39     -22.3129      1.00000
     40     -22.3084      1.00000
     41     -22.2974      1.00000
     42     -22.2846      1.00000
     43     -22.2704      1.00000
     44     -22.2475      1.00000
     45     -21.9734      1.00000
     46     -21.9521      1.00000
     47     -21.9104      1.00000
     48     -21.8657      1.00000
     49     -21.8639      1.00000
     50     -21.8528      1.00000
     51     -21.8421      1.00000
     52     -21.8238      1.00000
     53     -21.8182      1.00000
     54     -21.8170      1.00000
     55     -21.8155      1.00000
     56     -21.8125      1.00000
     57     -21.7931      1.00000
     58     -21.7910      1.00000
     59     -21.7900      1.00000
     60     -21.7836      1.00000
     61     -21.7687      1.00000
     62     -21.7567      1.00000
     63     -21.7434      1.00000
     64     -21.7429      1.00000
     65     -21.7408      1.00000
     66     -21.7312      1.00000
     67     -21.6161      1.00000
     68     -21.5779      1.00000
     69     -21.5461      1.00000
     70     -21.4922      1.00000
     71     -21.4711      1.00000
     72     -21.4472      1.00000
     73     -21.4279      1.00000
     74     -21.4065      1.00000
     75     -21.3842      1.00000
     76     -21.3679      1.00000
     77     -21.3627      1.00000
     78     -21.3306      1.00000
     79     -21.3165      1.00000
     80     -21.2817      1.00000
     81     -21.2788      1.00000
     82     -21.2695      1.00000
     83     -21.2511      1.00000
     84     -21.2311      1.00000
     85     -21.1789      1.00000
     86     -21.1697      1.00000
     87     -21.1467      1.00000
     88     -21.1295      1.00000
     89     -21.0990      1.00000
     90     -21.0760      1.00000
     91     -21.0680      1.00000
     92     -21.0597      1.00000
     93     -21.0472      1.00000
     94     -21.0391      1.00000
     95     -21.0129      1.00000
     96     -21.0016      1.00000
     97     -20.9977      1.00000
     98     -20.9826      1.00000
     99     -20.9774      1.00000
    100     -20.9719      1.00000
    101     -20.9682      1.00000
    102     -20.9579      1.00000
    103     -20.9488      1.00000
    104     -20.9467      1.00000
    105     -20.9177      1.00000
    106     -20.9068      1.00000
    107     -20.9063      1.00000
    108     -20.8970      1.00000
    109     -20.8885      1.00000
    110     -20.8794      1.00000
    111     -20.8720      1.00000
    112     -20.8663      1.00000
    113     -20.8655      1.00000
    114     -20.8389      1.00000
    115     -20.8270      1.00000
    116     -20.8148      1.00000
    117     -20.7340      1.00000
    118     -20.7281      1.00000
    119     -20.6873      1.00000
    120     -20.6708      1.00000
    121     -20.6500      1.00000
    122     -20.6447      1.00000
    123     -20.5456      1.00000
    124     -20.5427      1.00000
    125     -20.5127      1.00000
    126     -20.4979      1.00000
    127     -20.4777      1.00000
    128     -20.4696      1.00000
    129     -13.5614      1.00000
    130     -13.5588      1.00000
    131     -13.5508      1.00000
    132     -13.5429      1.00000
    133     -13.5342      1.00000
    134     -13.5315      1.00000
    135     -13.5241      1.00000
    136     -13.5224      1.00000
    137     -13.5134      1.00000
    138     -13.5042      1.00000
    139     -13.5015      1.00000
    140     -13.4982      1.00000
    141     -13.4907      1.00000
    142     -13.4864      1.00000
    143     -13.4842      1.00000
    144     -13.4764      1.00000
    145     -13.4746      1.00000
    146     -13.4634      1.00000
    147     -13.4585      1.00000
    148     -13.4573      1.00000
    149     -13.4512      1.00000
    150     -13.4458      1.00000
    151     -13.4361      1.00000
    152     -13.4326      1.00000
    153     -13.4296      1.00000
    154     -13.4267      1.00000
    155     -13.4255      1.00000
    156     -13.4153      1.00000
    157     -13.4092      1.00000
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    755      12.1352      0.00000
    756      12.1425      0.00000
    757      12.1573      0.00000
    758      12.1726      0.00000
    759      12.1793      0.00000
    760      12.2224      0.00000
    761      12.2279      0.00000
    762      12.2349      0.00000
    763      12.2515      0.00000
    764      12.2614      0.00000
    765      12.2827      0.00000
    766      12.2973      0.00000
    767      12.3435      0.00000
    768      12.4036      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.748   0.048  -0.146  -0.760  -0.054   0.135  -0.012   0.002   0.012  -0.007   0.026  -0.005   0.004
  0.048   2.591  -0.013  -0.054  -0.615   0.009  -0.072   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.013   2.515   0.135   0.009  -0.541   0.041  -0.001  -0.018  -0.005  -0.012  -0.025   0.010
 -0.760  -0.054   0.135   0.782   0.061  -0.121   0.015   0.001  -0.009   0.004  -0.023   0.004  -0.003
 -0.054  -0.615   0.009   0.061   0.649  -0.005   0.080   0.004   0.004  -0.023   0.014   0.001   0.006
  0.135   0.009  -0.541  -0.121  -0.005   0.579  -0.045  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.012  -0.072   0.041   0.015   0.080  -0.045   0.232   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.002   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.018  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.004  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.004  -0.007   0.010  -0.003   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.005   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.005  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.005   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.005  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.023   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.663   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.695
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.777   6.953
--------------------------------------------------
tot        238.815 628.512   6.278 873.605



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.229   0.000   0.235
  184        0.000  -0.002   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.084   4.165
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.4162: real time    154.3713
    FORNL :  cpu time      0.7127: real time      0.7161
    STRESS:  cpu time      2.1185: real time      2.1291
    FORCOR:  cpu time      0.2134: real time      0.2146
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.76854-13335.39323-14533.71331   330.32810  -220.55607   892.78740
  Hartree  8697.12324  9748.58977  8666.22906   207.20328  -169.23823   709.37407
  E(xc)   -3261.07022 -3257.00376 -3259.92663    -0.99577    -0.05960     0.28482
  Local  -10021.74737-12233.04188 -9952.59644  -532.70844   394.43518 -1598.57689
  n-local  -530.43965  -581.79539  -550.56986    13.09658     0.11283    -3.27307
  augment   651.94745   657.57479   653.59429    -3.84334     0.20911    -0.84471
  Kinetic 19621.39029 19629.43600 19621.40673   -10.80760     7.29626    -1.42494
  Fock    -3082.91808 -3078.48721 -3082.23882     0.36292    -1.34186     0.93673
  -------------------------------------------------------------------------------------
  Total     -49.26249   -52.90053   -40.59460     2.63573    10.85761    -0.73659
  in kB     -26.04216   -27.96538   -21.45996     1.39335     5.73978    -0.38939
  external pressure =      -25.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.337E+01 -.145E+02 0.319E+02   -.373E+01 0.148E+02 -.313E+02   0.266E+00 -.168E+00 -.458E+00
   0.249E+01 -.597E+01 0.201E+02   -.284E+01 0.573E+01 -.196E+02   0.263E+00 0.183E+00 -.372E+00
   -.287E+01 0.105E+02 0.291E+02   0.291E+01 -.112E+02 -.287E+02   -.427E-02 0.525E+00 -.285E+00
   -.468E+00 -.970E+01 0.303E+02   -.316E-01 0.924E+01 -.298E+02   0.337E+00 0.324E+00 -.390E+00
   0.473E+01 -.653E+01 0.309E+02   -.502E+01 0.633E+01 -.303E+02   0.207E+00 0.154E+00 -.455E+00
   0.481E+01 0.119E+01 0.244E+02   -.511E+01 -.114E+01 -.239E+02   0.225E+00 -.132E-01 -.402E+00
   0.357E+01 -.453E+01 0.280E+02   -.409E+01 0.414E+01 -.275E+02   0.358E+00 0.276E+00 -.376E+00
   0.135E+02 -.133E+02 0.261E+02   -.134E+02 0.126E+02 -.256E+02   -.774E-01 0.531E+00 -.337E+00
   -.152E+00 0.211E+01 -.204E+02   0.393E+00 -.179E+01 0.201E+02   -.180E+00 -.244E+00 0.261E+00
   -.716E+00 0.816E+01 -.280E+02   0.975E+00 -.785E+01 0.275E+02   -.191E+00 -.225E+00 0.341E+00
   -.343E+01 0.780E+01 -.274E+02   0.372E+01 -.775E+01 0.267E+02   -.214E+00 -.462E-01 0.517E+00
   -.344E+01 0.535E+01 -.261E+02   0.376E+01 -.510E+01 0.256E+02   -.233E+00 -.186E+00 0.403E+00
   -.760E+01 0.200E+01 -.224E+02   0.797E+01 -.165E+01 0.220E+02   -.269E+00 -.257E+00 0.332E+00
   -.157E+02 0.150E+02 -.495E+02   0.159E+02 -.145E+02 0.491E+02   -.163E+00 -.338E+00 0.269E+00
   -.389E+01 0.790E+01 -.267E+02   0.423E+01 -.765E+01 0.261E+02   -.252E+00 -.193E+00 0.409E+00
   -.346E+01 -.769E+01 -.323E+02   0.385E+01 0.740E+01 0.316E+02   -.277E+00 0.178E+00 0.532E+00
   -.135E+02 -.480E+01 -.587E+01   0.126E+02 0.444E+01 0.499E+01   0.930E+00 0.391E+00 0.915E+00
   -.114E+02 -.749E+01 -.639E+01   0.107E+02 0.680E+01 0.553E+01   0.748E+00 0.751E+00 0.901E+00
   -.121E+02 -.729E+01 -.607E+01   0.113E+02 0.654E+01 0.528E+01   0.789E+00 0.811E+00 0.822E+00
   -.111E+02 -.798E+01 -.487E+01   0.106E+02 0.731E+01 0.417E+01   0.553E+00 0.734E+00 0.731E+00
   -.116E+02 -.556E+01 -.667E+01   0.116E+02 0.607E+01 0.637E+01   0.217E-01 -.509E+00 0.302E+00
   -.119E+02 -.612E+01 -.519E+01   0.112E+02 0.547E+01 0.440E+01   0.783E+00 0.710E+00 0.820E+00
   -.116E+02 -.674E+01 -.555E+01   0.108E+02 0.611E+01 0.482E+01   0.795E+00 0.687E+00 0.746E+00
   0.125E+02 0.799E+01 0.641E+01   -.118E+02 -.732E+01 -.559E+01   -.792E+00 -.730E+00 -.861E+00
   0.129E+02 0.531E+01 0.561E+01   -.121E+02 -.472E+01 -.481E+01   -.781E+00 -.647E+00 -.830E+00
   0.147E+02 0.700E+01 0.919E+01   -.142E+02 -.632E+01 -.893E+01   -.585E+00 -.744E+00 -.282E+00
   0.130E+02 0.865E+01 0.541E+01   -.123E+02 -.800E+01 -.454E+01   -.748E+00 -.707E+00 -.907E+00
   0.117E+02 0.707E+01 0.487E+01   -.109E+02 -.637E+01 -.412E+01   -.848E+00 -.759E+00 -.780E+00
   0.960E+01 0.196E+01 0.245E+01   -.883E+01 -.133E+01 -.162E+01   -.814E+00 -.682E+00 -.860E+00
   0.118E+02 0.708E+01 0.726E+01   -.110E+02 -.640E+01 -.642E+01   -.877E+00 -.740E+00 -.879E+00
   0.126E+02 0.117E+02 0.167E+01   -.118E+02 -.102E+02 -.181E+01   -.814E+00 -.165E+01 0.159E+00
   -.187E+02 -.127E+02 -.179E+02   0.209E+02 0.131E+02 0.174E+02   -.216E+01 -.407E+00 0.498E+00
   -.155E+02 -.176E+02 -.218E+02   0.177E+02 0.182E+02 0.211E+02   -.213E+01 -.560E+00 0.638E+00
   -.226E+02 -.117E+02 -.115E+02   0.250E+02 0.115E+02 0.108E+02   -.237E+01 0.176E+00 0.731E+00
   -.191E+02 -.570E+01 -.225E+02   0.210E+02 0.569E+01 0.221E+02   -.183E+01 -.157E-02 0.408E+00
   -.185E+02 -.103E+02 -.187E+02   0.207E+02 0.109E+02 0.181E+02   -.212E+01 -.519E+00 0.687E+00
   -.191E+02 -.141E+02 -.174E+02   0.214E+02 0.145E+02 0.169E+02   -.221E+01 -.391E+00 0.491E+00
   -.171E+02 -.118E+02 -.154E+02   0.193E+02 0.120E+02 0.150E+02   -.205E+01 -.283E+00 0.345E+00
   -.188E+02 -.105E+02 -.186E+02   0.211E+02 0.106E+02 0.180E+02   -.225E+01 -.151E+00 0.598E+00
   0.281E+02 0.111E+02 0.179E+02   -.310E+02 -.111E+02 -.173E+02   0.281E+01 -.217E-01 -.598E+00
   0.211E+02 0.116E+02 0.179E+02   -.227E+02 -.117E+02 -.175E+02   0.155E+01 0.128E+00 -.446E+00
   0.193E+02 0.133E+02 0.187E+02   -.215E+02 -.138E+02 -.181E+02   0.217E+01 0.448E+00 -.586E+00
   0.188E+02 0.123E+02 0.182E+02   -.209E+02 -.127E+02 -.177E+02   0.200E+01 0.395E+00 -.458E+00
   -.328E+00 0.994E+01 0.189E+02   -.126E+01 -.103E+02 -.182E+02   0.157E+01 0.400E+00 -.728E+00
   0.187E+02 0.116E+02 0.175E+02   -.214E+02 -.113E+02 -.166E+02   0.261E+01 -.238E+00 -.907E+00
   0.181E+02 0.106E+02 0.182E+02   -.201E+02 -.109E+02 -.176E+02   0.202E+01 0.321E+00 -.602E+00
   0.182E+02 0.110E+02 0.171E+02   -.205E+02 -.116E+02 -.164E+02   0.221E+01 0.550E+00 -.659E+00
   -.713E+01 0.602E+01 -.235E+02   0.961E+01 -.551E+01 0.206E+02   -.245E+01 -.522E+00 0.287E+01
   0.560E+01 0.505E+01 -.387E+02   -.359E+01 -.514E+01 0.369E+02   -.200E+01 0.850E-01 0.176E+01
   -.971E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.197E+02   -.228E+01 -.754E-01 0.262E+01
   -.918E+01 0.892E+01 -.268E+02   0.114E+02 -.897E+01 0.242E+02   -.219E+01 0.479E-01 0.261E+01
   -.960E+01 0.660E+01 -.252E+02   0.113E+02 -.647E+01 0.233E+02   -.163E+01 -.120E+00 0.187E+01
   -.128E+02 0.728E+01 -.288E+02   0.149E+02 -.702E+01 0.259E+02   -.210E+01 -.248E+00 0.289E+01
   -.665E+01 0.103E+02 -.250E+02   0.904E+01 -.103E+02 0.223E+02   -.233E+01 -.792E-01 0.264E+01
   -.775E+01 0.986E+01 -.250E+02   0.101E+02 -.974E+01 0.224E+02   -.232E+01 -.134E+00 0.259E+01
   0.131E+02 -.141E+02 0.260E+02   -.155E+02 0.141E+02 -.234E+02   0.241E+01 0.461E-01 -.258E+01
   0.911E+01 -.909E+01 0.234E+02   -.114E+02 0.910E+01 -.209E+02   0.227E+01 -.175E-01 -.247E+01
   0.100E+02 -.330E+01 0.257E+02   -.125E+02 0.253E+01 -.226E+02   0.244E+01 0.769E+00 -.305E+01
   0.623E+01 -.916E+01 0.273E+02   -.868E+01 0.882E+01 -.251E+02   0.241E+01 0.321E+00 -.226E+01
   0.176E+01 -.169E+02 0.246E+02   -.405E+01 0.168E+02 -.220E+02   0.226E+01 0.698E-01 -.252E+01
   0.719E+01 -.891E+01 0.232E+02   -.957E+01 0.897E+01 -.204E+02   0.235E+01 -.479E-01 -.271E+01
   0.662E+01 -.659E+01 0.252E+02   -.861E+01 0.634E+01 -.229E+02   0.197E+01 0.239E+00 -.230E+01
   0.781E+01 -.999E+01 0.278E+02   -.101E+02 0.912E+01 -.244E+02   0.226E+01 0.854E+00 -.335E+01
   0.217E+01 -.249E+02 0.595E+01   -.544E+01 0.233E+02 -.591E+01   0.320E+01 0.155E+01 -.526E-01
   0.872E+00 -.992E+01 -.160E+02   -.430E+01 0.798E+01 0.183E+02   0.338E+01 0.191E+01 -.225E+01
   0.611E+00 -.134E+02 -.113E+02   -.383E+01 0.116E+02 0.132E+02   0.316E+01 0.183E+01 -.182E+01
   0.148E+01 -.179E+02 -.134E+02   -.482E+01 0.159E+02 0.153E+02   0.329E+01 0.200E+01 -.192E+01
   0.546E+00 -.188E+02 -.118E+02   -.377E+01 0.167E+02 0.138E+02   0.317E+01 0.204E+01 -.197E+01
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 -----------------------------------------------------------------------------------------------
   0.192E+00 -.133E+01 0.141E+01   -.373E-12 -.107E-13 -.361E-12   0.298E+00 0.792E+00 -.997E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59877      2.70153      4.97928         0.001555      0.049552      0.002588
      1.61158     -1.00103     11.88151        -0.003922      0.002637      0.006729
      1.84084     10.12610      4.95624         0.033898     -0.032664     -0.009053
     -0.20518      6.49371     11.87185        -0.038010     -0.017894      0.004150
     10.92767      2.64839      4.98609        -0.000947      0.003120      0.008265
      8.94825     -0.97722     11.85697         0.002896      0.027732     -0.005732
      9.11286     10.13640      4.98774        -0.026405     -0.014260      0.005939
      7.17904      6.47978     11.83882         0.051792     -0.039160      0.003036
     -0.06464      1.23094      1.90973        -0.002627     -0.003338      0.022971
     -2.03743     -2.43598      8.79608        -0.000579      0.003643      0.002641
     -1.87158      8.71152      1.87822         0.004978     -0.014443     -0.006952
     -3.84962      5.08728      8.78200         0.000986     -0.004387     -0.005596
      7.26927      1.22633      1.91653         0.007299      0.003586      0.006814
      5.29397     -2.40996      8.80929         0.003629      0.008811      0.025719
      5.46885      8.73578      1.89344         0.001517     -0.005310     -0.003191
      3.47790      5.04318      8.76936         0.011598     -0.046178     -0.012668
      1.85625     -5.25247     12.34027        -0.009274     -0.003927      0.003262
      2.03399      5.94792      5.46931         0.000455      0.003964      0.003357
      0.05473      2.29465     12.33865         0.002104      0.000019     -0.000110
     11.18909     -1.59474      5.45814        -0.002085      0.000671      0.001558
      9.20333     -5.20103     12.34923         0.003122      0.007323     -0.001494
      9.36115      5.93475      5.46117         0.003176      0.002054      0.002944
      7.38118      2.28209     12.34219        -0.001006      0.002224     -0.002087
     -0.29721      5.45173      1.41960        -0.004344     -0.001019     -0.003575
     -2.27979      1.81293      8.29778        -0.000157      0.000043      0.000792
     -2.12432     12.95896      1.38999        -0.000190     -0.002661     -0.011174
     -4.09192      9.29892      8.30094         0.000796      0.003816     -0.001456
      7.02032      5.44448      1.42716        -0.000518     -0.000809     -0.000872
      5.04255      1.78575      8.30460         0.002179     -0.001956      0.000208
      5.22722     12.96441      1.41945        -0.003449      0.001358     -0.003678
      3.23512      9.35612      8.26546         0.007875      0.006894      0.001958
      3.82960      5.40446      1.16832        -0.003166     -0.010162      0.006284
      1.84028      1.76469      8.06346         0.004263     -0.000577     -0.002564
      2.03157     12.90096      1.17100        -0.021391      0.009368     -0.000771
      0.02824      9.28715      8.03483         0.006184     -0.006824      0.000710
     11.15740      5.39644      1.17194         0.009623     -0.002178     -0.008117
      9.18535      1.74598      8.06227        -0.003406      0.017097      0.014858
      9.34648     12.91520      1.16478         0.022105     -0.007557     -0.016610
      7.36931      9.24410      8.06033         0.009981     -0.004644     -0.007984
     -0.28594     -1.50923      5.71918        -0.003042      0.007868     -0.003456
     -2.26921     -5.16849     12.56591        -0.007234     -0.005487     -0.000602
     -2.09738      5.98462      5.70532         0.001391      0.012590      0.000183
     -4.07408      2.33832     12.58302        -0.018997      0.004601     -0.011857
      7.11614     -1.53124      5.71388         0.005796      0.009614      0.002254
      5.03590     -5.17143     12.59949        -0.008682      0.000351      0.008293
      5.22800      5.98556      5.71378        -0.002024     -0.000607      0.006441
      3.24847      2.33872     12.58321         0.009164     -0.001196     -0.006089
      3.77463      2.43280      1.05324         0.002586     -0.014650      0.002373
      1.74660     -1.21958      8.03066        -0.011874     -0.007316      0.010653
      1.97561      9.92673      1.07446        -0.012076     -0.000471      0.000001
     -0.01915      6.29854      7.95553         0.008620      0.005151     -0.000508
     11.09750      2.40251      1.08369         0.005365      0.006490     -0.009085
      9.17009     -1.23368      7.96660        -0.000965      0.006589     -0.007817
      9.30163      9.92682      1.07467         0.024532     -0.000147     -0.014791
      7.31486      6.26819      7.95627         0.003035     -0.004491      0.008502
     -0.23115      1.46687      5.80827         0.004860      0.006831     -0.004609
     -2.22367     -2.18579     12.67728        -0.008989     -0.008574      0.005912
     -2.05410      8.96252      5.80305         0.008459      0.011984      0.007541
     -4.02411      5.31606     12.67958        -0.004214     -0.011326     -0.006690
      7.08935      1.45187      5.81661        -0.002764     -0.000472      0.008473
      5.09978     -2.19477     12.69100         0.000289      0.010433      0.000108
      5.29474      8.96999      5.79900         0.004288     -0.004195      0.003955
      3.29496      5.31584     12.68357         0.011198     -0.001744      0.001659
      3.62459     -0.19275      2.67151        -0.016654     -0.011491     -0.009912
      1.63284     -3.85220      9.63295         0.000584     -0.006415      0.002488
      1.83199      7.32042      2.74343        -0.006901     -0.009718     -0.002997
     -0.15323      3.69404      9.62379        -0.001641     -0.006003     -0.003937
     10.95711     -0.20595      2.74604        -0.001048      0.001280      0.004343
      8.98194     -3.84703      9.60694         0.012496      0.008575      0.002702
      9.15579      7.31597      2.74382         0.010861     -0.003630      0.003541
      7.17372      3.65796      9.62555        -0.007571     -0.013509      0.018342
     -0.09183      4.07150      4.13765        -0.001255      0.007296     -0.005121
     -2.07562      0.42442     11.01132        -0.003155      0.004302     -0.006820
     -1.95446     11.56267      4.10896        -0.009077      0.005276     -0.020165
     -3.87906      7.92616     11.01458        -0.005587     -0.004155     -0.007614
      7.22548      4.06256      4.14517         0.007085      0.003327      0.004064
      5.24796      0.41280     11.02265         0.023246      0.002589     -0.020418
      5.48427     11.57374      4.12479        -0.000850      0.005612      0.009672
      3.40455      7.93012     11.02598        -0.001827      0.000341      0.003886
     -1.79769     -1.97856      5.84193        -0.011024      0.003012      0.003450
     -3.79761     -5.62248     12.70189         0.006830      0.002889      0.000549
     -3.62247      5.54228      5.84215         0.005233      0.006163      0.000994
     -5.60078      1.89638     12.72082         0.009554     -0.000659     -0.001293
      5.59928     -2.02699      5.87101        -0.014488      0.005615      0.001612
      3.52218     -5.64100     12.72784        -0.008022      0.006079      0.010882
      3.69936      5.54802      5.85624         0.004238     -0.000508     -0.004899
      1.72218      1.90091     12.71875        -0.003631     -0.003287      0.001997
      5.35634      5.84282      1.03443         0.000378     -0.005495      0.003939
      3.37417      2.17616      7.92575        -0.000222      0.006566     -0.001295
      3.55532     13.34650      1.04615         0.010805     -0.000032     -0.002977
      1.56470      9.70825      7.90475         0.010200     -0.003411      0.011120
     12.68405      5.83697      1.03633         0.002744      0.006024     -0.005455
     10.70446      2.20699      7.91204        -0.001360     -0.000866      0.001002
     10.86990     13.36670      1.01506        -0.020301     -0.000119     -0.006473
      8.89230      9.69205      7.92660        -0.005787     -0.003399      0.000166
      3.89353      1.36727      2.28200        -0.010688      0.008545      0.006146
      1.83739     -2.26221      9.26277        -0.001126      0.006833     -0.003613
      2.09807      8.88600      2.31539         0.004866      0.000034     -0.003824
      0.10024      5.26693      9.20608         0.005656     -0.007349      0.000141
     11.22519      1.36191      2.31918        -0.002292     -0.005036      0.006101
      9.27722     -2.28849      9.20010         0.008400      0.005963      0.001127
      9.41906      8.88307      2.31383         0.000134     -0.003951      0.003810
      7.44117      5.22146      9.19224        -0.000616      0.016937     -0.010209
     -0.34584      2.50337      4.56421        -0.001625      0.007987      0.003905
     -2.34399     -1.14154     11.44030         0.003325     -0.002374      0.002649
     -2.19336     10.01188      4.55859         0.009278      0.015637      0.000968
     -4.16190      6.36733     11.45096         0.003684     -0.002244     -0.008220
      6.96393      2.49603      4.57882         0.000693      0.003494     -0.002459
      4.97544     -1.15167     11.45293        -0.003602     -0.009226      0.006576
      5.18907     10.01598      4.56135        -0.002548     -0.002023     -0.004720
      3.18329      6.37320     11.43847        -0.006183      0.011877     -0.000942
      5.03842      2.34108      0.10457        -0.010924     -0.012971      0.018892
      3.05295     -1.33252      7.11611         0.010926     -0.013397     -0.012048
      3.23518      9.86161      0.11296         0.006046     -0.001225     -0.004694
      1.24818      6.22243      7.00183         0.008462      0.002377      0.005692
     12.34961      2.29236      0.10235        -0.013151     -0.019791     -0.001483
     10.41917     -1.33253      6.99690        -0.007554      0.006024      0.000505
     10.56331      9.84487      0.11563        -0.014310      0.001130      0.017608
      8.56953      6.20062      6.98977         0.000004     -0.001547     -0.000726
     -1.48995      1.54428      6.76788        -0.000060      0.004236      0.004342
     -3.48200     -2.11619     13.64327         0.003318     -0.004948     -0.010343
     -3.30882      9.04150      6.76590         0.006238      0.013288     -0.002617
     -5.28731      5.38466     13.63797        -0.003632      0.002896     -0.009376
      5.82057      1.51243      6.76925         0.004120     -0.002282     -0.012306
      3.84680     -2.12696     13.65901        -0.001246      0.003886     -0.000420
      4.02615      9.06521      6.75329         0.002008     -0.002731     -0.007559
      2.03304      5.41665     13.63398        -0.011818     -0.004144      0.007757
      4.85936     -1.08324      2.12344         0.004612     -0.010975     -0.013425
      2.87872     -4.67216      8.96654        -0.005744      0.006647      0.013728
      3.05709      6.44874      2.11594        -0.001624     -0.005429      0.008057
      1.08474      2.84294      8.98614         0.003640     -0.006407      0.002182
     12.18297     -1.07384      2.11389        -0.008312      0.007718      0.010493
     10.19463     -4.74903      9.01124        -0.017203      0.011173      0.004762
     10.38333      6.44106      2.11799        -0.006632      0.001714      0.007617
      8.40180      2.77988      9.01340         0.016399     -0.013693     -0.011868
     -1.32415      4.93614      4.76120         0.000445      0.009294     -0.010054
     -3.30638      1.29081     11.63566         0.003574     -0.010164     -0.002567
     -3.09682     12.48602      4.77490        -0.005122      0.004168     -0.005703
     -5.10173      8.81769     11.62457         0.003160     -0.007840      0.000313
      5.99459      4.93160      4.77046         0.002683     -0.007032     -0.005537
      4.02262      1.29257     11.63772        -0.018969      0.015280      0.007846
      4.28435     12.47913      4.75360        -0.003633     -0.010457     -0.005856
      2.21342      8.81380     11.64798        -0.016601     -0.001374      0.008659
      3.69146     -0.20400      4.29674        -0.003669     -0.007795      0.008598
      1.74042     -3.92496     11.22423        -0.005597     -0.000507      0.005914
      1.92007      7.27751      4.34272         0.000828      0.004591     -0.000378
     -0.06222      3.63367     11.22122         0.002811     -0.000505      0.000893
     11.04694     -0.25995      4.34252        -0.003602      0.002573     -0.005713
      9.03299     -3.91058     11.20942         0.004585      0.008903     -0.011649
      9.24525      7.27020      4.34177        -0.000856      0.000100     -0.005079
      7.25186      3.61831     11.22492        -0.000647      0.003064     -0.013027
     -0.17479      4.11562      2.53830         0.002973     -0.000452      0.001784
     -2.15678      0.47551      9.41323         0.000595     -0.002421      0.010958
     -2.01888     11.63096      2.52101        -0.006584     -0.003812      0.005478
     -3.95830      7.96459      9.41690         0.000572      0.002791     -0.001971
      7.13425      4.10774      2.54671         0.000335     -0.000974     -0.001603
      5.16640      0.45184      9.42307        -0.001900     -0.003099      0.004658
      5.38450     11.62503      2.52856        -0.006296      0.001385     -0.004122
      3.39305      8.02689      9.42652         0.020417      0.021186      0.011028
      3.66937      3.89319      1.75271         0.001338      0.001788      0.008154
      1.65108      0.26576      8.67367         0.006179     -0.006612     -0.006403
      1.86089     11.39997      1.76430        -0.000005     -0.013851     -0.002664
     -0.13526      7.78192      8.62357         0.003286     -0.004062      0.006445
     11.00994      3.88013      1.74796         0.010403     -0.008925     -0.009937
      9.06256      0.23465      8.65199        -0.003800     -0.002485      0.002305
      9.19920     11.40694      1.74716        -0.002941      0.000793     -0.000385
      7.20342      7.73862      8.64980        -0.002417     -0.002823     -0.001212
     -0.11965     -0.00892      5.12609        -0.004444      0.002872      0.002370
     -2.12597     -3.65894     11.98517         0.006264      0.001422      0.001059
     -1.93663      7.49536      5.11779         0.004220      0.007843      0.003836
     -3.90895      3.84644     11.99676         0.003013     -0.000481      0.000686
      7.20138     -0.02157      5.12759         0.008145     -0.001538     -0.003464
      5.20343     -3.67207     12.00668        -0.001694     -0.004644      0.005100
      5.38734      7.49368      5.12720         0.000834      0.001081     -0.006296
      3.40449      3.85097     11.99495        -0.003084      0.003762      0.001181
      1.31263      4.54067      4.73311        -0.001150      0.007060     -0.000409
     -0.66950      0.88887     11.60442        -0.001040     -0.000718      0.002425
     -0.49704     11.99001      4.68673         0.001890      0.013902     -0.006455
     -2.47005      8.37615     11.61251         0.004234      0.000735      0.001073
      8.63485      4.52810      4.72859        -0.006003     -0.004876     -0.003036
      6.65844      0.87250     11.60980        -0.011053     -0.001462     -0.007264
      6.89710     12.02070      4.71555        -0.014848     -0.006108     -0.002572
      4.84347      8.41038     11.58799        -0.010700      0.011399      0.011887
      2.21349     -0.67398      2.12674         0.007330      0.001918     -0.000814
      0.23578     -4.33291      9.03554         0.004758      0.003013      0.004548
      0.42171      6.85786      2.15769         0.008938      0.003730      0.002890
     -1.55574      3.22077      9.03093         0.007840      0.001901      0.005185
      9.54794     -0.66246      2.15348         0.000973      0.000198     -0.000353
      7.56574     -4.29366      9.01902        -0.004544      0.023297     -0.019506
      7.74664      6.85103      2.15919        -0.001214     -0.002824     -0.002263
      5.76607      3.19541      9.03246        -0.000800     -0.004136     -0.003706
      1.17060      1.76479      6.57858         0.001815      0.007552     -0.002359
     -0.82297     -1.88400     13.44662        -0.001517     -0.005472      0.008078
     -0.65260      9.30862      6.55329         0.013142      0.000529      0.008322
     -2.62994      5.63581     13.45627         0.009541     -0.002362      0.000857
      8.48609      1.75333      6.58989        -0.007450      0.002499     -0.007950
      6.50507     -1.89229     13.45130        -0.005506      0.005381     -0.004342
      6.68483      9.27270      6.58341        -0.005514     -0.004647     -0.009057
      4.69200      5.64674     13.44230        -0.009488      0.001104      0.000171
      2.37538      2.11505      0.28999         0.002858     -0.002567      0.006169
      0.39213     -1.53394      7.19855        -0.001004      0.002441     -0.000254
      0.57608      9.61970      0.30560         0.010983     -0.003089      0.011340
     -1.41127      5.97493      7.18281         0.005240      0.000514     -0.002213
      9.70258      2.09281      0.31003        -0.017597      0.000666      0.003417
      7.77507     -1.54243      7.19604        -0.000635      0.003772     -0.000131
      7.90178      9.62634      0.30311        -0.003831     -0.005086     -0.003432
      5.91072      5.96421      7.19334        -0.004477     -0.004019     -0.007723
      3.85283     -1.57989      5.49127         0.000004      0.000024      0.004310
 -----------------------------------------------------------------------------------
    total drift:                               -0.004414     -0.006069     -0.044995


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18260455 eV

  energy  without entropy=    -2095.15439507  energy(sigma->0) =    -2095.16849981

 d Force = 0.8582288E-03[ 0.562E-03, 0.115E-02]  d Energy = 0.8655058E-03-0.728E-05
 d Force =-0.7997580E-01[-0.826E-01,-0.774E-01]  d Ewald  =-0.7997551E-01-0.294E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9451: real time      2.9575


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.225E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6705
 eigenvalue spectrum of G is  4.7180  0.2579  0.0358


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0708
    FEWALD:  cpu time      0.0126: real time      0.0127
    ORTHCH:  cpu time      0.7349: real time      0.7390
    POTLOK:  cpu time      2.9385: real time      2.9525
    EDDIAG:  cpu time     83.1268: real time     83.6400
    CHARGE:  cpu time      0.2656: real time      0.2670
 writing wavefunctions
     LOOP+:  cpu time   2122.1256: real time   2146.4657


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6928: real time      2.7066
    TRIAL :  cpu time     85.3642: real time     85.8339
    CORREC:  cpu time     86.3457: real time     86.7848
    CHARGE:  cpu time      0.2628: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    174.9250: real time    175.8502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5423070E-02  (-0.4800490E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9846652 magnetization       3.5732999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.11163952
  -exchange      EXHF   =      4799.94584351
  -V(xc)+E(xc)   XCENC  =      1966.99678913
  PAW double counting   =    318876.92476949  -317999.40436983
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.41557911
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17718104 eV

  energy without entropy =    -2095.14897156  energy(sigma->0) =    -2095.16307630
  exchange ACFDT corr.  =        -0.61271707  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2468: real time      0.2482
    SETDIJ:  cpu time      2.6999: real time      2.7124
    TRIAL :  cpu time     85.3772: real time     85.8155
    CORREC:  cpu time     86.3578: real time     86.8444
    CHARGE:  cpu time      0.2586: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    174.9520: real time    175.8954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4805627E-02  (-0.1046575E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847084 magnetization       3.5733582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.35807355
  -exchange      EXHF   =      4799.95165992
  -V(xc)+E(xc)   XCENC  =      1966.99994419
  PAW double counting   =    318885.21332801  -318007.68829185
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18755867
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18198667 eV

  energy without entropy =    -2095.15377719  energy(sigma->0) =    -2095.16788193
  exchange ACFDT corr.  =        -0.61298160  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2464: real time      0.2477
    SETDIJ:  cpu time      2.6898: real time      2.7025
    TRIAL :  cpu time     85.4878: real time     85.9249
    CORREC:  cpu time     86.4176: real time     86.8819
    CHARGE:  cpu time      0.2579: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.1111: real time    176.0297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046751E-02  (-0.1609230E-03)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9846838 magnetization       3.5733534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.34818040
  -exchange      EXHF   =      4799.94926889
  -V(xc)+E(xc)   XCENC  =      1966.99843526
  PAW double counting   =    318882.46892733  -318004.94688832
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19160146
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18303342 eV

  energy without entropy =    -2095.15482394  energy(sigma->0) =    -2095.16892868
  exchange ACFDT corr.  =        -0.61296796  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2481
    SETDIJ:  cpu time      2.7007: real time      2.7118
    TRIAL :  cpu time     85.3849: real time     85.8209
    CORREC:  cpu time     89.8424: real time     92.2163
    CHARGE:  cpu time      0.2567: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    178.4324: real time    181.2678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1605541E-03  (-0.3583383E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847365 magnetization       3.5734157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.33038734
  -exchange      EXHF   =      4799.95068080
  -V(xc)+E(xc)   XCENC  =      1966.99865371
  PAW double counting   =    318881.81882726  -318004.29371597
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21425772
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18319397 eV

  energy without entropy =    -2095.15498449  energy(sigma->0) =    -2095.16908923
  exchange ACFDT corr.  =        -0.61297787  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2468: real time      0.2481
    SETDIJ:  cpu time      2.6944: real time      2.7053
    TRIAL :  cpu time     94.4967: real time     95.7582
    CORREC:  cpu time     86.4778: real time     86.9457
    CHARGE:  cpu time      0.2590: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    184.1859: real time    185.9306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3574093E-04  (-0.9339859E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847547 magnetization       3.5734539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.32850803
  -exchange      EXHF   =      4799.95165484
  -V(xc)+E(xc)   XCENC  =      1966.99895402
  PAW double counting   =    318884.19386160  -318006.66910932
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21708811
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18322971 eV

  energy without entropy =    -2095.15502023  energy(sigma->0) =    -2095.16912497
  exchange ACFDT corr.  =        -0.61299739  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2439
    SETDIJ:  cpu time      2.6942: real time      2.7055
    TRIAL :  cpu time     85.7539: real time     86.2137
    CORREC:  cpu time     86.3081: real time     86.7765
    CHARGE:  cpu time      0.2609: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time    175.2710: real time    176.2162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9296147E-05  (-0.3246417E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847389 magnetization       3.5734602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.32921424
  -exchange      EXHF   =      4799.95207027
  -V(xc)+E(xc)   XCENC  =      1966.99908166
  PAW double counting   =    318886.39189900  -318008.86758982
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21649117
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18323901 eV

  energy without entropy =    -2095.15502953  energy(sigma->0) =    -2095.16913427
  exchange ACFDT corr.  =        -0.61301127  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2453
    SETDIJ:  cpu time      2.6899: real time      2.7011
    TRIAL :  cpu time     85.7146: real time     86.1999
    CORREC:  cpu time     86.3769: real time     86.8606
    CHARGE:  cpu time      0.2618: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time    175.2882: real time    176.2832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3217530E-05  (-0.1384565E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847218 magnetization       3.5734586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.32768507
  -exchange      EXHF   =      4799.95217274
  -V(xc)+E(xc)   XCENC  =      1966.99907040
  PAW double counting   =    318887.55458084  -318010.03014682
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21823960
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18324223 eV

  energy without entropy =    -2095.15503275  energy(sigma->0) =    -2095.16913749
  exchange ACFDT corr.  =        -0.61302276  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2460
    SETDIJ:  cpu time      2.6964: real time      2.7072
    TRIAL :  cpu time     85.8832: real time     86.3824
    CORREC:  cpu time     86.3043: real time     86.7688
    CHARGE:  cpu time      0.2603: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.3897: real time    176.3798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381753E-05  (-0.6444530E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847199 magnetization       3.5734614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.32555466
  -exchange      EXHF   =      4799.95216819
  -V(xc)+E(xc)   XCENC  =      1966.99902008
  PAW double counting   =    318887.69948612  -318010.17493434
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22043428
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18324361 eV

  energy without entropy =    -2095.15503413  energy(sigma->0) =    -2095.16913887
  exchange ACFDT corr.  =        -0.61303382  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6985: real time      2.7091
    TRIAL :  cpu time     85.7225: real time     86.1839
    CORREC:  cpu time     86.4270: real time     86.8946
    EDDIAG:  cpu time     82.9143: real time     83.3516
    CHARGE:  cpu time      0.2918: real time      0.2931
    --------------------------------------------
      LOOP:  cpu time    258.3094: real time    259.6913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6453001E-06  (-0.2638047E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847251 magnetization       3.5734640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.86250433
  -Hartree energ DENC   =    -27112.32342891
  -exchange      EXHF   =      4799.95212790
  -V(xc)+E(xc)   XCENC  =      1966.99896402
  PAW double counting   =    318887.21727146  -318009.69281333
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22234999
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18324425 eV

  energy without entropy =    -2095.15503477  energy(sigma->0) =    -2095.16913951
  exchange ACFDT corr.  =        -0.61304408  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9456


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2726       2  -5.0941       3  -5.2830       4  -5.1747       5  -5.1242
       6  -5.1734       7  -5.1377       8  -5.2805       9  -5.2553      10  -5.1541
      11  -5.1703      12  -5.0899      13  -5.2009      14  -5.2206      15  -5.1053
      16  -5.2705      17 -70.7289      18 -70.7468      19 -70.6951      20 -70.7329
      21 -71.2176      22 -70.6881      23 -70.6998      24 -70.7350      25 -70.6901
      26 -70.8875      27 -70.7391      28 -70.6993      29 -70.7315      30 -70.7839
      31 -71.0880      32 -81.9748      33 -82.0277      34 -82.0818      35 -82.1053
      36 -82.0051      37 -81.9628      38 -82.0317      39 -82.0174      40 -82.0998
      41 -82.0850      42 -81.9704      43 -81.9418      44 -82.0745      45 -82.1590
      46 -81.9808      47 -81.9788      48 -82.0636      49 -82.1413      50 -81.9601
      51 -81.9934      52 -82.1475      53 -81.9970      54 -81.9544      55 -81.9543
      56 -81.9807      57 -81.9760      58 -82.0982      59 -82.0026      60 -81.9978
      61 -81.9842      62 -82.0365      63 -82.1358      64 -82.0295      65 -81.6604
      66 -81.6237      67 -81.6189      68 -81.6597      69 -81.8278      70 -81.6021
      71 -81.6121      72 -81.6263      73 -81.5702      74 -82.0717      75 -81.6507
      76 -81.6100      77 -81.6177      78 -81.6605      79 -82.2975      80 -63.4617
      81 -63.6423      82 -63.3742      83 -63.3811      84 -63.8310      85 -63.5273
      86 -63.4244      87 -63.3773      88 -63.3875      89 -63.4400      90 -63.4784
      91 -63.6164      92 -63.4213      93 -63.3726      94 -63.5018      95 -63.4283
      96 -64.5187      97 -64.3346      98 -64.2343      99 -64.2367     100 -64.3142
     101 -64.3630     102 -64.2125     103 -64.2268     104 -64.2400     105 -64.2046
     106 -64.5736     107 -64.2612     108 -64.2367     109 -64.2413     110 -64.2864
     111 -64.6779     112 -63.3858     113 -63.8811     114 -63.2930     115 -63.3484
     116 -63.7304     117 -63.3480     118 -63.2909     119 -63.2921     120 -63.3074
     121 -63.3314     122 -63.3852     123 -63.3985     124 -63.3464     125 -63.3052
     126 -63.4811     127 -63.4146     128 -64.3916     129 -64.2065     130 -64.1158
     131 -64.1467     132 -64.1604     133 -64.2405     134 -64.1214     135 -64.1013
     136 -64.1105     137 -64.0730     138 -64.4409     139 -64.1843     140 -64.1164
     141 -64.1140     142 -64.2089     143 -64.5818     144 -64.3084     145 -63.1057
     146 -63.1071     147 -63.0782     148 -63.1149     149 -63.4642     150 -63.0574
     151 -63.0820     152 -63.1049     153 -63.0402     154 -63.4151     155 -63.1029
     156 -63.0707     157 -63.0950     158 -63.1273     159 -64.1239     160 -64.1740
     161 -64.2656     162 -64.1735     163 -64.1851     164 -64.2259     165 -64.1404
     166 -64.1412     167 -64.1500     168 -64.2024     169 -64.1717     170 -64.1659
     171 -64.1172     172 -64.2168     173 -64.2205     174 -64.1450     175 -64.2007
     176 -63.0967     177 -63.0293     178 -64.3722     179 -63.1215     180 -63.0532
     181 -63.0681     182 -63.1118     183 -64.5918     184 -63.4045     185 -63.1129
     186 -63.0837     187 -63.0556     188 -63.1183     189 -63.3619     190 -63.0451
     191 -63.0861     192 -64.2411     193 -64.2064     194 -64.3203     195 -64.2826
     196 -64.2138     197 -64.2153     198 -64.2558     199 -64.3182     200 -64.3064
     201 -64.3816     202 -64.1820     203 -64.2010     204 -64.3763     205 -64.2853
     206 -64.1915     207 -64.2011     208 -42.7224



 E-fermi :  -1.2930     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2588992978

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8249      1.00000
      2     -23.7580      1.00000
      3     -23.7149      1.00000
      4     -23.6928      1.00000
      5     -23.5979      1.00000
      6     -23.5911      1.00000
      7     -23.5499      1.00000
      8     -23.5456      1.00000
      9     -23.4726      1.00000
     10     -23.3800      1.00000
     11     -23.3374      1.00000
     12     -23.2850      1.00000
     13     -23.2741      1.00000
     14     -23.2544      1.00000
     15     -23.2411      1.00000
     16     -23.2210      1.00000
     17     -23.0494      1.00000
     18     -23.0288      1.00000
     19     -23.0175      1.00000
     20     -22.9962      1.00000
     21     -22.9911      1.00000
     22     -22.9786      1.00000
     23     -22.9659      1.00000
     24     -22.9543      1.00000
     25     -22.9511      1.00000
     26     -22.9416      1.00000
     27     -22.9262      1.00000
     28     -22.9220      1.00000
     29     -22.7041      1.00000
     30     -22.6232      1.00000
     31     -22.5759      1.00000
     32     -22.5452      1.00000
     33     -22.4497      1.00000
     34     -22.4017      1.00000
     35     -22.3740      1.00000
     36     -22.3438      1.00000
     37     -22.3393      1.00000
     38     -22.3345      1.00000
     39     -22.3158      1.00000
     40     -22.3111      1.00000
     41     -22.2956      1.00000
     42     -22.2861      1.00000
     43     -22.2698      1.00000
     44     -22.2559      1.00000
     45     -22.1444      1.00000
     46     -21.9795      1.00000
     47     -21.9458      1.00000
     48     -21.9040      1.00000
     49     -21.8648      1.00000
     50     -21.8556      1.00000
     51     -21.8551      1.00000
     52     -21.8430      1.00000
     53     -21.8243      1.00000
     54     -21.8182      1.00000
     55     -21.8170      1.00000
     56     -21.8138      1.00000
     57     -21.8112      1.00000
     58     -21.7926      1.00000
     59     -21.7900      1.00000
     60     -21.7878      1.00000
     61     -21.7834      1.00000
     62     -21.7721      1.00000
     63     -21.7650      1.00000
     64     -21.7554      1.00000
     65     -21.7422      1.00000
     66     -21.7401      1.00000
     67     -21.7290      1.00000
     68     -21.6028      1.00000
     69     -21.5862      1.00000
     70     -21.5271      1.00000
     71     -21.4977      1.00000
     72     -21.4830      1.00000
     73     -21.4541      1.00000
     74     -21.4404      1.00000
     75     -21.4113      1.00000
     76     -21.4051      1.00000
     77     -21.3859      1.00000
     78     -21.3762      1.00000
     79     -21.3612      1.00000
     80     -21.3553      1.00000
     81     -21.3278      1.00000
     82     -21.3174      1.00000
     83     -21.2877      1.00000
     84     -21.2830      1.00000
     85     -21.2775      1.00000
     86     -21.2619      1.00000
     87     -21.2455      1.00000
     88     -21.1549      1.00000
     89     -21.1450      1.00000
     90     -21.0881      1.00000
     91     -21.0785      1.00000
     92     -21.0661      1.00000
     93     -21.0523      1.00000
     94     -21.0423      1.00000
     95     -21.0316      1.00000
     96     -21.0131      1.00000
     97     -21.0010      1.00000
     98     -20.9893      1.00000
     99     -20.9829      1.00000
    100     -20.9747      1.00000
    101     -20.9697      1.00000
    102     -20.9631      1.00000
    103     -20.9556      1.00000
    104     -20.9501      1.00000
    105     -20.9334      1.00000
    106     -20.9095      1.00000
    107     -20.9079      1.00000
    108     -20.9038      1.00000
    109     -20.8921      1.00000
    110     -20.8885      1.00000
    111     -20.8784      1.00000
    112     -20.8729      1.00000
    113     -20.8672      1.00000
    114     -20.8652      1.00000
    115     -20.8288      1.00000
    116     -20.8159      1.00000
    117     -20.7327      1.00000
    118     -20.7279      1.00000
    119     -20.6913      1.00000
    120     -20.6755      1.00000
    121     -20.6486      1.00000
    122     -20.6439      1.00000
    123     -20.5431      1.00000
    124     -20.5430      1.00000
    125     -20.5166      1.00000
    126     -20.5034      1.00000
    127     -20.4759      1.00000
    128     -20.4689      1.00000
    129     -13.5610      1.00000
    130     -13.5605      1.00000
    131     -13.5510      1.00000
    132     -13.5432      1.00000
    133     -13.5335      1.00000
    134     -13.5332      1.00000
    135     -13.5260      1.00000
    136     -13.5230      1.00000
    137     -13.5136      1.00000
    138     -13.5038      1.00000
    139     -13.5033      1.00000
    140     -13.4975      1.00000
    141     -13.4932      1.00000
    142     -13.4856      1.00000
    143     -13.4826      1.00000
    144     -13.4765      1.00000
    145     -13.4743      1.00000
    146     -13.4618      1.00000
    147     -13.4598      1.00000
    148     -13.4559      1.00000
    149     -13.4535      1.00000
    150     -13.4480      1.00000
    151     -13.4363      1.00000
    152     -13.4310      1.00000
    153     -13.4293      1.00000
    154     -13.4286      1.00000
    155     -13.4259      1.00000
    156     -13.4175      1.00000
    157     -13.4093      1.00000
    158     -13.4027      1.00000
    159     -13.4010      1.00000
    160     -13.3921      1.00000
    161     -13.3847      1.00000
    162     -13.3843      1.00000
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    760      12.2084      0.00000
    761      12.2127      0.00000
    762      12.2373      0.00000
    763      12.2482      0.00000
    764      12.2547      0.00000
    765      12.2673      0.00000
    766      12.2923      0.00000
    767      12.3202      0.00000
    768      12.4107      0.00000
 Fermi energy:        -1.2930325733

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7885      1.00000
      2     -23.7551      1.00000
      3     -23.7166      1.00000
      4     -23.6870      1.00000
      5     -23.5912      1.00000
      6     -23.5894      1.00000
      7     -23.5495      1.00000
      8     -23.5415      1.00000
      9     -23.4225      1.00000
     10     -23.3885      1.00000
     11     -23.3420      1.00000
     12     -23.2814      1.00000
     13     -23.2673      1.00000
     14     -23.2509      1.00000
     15     -23.2374      1.00000
     16     -23.2171      1.00000
     17     -23.0403      1.00000
     18     -23.0218      1.00000
     19     -23.0100      1.00000
     20     -23.0007      1.00000
     21     -22.9913      1.00000
     22     -22.9738      1.00000
     23     -22.9579      1.00000
     24     -22.9547      1.00000
     25     -22.9495      1.00000
     26     -22.9381      1.00000
     27     -22.9234      1.00000
     28     -22.9169      1.00000
     29     -22.6402      1.00000
     30     -22.6185      1.00000
     31     -22.5763      1.00000
     32     -22.5398      1.00000
     33     -22.4321      1.00000
     34     -22.3863      1.00000
     35     -22.3634      1.00000
     36     -22.3404      1.00000
     37     -22.3349      1.00000
     38     -22.3302      1.00000
     39     -22.3132      1.00000
     40     -22.3078      1.00000
     41     -22.2977      1.00000
     42     -22.2840      1.00000
     43     -22.2697      1.00000
     44     -22.2469      1.00000
     45     -21.9709      1.00000
     46     -21.9527      1.00000
     47     -21.9105      1.00000
     48     -21.8660      1.00000
     49     -21.8644      1.00000
     50     -21.8509      1.00000
     51     -21.8416      1.00000
     52     -21.8242      1.00000
     53     -21.8169      1.00000
     54     -21.8159      1.00000
     55     -21.8150      1.00000
     56     -21.8129      1.00000
     57     -21.7922      1.00000
     58     -21.7895      1.00000
     59     -21.7877      1.00000
     60     -21.7830      1.00000
     61     -21.7695      1.00000
     62     -21.7571      1.00000
     63     -21.7427      1.00000
     64     -21.7421      1.00000
     65     -21.7401      1.00000
     66     -21.7291      1.00000
     67     -21.6166      1.00000
     68     -21.5777      1.00000
     69     -21.5463      1.00000
     70     -21.4935      1.00000
     71     -21.4709      1.00000
     72     -21.4478      1.00000
     73     -21.4276      1.00000
     74     -21.4074      1.00000
     75     -21.3836      1.00000
     76     -21.3683      1.00000
     77     -21.3630      1.00000
     78     -21.3318      1.00000
     79     -21.3183      1.00000
     80     -21.2829      1.00000
     81     -21.2788      1.00000
     82     -21.2703      1.00000
     83     -21.2521      1.00000
     84     -21.2324      1.00000
     85     -21.1791      1.00000
     86     -21.1694      1.00000
     87     -21.1467      1.00000
     88     -21.1303      1.00000
     89     -21.0990      1.00000
     90     -21.0770      1.00000
     91     -21.0685      1.00000
     92     -21.0613      1.00000
     93     -21.0476      1.00000
     94     -21.0411      1.00000
     95     -21.0127      1.00000
     96     -21.0012      1.00000
     97     -20.9995      1.00000
     98     -20.9838      1.00000
     99     -20.9795      1.00000
    100     -20.9729      1.00000
    101     -20.9691      1.00000
    102     -20.9594      1.00000
    103     -20.9500      1.00000
    104     -20.9480      1.00000
    105     -20.9166      1.00000
    106     -20.9092      1.00000
    107     -20.9073      1.00000
    108     -20.8969      1.00000
    109     -20.8899      1.00000
    110     -20.8796      1.00000
    111     -20.8726      1.00000
    112     -20.8671      1.00000
    113     -20.8652      1.00000
    114     -20.8380      1.00000
    115     -20.8286      1.00000
    116     -20.8158      1.00000
    117     -20.7324      1.00000
    118     -20.7278      1.00000
    119     -20.6903      1.00000
    120     -20.6756      1.00000
    121     -20.6486      1.00000
    122     -20.6439      1.00000
    123     -20.5430      1.00000
    124     -20.5427      1.00000
    125     -20.5156      1.00000
    126     -20.5036      1.00000
    127     -20.4759      1.00000
    128     -20.4689      1.00000
    129     -13.5612      1.00000
    130     -13.5609      1.00000
    131     -13.5510      1.00000
    132     -13.5432      1.00000
    133     -13.5337      1.00000
    134     -13.5332      1.00000
    135     -13.5260      1.00000
    136     -13.5230      1.00000
    137     -13.5135      1.00000
    138     -13.5036      1.00000
    139     -13.5034      1.00000
    140     -13.4977      1.00000
    141     -13.4934      1.00000
    142     -13.4859      1.00000
    143     -13.4826      1.00000
    144     -13.4767      1.00000
    145     -13.4738      1.00000
    146     -13.4618      1.00000
    147     -13.4598      1.00000
    148     -13.4559      1.00000
    149     -13.4535      1.00000
    150     -13.4479      1.00000
    151     -13.4362      1.00000
    152     -13.4310      1.00000
    153     -13.4291      1.00000
    154     -13.4285      1.00000
    155     -13.4258      1.00000
    156     -13.4175      1.00000
    157     -13.4093      1.00000
    158     -13.4027      1.00000
    159     -13.4010      1.00000
    160     -13.3921      1.00000
    161     -13.3846      1.00000
    162     -13.3842      1.00000
    163     -13.3788      1.00000
    164     -13.3785      1.00000
    165     -13.3751      1.00000
    166     -13.3734      1.00000
    167     -13.3693      1.00000
    168     -13.3630      1.00000
    169     -13.3568      1.00000
    170     -13.3478      1.00000
    171     -13.3435      1.00000
    172     -13.3383      1.00000
    173     -13.3285      1.00000
    174     -13.3119      1.00000
    175     -13.2994      1.00000
    176     -13.2940      1.00000
    177     -11.5710      1.00000
    178     -11.4599      1.00000
    179     -11.3776      1.00000
    180     -11.3414      1.00000
    181     -10.9577      1.00000
    182     -10.9429      1.00000
    183     -10.8316      1.00000
    184     -10.8152      1.00000
    185     -10.8087      1.00000
    186     -10.7751      1.00000
    187     -10.7113      1.00000
    188     -10.7003      1.00000
    189     -10.6539      1.00000
    190     -10.5919      1.00000
    191     -10.5464      1.00000
    192     -10.4906      1.00000
    193     -10.1678      1.00000
    194     -10.1189      1.00000
    195     -10.0971      1.00000
    196     -10.0525      1.00000
    197     -10.0338      1.00000
    198      -9.9961      1.00000
    199      -9.9505      1.00000
    200      -9.9070      1.00000
    201      -9.8346      1.00000
    202      -9.8127      1.00000
    203      -9.7710      1.00000
    204      -9.7658      1.00000
    205      -9.2585      1.00000
    206      -9.0576      1.00000
    207      -8.9952      1.00000
    208      -8.9596      1.00000
    209      -8.9166      1.00000
    210      -8.8865      1.00000
    211      -8.8261      1.00000
    212      -8.8201      1.00000
    213      -8.7929      1.00000
    214      -8.7789      1.00000
    215      -8.7622      1.00000
    216      -8.6649      1.00000
    217      -8.6162      1.00000
    218      -8.4775      1.00000
    219      -8.4159      1.00000
    220      -8.3726      1.00000
    221      -8.2178      1.00000
    222      -8.1898      1.00000
    223      -8.1355      1.00000
    224      -8.0832      1.00000
    225      -8.0408      1.00000
    226      -8.0063      1.00000
    227      -7.9873      1.00000
    228      -7.9702      1.00000
    229      -7.9601      1.00000
    230      -7.9111      1.00000
    231      -7.8994      1.00000
    232      -7.8861      1.00000
    233      -7.8567      1.00000
    234      -7.8374      1.00000
    235      -7.8177      1.00000
    236      -7.8104      1.00000
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    239      -7.7214      1.00000
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    246      -7.5492      1.00000
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    250      -7.4523      1.00000
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    258      -7.0102      1.00000
    259      -6.8743      1.00000
    260      -6.8488      1.00000
    261      -6.8055      1.00000
    262      -6.7907      1.00000
    263      -6.7802      1.00000
    264      -6.7696      1.00000
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    266      -6.7398      1.00000
    267      -6.7198      1.00000
    268      -6.6964      1.00000
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    271      -6.6502      1.00000
    272      -6.6208      1.00000
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    276      -6.5453      1.00000
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    571       7.2167      0.00000
    572       7.2538      0.00000
    573       7.3153      0.00000
    574       7.3927      0.00000
    575       7.4239      0.00000
    576       7.5369      0.00000
    577       7.5562      0.00000
    578       7.5710      0.00000
    579       7.9472      0.00000
    580       8.2893      0.00000
    581       8.3468      0.00000
    582       8.3923      0.00000
    583       8.3984      0.00000
    584       8.4218      0.00000
    585       8.4439      0.00000
    586       8.4655      0.00000
    587       8.5631      0.00000
    588       8.5750      0.00000
    589       8.6051      0.00000
    590       8.6528      0.00000
    591       8.7023      0.00000
    592       8.7848      0.00000
    593       8.8461      0.00000
    594       8.8672      0.00000
    595       8.8821      0.00000
    596       8.9829      0.00000
    597       9.0111      0.00000
    598       9.0812      0.00000
    599       9.1188      0.00000
    600       9.1246      0.00000
    601       9.1713      0.00000
    602       9.2047      0.00000
    603       9.2378      0.00000
    604       9.2505      0.00000
    605       9.2685      0.00000
    606       9.2711      0.00000
    607       9.2905      0.00000
    608       9.2932      0.00000
    609       9.3327      0.00000
    610       9.3640      0.00000
    611       9.3738      0.00000
    612       9.4020      0.00000
    613       9.4110      0.00000
    614       9.4145      0.00000
    615       9.4181      0.00000
    616       9.4344      0.00000
    617       9.4745      0.00000
    618       9.5004      0.00000
    619       9.5037      0.00000
    620       9.5432      0.00000
    621       9.5860      0.00000
    622       9.6057      0.00000
    623       9.6167      0.00000
    624       9.6422      0.00000
    625       9.6641      0.00000
    626       9.6844      0.00000
    627       9.7050      0.00000
    628       9.7290      0.00000
    629       9.7414      0.00000
    630       9.7590      0.00000
    631       9.7774      0.00000
    632       9.7876      0.00000
    633       9.8010      0.00000
    634       9.8090      0.00000
    635       9.8176      0.00000
    636       9.8232      0.00000
    637       9.8372      0.00000
    638       9.8505      0.00000
    639       9.8747      0.00000
    640       9.8977      0.00000
    641       9.9336      0.00000
    642       9.9406      0.00000
    643       9.9527      0.00000
    644       9.9826      0.00000
    645       9.9932      0.00000
    646      10.0643      0.00000
    647      10.0949      0.00000
    648      10.1056      0.00000
    649      10.1303      0.00000
    650      10.1354      0.00000
    651      10.1828      0.00000
    652      10.2028      0.00000
    653      10.2168      0.00000
    654      10.2401      0.00000
    655      10.2638      0.00000
    656      10.2656      0.00000
    657      10.3195      0.00000
    658      10.3257      0.00000
    659      10.3302      0.00000
    660      10.3398      0.00000
    661      10.3624      0.00000
    662      10.3671      0.00000
    663      10.3879      0.00000
    664      10.3970      0.00000
    665      10.4202      0.00000
    666      10.4333      0.00000
    667      10.5065      0.00000
    668      10.5251      0.00000
    669      10.5404      0.00000
    670      10.5609      0.00000
    671      10.5673      0.00000
    672      10.5715      0.00000
    673      10.5776      0.00000
    674      10.5974      0.00000
    675      10.6115      0.00000
    676      10.6189      0.00000
    677      10.6559      0.00000
    678      10.6782      0.00000
    679      10.6883      0.00000
    680      10.7040      0.00000
    681      10.7131      0.00000
    682      10.7175      0.00000
    683      10.7558      0.00000
    684      10.7706      0.00000
    685      10.8160      0.00000
    686      10.8704      0.00000
    687      10.8956      0.00000
    688      10.8965      0.00000
    689      10.9194      0.00000
    690      10.9440      0.00000
    691      10.9508      0.00000
    692      10.9642      0.00000
    693      10.9690      0.00000
    694      11.0082      0.00000
    695      11.0163      0.00000
    696      11.0310      0.00000
    697      11.0387      0.00000
    698      11.0551      0.00000
    699      11.1304      0.00000
    700      11.1791      0.00000
    701      11.1814      0.00000
    702      11.1987      0.00000
    703      11.2141      0.00000
    704      11.2261      0.00000
    705      11.2411      0.00000
    706      11.2740      0.00000
    707      11.2773      0.00000
    708      11.3139      0.00000
    709      11.3498      0.00000
    710      11.3826      0.00000
    711      11.4047      0.00000
    712      11.4176      0.00000
    713      11.4248      0.00000
    714      11.4324      0.00000
    715      11.4737      0.00000
    716      11.4897      0.00000
    717      11.5119      0.00000
    718      11.5213      0.00000
    719      11.5325      0.00000
    720      11.5384      0.00000
    721      11.5528      0.00000
    722      11.6020      0.00000
    723      11.6071      0.00000
    724      11.6373      0.00000
    725      11.6521      0.00000
    726      11.6610      0.00000
    727      11.6766      0.00000
    728      11.6959      0.00000
    729      11.7527      0.00000
    730      11.7566      0.00000
    731      11.8090      0.00000
    732      11.8184      0.00000
    733      11.8446      0.00000
    734      11.8586      0.00000
    735      11.8609      0.00000
    736      11.8620      0.00000
    737      11.8736      0.00000
    738      11.8782      0.00000
    739      11.9138      0.00000
    740      11.9296      0.00000
    741      11.9408      0.00000
    742      11.9607      0.00000
    743      11.9665      0.00000
    744      11.9733      0.00000
    745      12.0014      0.00000
    746      12.0089      0.00000
    747      12.0184      0.00000
    748      12.0320      0.00000
    749      12.0424      0.00000
    750      12.0459      0.00000
    751      12.0661      0.00000
    752      12.0860      0.00000
    753      12.0947      0.00000
    754      12.1036      0.00000
    755      12.1350      0.00000
    756      12.1424      0.00000
    757      12.1575      0.00000
    758      12.1719      0.00000
    759      12.1786      0.00000
    760      12.2219      0.00000
    761      12.2275      0.00000
    762      12.2345      0.00000
    763      12.2506      0.00000
    764      12.2600      0.00000
    765      12.2821      0.00000
    766      12.2961      0.00000
    767      12.3408      0.00000
    768      12.4017      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.001
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.748   0.048  -0.146  -0.760  -0.054   0.135  -0.013   0.001   0.012  -0.007   0.026  -0.005   0.005
  0.048   2.591  -0.013  -0.054  -0.614   0.009  -0.072   0.001  -0.005   0.024  -0.017   0.000  -0.007
 -0.146  -0.013   2.515   0.135   0.009  -0.541   0.041  -0.001  -0.019  -0.005  -0.012  -0.025   0.010
 -0.760  -0.054   0.135   0.782   0.061  -0.121   0.016   0.001  -0.009   0.004  -0.023   0.004  -0.003
 -0.054  -0.614   0.009   0.061   0.649  -0.005   0.080   0.004   0.004  -0.023   0.014   0.001   0.006
  0.135   0.009  -0.541  -0.121  -0.005   0.580  -0.045  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.013  -0.072   0.041   0.016   0.080  -0.045   0.232   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.015  -0.010  -0.000   0.007   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.004  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.025   0.004   0.001   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.005  -0.007   0.010  -0.003   0.006  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.004  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.697
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.695
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.700   0.000   5.257
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.729   0.000   5.287
  110        1.557   3.729   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.253
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.174
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.777   6.954
--------------------------------------------------
tot        238.815 628.515   6.279 873.609



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.230   0.000   0.235
  184        0.000  -0.002   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.7092: real time    156.6421
    FORNL :  cpu time      0.7066: real time      0.7103
    STRESS:  cpu time      2.0947: real time      2.1056
    FORCOR:  cpu time      0.2126: real time      0.2137
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.77688-13336.42497-14533.32219   330.69063  -220.69001   892.70937
  Hartree  8697.18245  9748.63381  8666.50664   207.29290  -169.41669   709.45197
  E(xc)   -3261.07939 -3257.00396 -3259.93202    -0.99685    -0.06004     0.28563
  Local  -10022.68412-12232.18020 -9953.25695  -533.13511   394.76338 -1598.59794
  n-local  -530.32845  -581.88163  -550.55611    13.11493     0.11253    -3.30248
  augment   651.94062   657.57605   653.58876    -3.84386     0.20996    -0.84454
  Kinetic 19621.37365 19629.55770 19621.43521   -10.81364     7.29610    -1.41577
  Fock    -3082.92737 -3078.48757 -3082.23281     0.36563    -1.33918     0.93786
  -------------------------------------------------------------------------------------
  Total     -49.07910   -52.99039   -40.54909     2.67464    10.87605    -0.77590
  in kB     -25.94521   -28.01288   -21.43590     1.41392     5.74952    -0.41017
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.338E+01 -.143E+02 0.319E+02   -.373E+01 0.146E+02 -.313E+02   0.265E+00 -.170E+00 -.456E+00
   0.248E+01 -.595E+01 0.201E+02   -.284E+01 0.571E+01 -.196E+02   0.264E+00 0.183E+00 -.374E+00
   -.272E+01 0.103E+02 0.290E+02   0.276E+01 -.111E+02 -.286E+02   -.695E-02 0.526E+00 -.283E+00
   -.586E+00 -.975E+01 0.304E+02   0.903E-01 0.929E+01 -.299E+02   0.336E+00 0.325E+00 -.391E+00
   0.470E+01 -.655E+01 0.310E+02   -.499E+01 0.634E+01 -.303E+02   0.207E+00 0.156E+00 -.454E+00
   0.483E+01 0.128E+01 0.244E+02   -.513E+01 -.123E+01 -.239E+02   0.224E+00 -.127E-01 -.398E+00
   0.346E+01 -.458E+01 0.280E+02   -.398E+01 0.419E+01 -.275E+02   0.359E+00 0.275E+00 -.374E+00
   0.137E+02 -.135E+02 0.261E+02   -.136E+02 0.127E+02 -.256E+02   -.777E-01 0.531E+00 -.336E+00
   -.151E+00 0.211E+01 -.203E+02   0.390E+00 -.179E+01 0.200E+02   -.178E+00 -.244E+00 0.260E+00
   -.738E+00 0.820E+01 -.279E+02   0.996E+00 -.789E+01 0.275E+02   -.191E+00 -.226E+00 0.340E+00
   -.340E+01 0.775E+01 -.275E+02   0.370E+01 -.770E+01 0.268E+02   -.214E+00 -.462E-01 0.515E+00
   -.346E+01 0.532E+01 -.261E+02   0.378E+01 -.507E+01 0.256E+02   -.234E+00 -.186E+00 0.404E+00
   -.756E+01 0.204E+01 -.224E+02   0.794E+01 -.168E+01 0.220E+02   -.271E+00 -.258E+00 0.332E+00
   -.156E+02 0.150E+02 -.494E+02   0.159E+02 -.146E+02 0.491E+02   -.163E+00 -.337E+00 0.268E+00
   -.390E+01 0.788E+01 -.267E+02   0.424E+01 -.763E+01 0.261E+02   -.252E+00 -.193E+00 0.409E+00
   -.341E+01 -.790E+01 -.324E+02   0.380E+01 0.761E+01 0.317E+02   -.278E+00 0.179E+00 0.530E+00
   -.135E+02 -.482E+01 -.588E+01   0.126E+02 0.446E+01 0.500E+01   0.929E+00 0.396E+00 0.922E+00
   -.114E+02 -.750E+01 -.642E+01   0.107E+02 0.682E+01 0.556E+01   0.752E+00 0.751E+00 0.903E+00
   -.121E+02 -.728E+01 -.605E+01   0.113E+02 0.653E+01 0.526E+01   0.790E+00 0.809E+00 0.817E+00
   -.111E+02 -.796E+01 -.486E+01   0.105E+02 0.729E+01 0.415E+01   0.544E+00 0.732E+00 0.728E+00
   -.117E+02 -.559E+01 -.668E+01   0.117E+02 0.609E+01 0.637E+01   0.279E-01 -.501E+00 0.304E+00
   -.119E+02 -.611E+01 -.519E+01   0.112E+02 0.546E+01 0.440E+01   0.779E+00 0.707E+00 0.819E+00
   -.116E+02 -.676E+01 -.558E+01   0.108E+02 0.612E+01 0.485E+01   0.792E+00 0.690E+00 0.750E+00
   0.125E+02 0.799E+01 0.644E+01   -.118E+02 -.732E+01 -.561E+01   -.786E+00 -.727E+00 -.868E+00
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   -.139E+02 -.837E+01 0.150E+03   0.194E+02 0.881E+01 -.175E+03   -.446E+01 -.349E+00 0.203E+02
   -.255E+02 -.201E+02 0.151E+03   0.295E+02 0.215E+02 -.176E+03   -.322E+01 -.117E+01 0.203E+02
   -.130E+02 -.770E+01 0.144E+03   0.183E+02 0.910E+01 -.169E+03   -.428E+01 -.113E+01 0.203E+02
   -.126E+02 -.630E+01 0.148E+03   0.176E+02 0.668E+01 -.172E+03   -.402E+01 -.300E+00 0.201E+02
   -.129E+02 -.109E+02 0.147E+03   0.181E+02 0.109E+02 -.172E+03   -.421E+01 0.152E-01 0.203E+02
   -.104E+03 0.383E+02 -.536E+01   0.124E+03 -.448E+02 0.887E+01   -.161E+02 0.525E+01 -.283E+01
   -.106E+03 0.406E+02 -.902E+01   0.126E+03 -.472E+02 0.125E+02   -.162E+02 0.536E+01 -.281E+01
   -.665E+02 0.125E+03 0.436E+02   0.873E+02 -.133E+03 -.406E+02   -.169E+02 0.625E+01 -.241E+01
   -.109E+03 0.426E+02 -.557E+01   0.129E+03 -.495E+02 0.918E+01   -.162E+02 0.564E+01 -.291E+01
   -.109E+03 0.415E+02 -.435E+01   0.129E+03 -.480E+02 0.772E+01   -.163E+02 0.529E+01 -.272E+01
   -.108E+03 0.424E+02 -.876E+01   0.128E+03 -.490E+02 0.122E+02   -.163E+02 0.538E+01 -.279E+01
   -.110E+03 0.447E+02 -.481E+01   0.131E+03 -.516E+02 0.820E+01   -.167E+02 0.562E+01 -.273E+01
   -.108E+03 0.437E+02 -.649E+01   0.128E+03 -.495E+02 0.960E+01   -.162E+02 0.475E+01 -.249E+01
   0.116E+03 -.470E+02 0.217E+02   -.137E+03 0.528E+02 -.247E+02   0.171E+02 -.469E+01 0.240E+01
   0.110E+03 -.356E+02 0.406E+01   -.130E+03 0.418E+02 -.769E+01   0.162E+02 -.504E+01 0.293E+01
   0.108E+03 -.393E+02 0.701E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.263E+01
   0.108E+03 -.429E+02 0.586E+01   -.128E+03 0.492E+02 -.943E+01   0.163E+02 -.516E+01 0.288E+01
   0.106E+03 -.451E+02 0.904E+01   -.126E+03 0.518E+02 -.125E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.398E+02 0.123E+01   -.125E+03 0.469E+02 -.419E+01   0.161E+02 -.580E+01 0.237E+01
   0.107E+03 -.409E+02 0.589E+01   -.127E+03 0.475E+02 -.925E+01   0.163E+02 -.533E+01 0.271E+01
   0.105E+03 -.466E+02 0.439E+01   -.124E+03 0.532E+02 -.793E+01   0.161E+02 -.542E+01 0.285E+01
   -.677E+02 -.568E+02 0.741E+02   0.818E+02 0.628E+02 -.878E+02   -.114E+02 -.488E+01 0.110E+02
   -.725E+02 -.473E+02 0.733E+02   0.864E+02 0.537E+02 -.868E+02   -.113E+02 -.519E+01 0.109E+02
   -.726E+02 -.350E+02 0.719E+02   0.865E+02 0.423E+02 -.857E+02   -.113E+02 -.588E+01 0.112E+02
   -.742E+02 -.486E+02 0.787E+02   0.875E+02 0.557E+02 -.922E+02   -.108E+02 -.574E+01 0.109E+02
   -.766E+02 -.521E+02 0.739E+02   0.904E+02 0.584E+02 -.871E+02   -.111E+02 -.509E+01 0.107E+02
   -.756E+02 -.455E+02 0.738E+02   0.896E+02 0.520E+02 -.875E+02   -.113E+02 -.518E+01 0.111E+02
   -.735E+02 -.448E+02 0.723E+02   0.873E+02 0.515E+02 -.855E+02   -.112E+02 -.542E+01 0.107E+02
   -.741E+02 -.506E+02 0.774E+02   0.882E+02 0.578E+02 -.907E+02   -.115E+02 -.585E+01 0.108E+02
   0.774E+02 0.456E+02 -.728E+02   -.915E+02 -.523E+02 0.864E+02   0.114E+02 0.542E+01 -.110E+02
   0.888E+02 0.485E+02 -.770E+02   -.102E+03 -.555E+02 0.892E+02   0.111E+02 0.566E+01 -.988E+01
   0.734E+02 0.511E+02 -.724E+02   -.874E+02 -.577E+02 0.858E+02   0.113E+02 0.535E+01 -.109E+02
   0.729E+02 0.493E+02 -.744E+02   -.868E+02 -.561E+02 0.878E+02   0.112E+02 0.551E+01 -.108E+02
   0.724E+02 0.465E+02 -.752E+02   -.859E+02 -.535E+02 0.888E+02   0.110E+02 0.569E+01 -.109E+02
   0.618E+02 0.453E+02 -.811E+02   -.761E+02 -.518E+02 0.951E+02   0.116E+02 0.528E+01 -.114E+02
   0.734E+02 0.478E+02 -.744E+02   -.873E+02 -.542E+02 0.880E+02   0.112E+02 0.515E+01 -.110E+02
   0.741E+02 0.460E+02 -.765E+02   -.880E+02 -.525E+02 0.901E+02   0.112E+02 0.529E+01 -.110E+02
   -.300E+02 -.210E+02 -.142E+02   0.303E+02 0.203E+02 0.148E+02   -.133E+00 0.695E+00 -.355E+00
 -----------------------------------------------------------------------------------------------
   0.282E+00 -.147E+01 0.146E+01   -.618E-12 0.703E-12 0.528E-12   0.208E+00 0.907E+00 -.101E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59880      2.70258      4.97933         0.002552      0.047865      0.001193
      1.61150     -1.00097     11.88166        -0.004262      0.002577      0.007344
      1.84155     10.12541      4.95605         0.033671     -0.030765     -0.009308
     -0.20598      6.49333     11.87194        -0.036113     -0.017648      0.004402
     10.92765      2.64845      4.98627        -0.001243      0.002399      0.007307
      8.94832     -0.97665     11.85685         0.003421      0.026385     -0.007137
      9.11230     10.13610      4.98786        -0.026243     -0.013610      0.004687
      7.18013      6.47896     11.83888         0.049992     -0.036926      0.002049
     -0.06469      1.23087      1.91022        -0.003028     -0.003410      0.022136
     -2.03744     -2.43591      8.79613        -0.000761      0.004036      0.003085
     -1.87147      8.71121      1.87809         0.005099     -0.013591     -0.006034
     -3.84960      5.08719      8.78188         0.001418     -0.004289     -0.005886
      7.26943      1.22640      1.91668         0.007794      0.004016      0.006443
      5.29405     -2.40978      8.80983         0.003605      0.007879      0.024761
      5.46887      8.73568      1.89337         0.001534     -0.005026     -0.003346
      3.47813      5.04221      8.76909         0.011148     -0.044533     -0.011705
      1.85605     -5.25255     12.34037        -0.006263      0.000492      0.006320
      2.03399      5.94802      5.46936         0.003493      0.004246      0.002785
      0.05477      2.29466     12.33866         0.002431     -0.001193      0.000528
     11.18904     -1.59473      5.45816        -0.006409      0.001019     -0.002078
      9.20337     -5.20087     12.34923         0.002763      0.007807     -0.003107
      9.36123      5.93479      5.46120        -0.000312      0.000024      0.001085
      7.38115      2.28212     12.34218        -0.002982      0.000512      0.001093
     -0.29728      5.45171      1.41956         0.001770     -0.000389     -0.006542
     -2.27977      1.81292      8.29780        -0.000525     -0.000224      0.003302
     -2.12433     12.95891      1.38978        -0.005182     -0.001542     -0.007400
     -4.09189      9.29901      8.30089         0.001455      0.005838      0.000362
      7.02031      5.44446      1.42716        -0.001547     -0.000753     -0.001246
      5.04258      1.78569      8.30455         0.000821     -0.004539     -0.001325
      5.22713     12.96443      1.41940         0.000249      0.000567     -0.000345
      3.23527      9.35628      8.26549         0.013384      0.008805      0.000980
      3.82952      5.40430      1.16853         0.003081     -0.009170     -0.000472
      1.84029      1.76462      8.06338         0.010176      0.006167     -0.000919
      2.03132     12.90112      1.17099        -0.000554     -0.007590     -0.002811
      0.02841      9.28701      8.03485         0.003768      0.004894      0.014597
     11.15771      5.39645      1.17181        -0.012864     -0.003000     -0.005052
      9.18538      1.74621      8.06240        -0.007762     -0.004016      0.000334
      9.34685     12.91514      1.16449        -0.019059      0.004477      0.007589
      7.36950      9.24411      8.06020        -0.012688     -0.005141      0.001533
     -0.28598     -1.50907      5.71910        -0.010695      0.000012     -0.000987
     -2.26937     -5.16861     12.56591         0.010181      0.001267      0.000851
     -2.09732      5.98487      5.70528         0.002725      0.008708      0.001371
     -4.07429      2.33836     12.58283         0.008219     -0.004635      0.006871
      7.11619     -1.53106      5.71391         0.000419     -0.003255     -0.002453
      5.03565     -5.17146     12.59965        -0.003318      0.003645      0.006980
      5.22788      5.98552      5.71384         0.014111     -0.000385     -0.004273
      3.24854      2.33874     12.58313        -0.001262      0.000257      0.000928
      3.77468      2.43250      1.05333        -0.005765      0.003238      0.008834
      1.74642     -1.21972      8.03077         0.001620     -0.007054      0.000774
      1.97545      9.92674      1.07453         0.005516     -0.005674     -0.010218
     -0.01891      6.29865      7.95548        -0.002157     -0.004325      0.007524
     11.09770      2.40256      1.08345        -0.026161     -0.011508      0.010527
      9.17006     -1.23362      7.96643        -0.003374      0.009068      0.003607
      9.30192      9.92682      1.07452        -0.003504     -0.000217      0.002580
      7.31499      6.26815      7.95634        -0.011152     -0.000503     -0.000162
     -0.23107      1.46700      5.80820         0.000826      0.007330      0.000572
     -2.22394     -2.18596     12.67745         0.018689     -0.004678     -0.009043
     -2.05389      8.96280      5.80321         0.002276      0.009711     -0.003491
     -4.02411      5.31597     12.67953         0.001891     -0.007228     -0.010485
      7.08936      1.45179      5.81663        -0.001599      0.006447      0.000738
      5.09976     -2.19463     12.69107        -0.004512      0.001426     -0.003071
      5.29475      8.96994      5.79909         0.005193     -0.005088     -0.011701
      3.29503      5.31581     12.68366        -0.007758      0.001922     -0.006644
      3.62431     -0.19298      2.67136         0.002393      0.001414      0.003617
      1.63288     -3.85232      9.63296        -0.000782      0.003493      0.013638
      1.83180      7.32027      2.74345         0.013335     -0.001648     -0.006010
     -0.15323      3.69394      9.62367         0.006364     -0.004257      0.007278
     10.95700     -0.20592      2.74606         0.004673     -0.002139      0.003639
      8.98210     -3.84690      9.60698         0.000215      0.015787     -0.007883
      9.15601      7.31590      2.74391        -0.010378     -0.003975     -0.010447
      7.17362      3.65775      9.62579         0.003673      0.005363     -0.004616
     -0.09182      4.07166      4.13755        -0.003449      0.007431      0.000843
     -2.07569      0.42446     11.01117         0.006774     -0.003455      0.010572
     -1.95460     11.56279      4.10865        -0.002328      0.010857     -0.005023
     -3.87912      7.92609     11.01439         0.001283     -0.000195      0.000968
      7.22562      4.06258      4.14526        -0.002553      0.001685     -0.007851
      5.24818      0.41286     11.02233        -0.007281      0.000482      0.005254
      5.48414     11.57384      4.12493        -0.000249     -0.004250     -0.004567
      3.40451      7.93017     11.02608        -0.008833      0.006695      0.009445
     -1.79794     -1.97850      5.84200         0.002841      0.006827      0.003589
     -3.79743     -5.62242     12.70190        -0.008472      0.000618      0.000850
     -3.62237      5.54240      5.84217         0.003964      0.006870      0.001018
     -5.60069      1.89637     12.72080        -0.003601      0.000516     -0.001327
      5.59904     -2.02685      5.87105         0.001803      0.006606      0.001147
      3.52206     -5.64085     12.72807        -0.013902      0.004056      0.011415
      3.69955      5.54802      5.85615        -0.011279     -0.002987     -0.004271
      1.72216      1.90085     12.71879         0.001150     -0.001762      0.001042
      5.35632      5.84270      1.03451        -0.001417     -0.005888      0.003775
      3.37425      2.17631      7.92573        -0.003300      0.004770      0.000500
      3.55545     13.34648      1.04608        -0.005389     -0.001264     -0.002946
      1.56491      9.70817      7.90500         0.003474     -0.002653      0.009944
     12.68400      5.83708      1.03621         0.014708      0.009548     -0.004899
     10.70436      2.20695      7.91207         0.007451      0.001488      0.001181
     10.86952     13.36668      1.01492         0.012544      0.003757     -0.007866
      8.89216      9.69197      7.92659         0.006525     -0.000930     -0.000536
      3.89331      1.36745      2.28212        -0.011739     -0.009060      0.014671
      1.83737     -2.26214      9.26276        -0.002038      0.000546      0.000551
      2.09817      8.88602      2.31528         0.002877     -0.009716      0.001590
      0.10036      5.26675      9.20609         0.004847      0.001771     -0.007321
     11.22514      1.36182      2.31930        -0.001746      0.006439     -0.002429
      9.27740     -2.28829      9.20009         0.006649      0.004977      0.004436
      9.41907      8.88301      2.31387         0.002303     -0.000531      0.000504
      7.44115      5.22168      9.19211         0.000180     -0.007520      0.003207
     -0.34587      2.50355      4.56427        -0.001275      0.007490      0.001209
     -2.34391     -1.14158     11.44035         0.002244     -0.002750      0.003851
     -2.19317     10.01222      4.55861         0.008039      0.005546      0.006031
     -4.16183      6.36726     11.45079         0.002907     -0.006447     -0.006109
      6.96394      2.49613      4.57877         0.001457     -0.006491      0.002950
      4.97538     -1.15175     11.45300        -0.001439      0.002581     -0.000511
      5.18903     10.01593      4.56125        -0.002222     -0.003802     -0.000999
      3.18316      6.37344     11.43844        -0.004155      0.000529      0.003998
      5.03822      2.34080      0.10492         0.000212     -0.013812      0.005328
      3.05309     -1.33280      7.11597        -0.003610     -0.011941      0.003394
      3.23529      9.86158      0.11286        -0.004070     -0.000116      0.003174
      1.24830      6.22248      7.00200         0.015171      0.002588     -0.000497
     12.34929      2.29195      0.10235         0.003044     -0.017742     -0.015203
     10.41902     -1.33241      6.99690         0.000245      0.005752     -0.006631
     10.56316      9.84488      0.11585         0.007439     -0.000504     -0.002487
      8.56944      6.20059      6.98984         0.007381     -0.001965     -0.006767
     -1.48995      1.54437      6.76797         0.004629      0.004032      0.000391
     -3.48185     -2.11630     13.64297        -0.019383     -0.003068      0.010488
     -3.30870      9.04178      6.76587         0.005435      0.013581     -0.001065
     -5.28738      5.38471     13.63775        -0.006461      0.002556     -0.007767
      5.82056      1.51240      6.76910         0.000578     -0.002627     -0.007621
      3.84681     -2.12688     13.65897        -0.003292      0.002753      0.000969
      4.02624      9.06514      6.75308        -0.007062     -0.001958      0.002199
      2.03292      5.41655     13.63402        -0.005834     -0.004360      0.002422
      4.85938     -1.08341      2.12320        -0.008119      0.000609     -0.004523
      2.87856     -4.67199      8.96686         0.013002     -0.011609     -0.003370
      3.05715      6.44853      2.11603        -0.010934      0.001624      0.015082
      1.08481      2.84282      8.98620         0.004339     -0.007932      0.000335
     12.18286     -1.07374      2.11406         0.003477     -0.006079     -0.002983
     10.19433     -4.74886      9.01128         0.002663     -0.004887     -0.006958
     10.38321      6.44108      2.11813         0.008400     -0.010724     -0.002584
      8.40199      2.77974      9.01329        -0.001669      0.004451      0.003538
     -1.32418      4.93637      4.76102         0.001123      0.007921     -0.010765
     -3.30638      1.29067     11.63567        -0.002802     -0.003985      0.001727
     -3.09694     12.48611      4.77476        -0.006106      0.005725     -0.006154
     -5.10169      8.81754     11.62459         0.000361     -0.006631      0.001324
      5.99462      4.93149      4.77037        -0.002088     -0.001873     -0.000326
      4.02239      1.29275     11.63776         0.001078      0.000911     -0.006687
      4.28431     12.47888      4.75346        -0.017178      0.003875      0.006542
      2.21311      8.81375     11.64815        -0.009693     -0.005568      0.004879
      3.69138     -0.20416      4.29686        -0.004378     -0.004557     -0.005416
      1.74030     -3.92496     11.22437        -0.006672     -0.000906      0.003240
      1.92009      7.27761      4.34268        -0.000320      0.002845      0.003327
     -0.06216      3.63365     11.22127         0.002027      0.000444     -0.005796
     11.04687     -0.25991      4.34247        -0.003866      0.001169      0.000481
      9.03309     -3.91038     11.20918         0.005513      0.003395      0.004165
      9.24522      7.27019      4.34166         0.000837     -0.001777      0.004928
      7.25185      3.61836     11.22474        -0.000007      0.000291      0.003168
     -0.17473      4.11561      2.53833         0.002076      0.001828     -0.004933
     -2.15677      0.47546      9.41343        -0.000032     -0.001300     -0.005210
     -2.01903     11.63090      2.52103        -0.007893      0.000448     -0.010864
     -3.95829      7.96464      9.41689        -0.000171      0.003513     -0.009036
      7.13426      4.10773      2.54664         0.003453     -0.002963      0.005146
      5.16637      0.45179      9.42316        -0.001321     -0.000706     -0.007324
      5.38437     11.62505      2.52851        -0.005733      0.001875      0.001225
      3.39350      8.02734      9.42677         0.020230      0.021279      0.006462
      3.66940      3.89322      1.75286        -0.000425     -0.012061      0.005682
      1.65122      0.26566      8.67354         0.006173     -0.003573     -0.006751
      1.86088     11.39966      1.76424        -0.001402      0.006702     -0.002561
     -0.13520      7.78182      8.62371         0.003453     -0.000075      0.006124
     11.01016      3.87998      1.74776         0.012868      0.002224     -0.010627
      9.06247      0.23467      8.65205        -0.002016      0.001800     -0.000581
      9.19916     11.40692      1.74713         0.000496      0.002003     -0.003636
      7.20336      7.73849      8.64978        -0.000996      0.007094     -0.002202
     -0.11975     -0.00886      5.12614        -0.003448      0.006332     -0.000924
     -2.12583     -3.65893     11.98519         0.004224     -0.006692      0.001387
     -1.93654      7.49550      5.11787         0.004627      0.015462      0.004146
     -3.90890      3.84639     11.99676         0.001225      0.000963     -0.001059
      7.20154     -0.02154      5.12754         0.006761     -0.002152     -0.005485
      5.20340     -3.67212     12.00679        -0.001715     -0.000762      0.005978
      5.38736      7.49365      5.12707         0.001590     -0.000483     -0.002967
      3.40444      3.85103     11.99496        -0.001278      0.004935     -0.000328
      1.31258      4.54080      4.73310        -0.000159      0.008463      0.000265
     -0.66951      0.88886     11.60448        -0.004539     -0.003351     -0.001778
     -0.49705     11.99029      4.68658        -0.004429      0.011029     -0.011108
     -2.47001      8.37613     11.61251        -0.002389     -0.003418     -0.002498
      8.63475      4.52801      4.72854         0.006632      0.004231      0.003458
      6.65831      0.87252     11.60968         0.000700      0.004170     -0.002918
      6.89689     12.02061      4.71554        -0.007508     -0.001254      0.002444
      4.84323      8.41061     11.58824        -0.005236      0.011298      0.014068
      2.21359     -0.67398      2.12669        -0.007762     -0.007002     -0.009020
      0.23588     -4.33284      9.03565        -0.002655     -0.001366      0.000332
      0.42187      6.85793      2.15774        -0.005496     -0.004604     -0.004030
     -1.55561      3.22080      9.03103        -0.001258     -0.003217      0.000230
      9.54802     -0.66242      2.15351        -0.005938     -0.002675     -0.003062
      7.56571     -4.29313      9.01864         0.000240      0.022062     -0.016843
      7.74660      6.85096      2.15913         0.009088      0.002905      0.001923
      5.76609      3.19534      9.03241         0.000942     -0.004700     -0.001854
      1.17066      1.76496      6.57856         0.000263      0.007056     -0.005149
     -0.82299     -1.88411     13.44677        -0.007451     -0.006854      0.006211
     -0.65234      9.30863      6.55344         0.011362      0.000440      0.005496
     -2.62986      5.63574     13.45618         0.003884     -0.002745     -0.002550
      8.48600      1.75339      6.58983        -0.002511      0.002148      0.000378
      6.50493     -1.89217     13.45116         0.005586      0.007607      0.005350
      6.68474      9.27260      6.58324         0.003963     -0.003108      0.000115
      4.69185      5.64677     13.44234        -0.003743      0.001648     -0.000659
      2.37543      2.11500      0.29010        -0.002496     -0.004170      0.000206
      0.39210     -1.53388      7.19854        -0.004817      0.000275     -0.003706
      0.57619      9.61963      0.30572        -0.003517     -0.004235     -0.003974
     -1.41116      5.97494      7.18276         0.007496      0.004923     -0.000184
      9.70220      2.09283      0.31012        -0.005443      0.003643      0.010048
      7.77508     -1.54234      7.19608        -0.004400      0.003325     -0.003730
      7.90177      9.62625      0.30307         0.004450     -0.001607     -0.001914
      5.91066      5.96413      7.19324         0.001440     -0.003319     -0.001837
      3.85284     -1.57989      5.49134        -0.001537     -0.000743      0.001194
 -----------------------------------------------------------------------------------
    total drift:                               -0.013810     -0.005615     -0.023258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18324425 eV

  energy  without entropy=    -2095.15503477  energy(sigma->0) =    -2095.16913951

 d Force = 0.6375383E-03[ 0.409E-03, 0.866E-03]  d Energy = 0.6397040E-03-0.217E-05
 d Force =-0.3510587E+00[-0.353E+00,-0.349E+00]  d Ewald  =-0.3510586E+00-0.120E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9365: real time      2.9484


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.179E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6871
 eigenvalue spectrum of G is  4.8024  0.1294  0.1294


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0256: real time      0.0369
    FEWALD:  cpu time      0.0128: real time      0.0129
    ORTHCH:  cpu time      0.6971: real time      0.7005
    POTLOK:  cpu time      2.9329: real time      2.9455
    EDDIAG:  cpu time     83.2553: real time     83.7801
    CHARGE:  cpu time      0.2563: real time      0.2576
 writing wavefunctions
     LOOP+:  cpu time   2061.7490: real time   2082.6250


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2464
    SETDIJ:  cpu time      2.6878: real time      2.6988
    TRIAL :  cpu time     85.4618: real time     85.9700
    CORREC:  cpu time     86.4406: real time     86.9218
    CHARGE:  cpu time      0.2608: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    175.1109: real time    176.1141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7296955E-02  (-0.6542106E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9844383 magnetization       3.5733338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.29019336
  -exchange      EXHF   =      4799.94994373
  -V(xc)+E(xc)   XCENC  =      1966.99811873
  PAW double counting   =    318890.83466884  -318013.31139317
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.16072135
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17594665 eV

  energy without entropy =    -2095.14773718  energy(sigma->0) =    -2095.16184191
  exchange ACFDT corr.  =        -0.61316154  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2466
    SETDIJ:  cpu time      2.6979: real time      2.7080
    TRIAL :  cpu time     85.5419: real time     86.0349
    CORREC:  cpu time     86.5236: real time     87.0047
    CHARGE:  cpu time      0.2578: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    175.2676: real time    176.2661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6551709E-02  (-0.1260802E-02)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9848612 magnetization       3.5733718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.16179964
  -exchange      EXHF   =      4799.94371501
  -V(xc)+E(xc)   XCENC  =      1966.99500433
  PAW double counting   =    318880.83357613  -318003.30683252
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.28979158
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18249836 eV

  energy without entropy =    -2095.15428888  energy(sigma->0) =    -2095.16839362
  exchange ACFDT corr.  =        -0.61344394  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2454
    SETDIJ:  cpu time      2.6907: real time      2.7011
    TRIAL :  cpu time     85.5136: real time     85.9816
    CORREC:  cpu time     86.4685: real time     86.9416
    CHARGE:  cpu time      0.2590: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.1769: real time    176.1428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261169E-02  (-0.1865579E-03)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847582 magnetization       3.5733464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.24511812
  -exchange      EXHF   =      4799.94959133
  -V(xc)+E(xc)   XCENC  =      1966.99798403
  PAW double counting   =    318886.42669820  -318008.90358168
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21296321
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18375953 eV

  energy without entropy =    -2095.15555005  energy(sigma->0) =    -2095.16965479
  exchange ACFDT corr.  =        -0.61348914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2449
    SETDIJ:  cpu time      2.6953: real time      2.7061
    TRIAL :  cpu time     85.9038: real time     86.4638
    CORREC:  cpu time     88.4598: real time     88.9399
    CHARGE:  cpu time      0.2619: real time      0.2634
    --------------------------------------------
      LOOP:  cpu time    177.5653: real time    178.6304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863455E-03  (-0.4526894E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847041 magnetization       3.5733691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.24218259
  -exchange      EXHF   =      4799.94909376
  -V(xc)+E(xc)   XCENC  =      1966.99770272
  PAW double counting   =    318887.67575744  -318010.15141620
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21653093
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18394588 eV

  energy without entropy =    -2095.15573640  energy(sigma->0) =    -2095.16984114
  exchange ACFDT corr.  =        -0.61353665  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.6910: real time      2.7013
    TRIAL :  cpu time     85.5607: real time     86.0250
    CORREC:  cpu time     86.5790: real time     87.0086
    CHARGE:  cpu time      0.2590: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.3458: real time    176.2543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4519852E-04  (-0.1108721E-04)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847163 magnetization       3.5733851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.23365391
  -exchange      EXHF   =      4799.94835974
  -V(xc)+E(xc)   XCENC  =      1966.99734120
  PAW double counting   =    318886.39000723  -318008.86583133
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22384393
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18399108 eV

  energy without entropy =    -2095.15578160  energy(sigma->0) =    -2095.16988634
  exchange ACFDT corr.  =        -0.61359043  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2446
    SETDIJ:  cpu time      2.6937: real time      2.7039
    TRIAL :  cpu time     85.5278: real time     85.9843
    CORREC:  cpu time     86.6111: real time     87.0627
    CHARGE:  cpu time      0.2536: real time      0.2547
    --------------------------------------------
      LOOP:  cpu time    175.3307: real time    176.2588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102758E-04  (-0.3699164E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847169 magnetization       3.5733854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.23449716
  -exchange      EXHF   =      4799.94857713
  -V(xc)+E(xc)   XCENC  =      1966.99744414
  PAW double counting   =    318884.93624972  -318007.41234966
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22305620
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18400210 eV

  energy without entropy =    -2095.15579263  energy(sigma->0) =    -2095.16989736
  exchange ACFDT corr.  =        -0.61362813  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2443
    SETDIJ:  cpu time      2.6953: real time      2.7055
    TRIAL :  cpu time     85.6555: real time     86.1233
    CORREC:  cpu time     86.6772: real time     87.1420
    CHARGE:  cpu time      0.2605: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    175.5330: real time    176.4803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3666537E-05  (-0.1495774E-05)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847078 magnetization       3.5733821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.23720001
  -exchange      EXHF   =      4799.94888945
  -V(xc)+E(xc)   XCENC  =      1966.99758874
  PAW double counting   =    318884.23822409  -318006.71426820
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22086976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18400577 eV

  energy without entropy =    -2095.15579629  energy(sigma->0) =    -2095.16990103
  exchange ACFDT corr.  =        -0.61365878  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2438
    SETDIJ:  cpu time      2.6957: real time      2.7057
    TRIAL :  cpu time     85.5347: real time     85.9987
    CORREC:  cpu time     86.4729: real time     86.9373
    CHARGE:  cpu time      0.2591: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.2069: real time    176.1495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1488149E-05  (-0.7826997E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9847011 magnetization       3.5733810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.23779375
  -exchange      EXHF   =      4799.94894886
  -V(xc)+E(xc)   XCENC  =      1966.99761600
  PAW double counting   =    318884.20748795  -318006.68347303
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22042322
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18400726 eV

  energy without entropy =    -2095.15579778  energy(sigma->0) =    -2095.16990252
  exchange ACFDT corr.  =        -0.61368670  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2439
    SETDIJ:  cpu time      2.6935: real time      2.7035
    TRIAL :  cpu time     85.4815: real time     85.9449
    CORREC:  cpu time     86.6093: real time     87.0744
    EDDIAG:  cpu time     83.2097: real time     83.6589
    CHARGE:  cpu time      0.2875: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time    258.5252: real time    259.9232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7822482E-06  (-0.3615121E-06)
 number of electron    1124.0000016 magnetization       4.9999987
 augmentation part      141.9846987 magnetization       3.5733807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.94587969
  -Hartree energ DENC   =    -27112.23714375
  -exchange      EXHF   =      4799.94889682
  -V(xc)+E(xc)   XCENC  =      1966.99758891
  PAW double counting   =    318884.39286166  -318006.86887937
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22095487
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18400804 eV

  energy without entropy =    -2095.15579856  energy(sigma->0) =    -2095.16990330
  exchange ACFDT corr.  =        -0.61371422  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9326


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2720       2  -5.0979       3  -5.2803       4  -5.1750       5  -5.1246
       6  -5.1726       7  -5.1375       8  -5.2790       9  -5.2526      10  -5.1542
      11  -5.1683      12  -5.0904      13  -5.2016      14  -5.2194      15  -5.1086
      16  -5.2706      17 -70.7308      18 -70.7431      19 -70.7003      20 -70.7344
      21 -71.2121      22 -70.6873      23 -70.7005      24 -70.7287      25 -70.6900
      26 -70.8836      27 -70.7372      28 -70.7049      29 -70.7338      30 -70.7842
      31 -71.0839      32 -81.9801      33 -82.0277      34 -82.0809      35 -82.1011
      36 -82.0042      37 -81.9647      38 -82.0313      39 -82.0173      40 -82.0980
      41 -82.0846      42 -81.9699      43 -81.9432      44 -82.0716      45 -82.1609
      46 -81.9837      47 -81.9820      48 -82.0644      49 -82.1400      50 -81.9617
      51 -81.9918      52 -82.1480      53 -81.9978      54 -81.9556      55 -81.9572
      56 -81.9787      57 -81.9780      58 -82.0949      59 -82.0032      60 -81.9969
      61 -81.9873      62 -82.0377      63 -82.1359      64 -82.0266      65 -81.6625
      66 -81.6210      67 -81.6208      68 -81.6619      69 -81.8264      70 -81.6036
      71 -81.6143      72 -81.6234      73 -81.5725      74 -82.0688      75 -81.6515
      76 -81.6125      77 -81.6205      78 -81.6622      79 -82.2955      80 -63.4619
      81 -63.6383      82 -63.3738      83 -63.3810      84 -63.8275      85 -63.5280
      86 -63.4235      87 -63.3815      88 -63.3934      89 -63.4420      90 -63.4780
      91 -63.6119      92 -63.4164      93 -63.3730      94 -63.4984      95 -63.4266
      96 -64.5174      97 -64.3359      98 -64.2336      99 -64.2368     100 -64.3159
     101 -64.3631     102 -64.2132     103 -64.2293     104 -64.2379     105 -64.2069
     106 -64.5705     107 -64.2621     108 -64.2371     109 -64.2445     110 -64.2881
     111 -64.6769     112 -63.3876     113 -63.8782     114 -63.2969     115 -63.3449
     116 -63.7260     117 -63.3484     118 -63.2914     119 -63.2922     120 -63.3066
     121 -63.3275     122 -63.3828     123 -63.3971     124 -63.3473     125 -63.3094
     126 -63.4791     127 -63.4149     128 -64.3900     129 -64.2054     130 -64.1175
     131 -64.1481     132 -64.1623     133 -64.2394     134 -64.1217     135 -64.1036
     136 -64.1086     137 -64.0749     138 -64.4382     139 -64.1847     140 -64.1198
     141 -64.1169     142 -64.2082     143 -64.5811     144 -64.3048     145 -63.1091
     146 -63.1037     147 -63.0821     148 -63.1168     149 -63.4610     150 -63.0567
     151 -63.0837     152 -63.1009     153 -63.0406     154 -63.4125     155 -63.1022
     156 -63.0750     157 -63.0971     158 -63.1288     159 -64.1199     160 -64.1775
     161 -64.2645     162 -64.1732     163 -64.1823     164 -64.2264     165 -64.1426
     166 -64.1416     167 -64.1514     168 -64.2002     169 -64.1733     170 -64.1639
     171 -64.1193     172 -64.2143     173 -64.2226     174 -64.1478     175 -64.2027
     176 -63.0940     177 -63.0340     178 -64.3690     179 -63.1227     180 -63.0541
     181 -63.0700     182 -63.1140     183 -64.5894     184 -63.4005     185 -63.1127
     186 -63.0795     187 -63.0562     188 -63.1193     189 -63.3589     190 -63.0500
     191 -63.0883     192 -64.2394     193 -64.2111     194 -64.3154     195 -64.2828
     196 -64.2146     197 -64.2165     198 -64.2569     199 -64.3173     200 -64.3059
     201 -64.3796     202 -64.1840     203 -64.2004     204 -64.3790     205 -64.2845
     206 -64.1939     207 -64.2046     208 -42.7183



 E-fermi :  -1.2879     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2545259999

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8250      1.00000
      2     -23.7562      1.00000
      3     -23.7155      1.00000
      4     -23.6934      1.00000
      5     -23.5989      1.00000
      6     -23.5888      1.00000
      7     -23.5509      1.00000
      8     -23.5466      1.00000
      9     -23.4727      1.00000
     10     -23.3785      1.00000
     11     -23.3375      1.00000
     12     -23.2854      1.00000
     13     -23.2737      1.00000
     14     -23.2557      1.00000
     15     -23.2421      1.00000
     16     -23.2217      1.00000
     17     -23.0500      1.00000
     18     -23.0287      1.00000
     19     -23.0181      1.00000
     20     -22.9952      1.00000
     21     -22.9909      1.00000
     22     -22.9797      1.00000
     23     -22.9644      1.00000
     24     -22.9555      1.00000
     25     -22.9522      1.00000
     26     -22.9426      1.00000
     27     -22.9271      1.00000
     28     -22.9230      1.00000
     29     -22.7050      1.00000
     30     -22.6218      1.00000
     31     -22.5758      1.00000
     32     -22.5460      1.00000
     33     -22.4498      1.00000
     34     -22.4014      1.00000
     35     -22.3741      1.00000
     36     -22.3439      1.00000
     37     -22.3386      1.00000
     38     -22.3354      1.00000
     39     -22.3169      1.00000
     40     -22.3103      1.00000
     41     -22.2956      1.00000
     42     -22.2870      1.00000
     43     -22.2710      1.00000
     44     -22.2570      1.00000
     45     -22.1434      1.00000
     46     -21.9808      1.00000
     47     -21.9436      1.00000
     48     -21.9040      1.00000
     49     -21.8630      1.00000
     50     -21.8576      1.00000
     51     -21.8550      1.00000
     52     -21.8405      1.00000
     53     -21.8235      1.00000
     54     -21.8190      1.00000
     55     -21.8172      1.00000
     56     -21.8138      1.00000
     57     -21.8109      1.00000
     58     -21.7938      1.00000
     59     -21.7915      1.00000
     60     -21.7891      1.00000
     61     -21.7857      1.00000
     62     -21.7727      1.00000
     63     -21.7641      1.00000
     64     -21.7544      1.00000
     65     -21.7441      1.00000
     66     -21.7423      1.00000
     67     -21.7312      1.00000
     68     -21.6011      1.00000
     69     -21.5842      1.00000
     70     -21.5242      1.00000
     71     -21.4972      1.00000
     72     -21.4813      1.00000
     73     -21.4526      1.00000
     74     -21.4385      1.00000
     75     -21.4101      1.00000
     76     -21.4048      1.00000
     77     -21.3852      1.00000
     78     -21.3752      1.00000
     79     -21.3616      1.00000
     80     -21.3550      1.00000
     81     -21.3257      1.00000
     82     -21.3167      1.00000
     83     -21.2853      1.00000
     84     -21.2828      1.00000
     85     -21.2784      1.00000
     86     -21.2628      1.00000
     87     -21.2426      1.00000
     88     -21.1529      1.00000
     89     -21.1432      1.00000
     90     -21.0873      1.00000
     91     -21.0784      1.00000
     92     -21.0656      1.00000
     93     -21.0525      1.00000
     94     -21.0420      1.00000
     95     -21.0317      1.00000
     96     -21.0124      1.00000
     97     -21.0001      1.00000
     98     -20.9893      1.00000
     99     -20.9814      1.00000
    100     -20.9746      1.00000
    101     -20.9692      1.00000
    102     -20.9616      1.00000
    103     -20.9546      1.00000
    104     -20.9509      1.00000
    105     -20.9335      1.00000
    106     -20.9095      1.00000
    107     -20.9084      1.00000
    108     -20.9040      1.00000
    109     -20.8917      1.00000
    110     -20.8873      1.00000
    111     -20.8784      1.00000
    112     -20.8738      1.00000
    113     -20.8688      1.00000
    114     -20.8664      1.00000
    115     -20.8293      1.00000
    116     -20.8169      1.00000
    117     -20.7339      1.00000
    118     -20.7288      1.00000
    119     -20.6878      1.00000
    120     -20.6772      1.00000
    121     -20.6510      1.00000
    122     -20.6463      1.00000
    123     -20.5449      1.00000
    124     -20.5439      1.00000
    125     -20.5128      1.00000
    126     -20.5054      1.00000
    127     -20.4784      1.00000
    128     -20.4715      1.00000
    129     -13.5598      1.00000
    130     -13.5579      1.00000
    131     -13.5505      1.00000
    132     -13.5428      1.00000
    133     -13.5309      1.00000
    134     -13.5308      1.00000
    135     -13.5245      1.00000
    136     -13.5226      1.00000
    137     -13.5133      1.00000
    138     -13.5025      1.00000
    139     -13.5008      1.00000
    140     -13.4951      1.00000
    141     -13.4918      1.00000
    142     -13.4854      1.00000
    143     -13.4830      1.00000
    144     -13.4762      1.00000
    145     -13.4733      1.00000
    146     -13.4621      1.00000
    147     -13.4574      1.00000
    148     -13.4561      1.00000
    149     -13.4521      1.00000
    150     -13.4466      1.00000
    151     -13.4364      1.00000
    152     -13.4312      1.00000
    153     -13.4282      1.00000
    154     -13.4273      1.00000
    155     -13.4256      1.00000
    156     -13.4161      1.00000
    157     -13.4094      1.00000
    158     -13.4031      1.00000
    159     -13.4016      1.00000
    160     -13.3922      1.00000
    161     -13.3875      1.00000
    162     -13.3835      1.00000
    163     -13.3793      1.00000
    164     -13.3789      1.00000
    165     -13.3786      1.00000
    166     -13.3718      1.00000
    167     -13.3698      1.00000
    168     -13.3664      1.00000
    169     -13.3570      1.00000
    170     -13.3515      1.00000
    171     -13.3441      1.00000
    172     -13.3381      1.00000
    173     -13.3289      1.00000
    174     -13.3154      1.00000
    175     -13.3031      1.00000
    176     -13.2944      1.00000
    177     -11.5781      1.00000
    178     -11.4720      1.00000
    179     -11.3952      1.00000
    180     -11.3704      1.00000
    181     -10.9648      1.00000
    182     -10.9558      1.00000
    183     -10.8616      1.00000
    184     -10.8416      1.00000
    185     -10.8214      1.00000
    186     -10.8062      1.00000
    187     -10.7503      1.00000
    188     -10.7194      1.00000
    189     -10.6762      1.00000
    190     -10.6049      1.00000
    191     -10.5672      1.00000
    192     -10.5209      1.00000
    193     -10.2160      1.00000
    194     -10.1559      1.00000
    195     -10.1273      1.00000
    196     -10.0975      1.00000
    197     -10.0412      1.00000
    198     -10.0025      1.00000
    199      -9.9671      1.00000
    200      -9.9632      1.00000
    201      -9.9320      1.00000
    202      -9.8323      1.00000
    203      -9.8036      1.00000
    204      -9.7719      1.00000
    205      -9.5552      1.00000
    206      -9.4805      1.00000
    207      -9.3189      1.00000
    208      -9.2659      1.00000
    209      -9.0689      1.00000
    210      -9.0490      1.00000
    211      -9.0317      1.00000
    212      -8.9376      1.00000
    213      -8.8928      1.00000
    214      -8.8450      1.00000
    215      -8.8321      1.00000
    216      -8.8078      1.00000
    217      -8.8068      1.00000
    218      -8.7803      1.00000
    219      -8.7606      1.00000
    220      -8.7441      1.00000
    221      -8.6413      1.00000
    222      -8.5758      1.00000
    223      -8.4728      1.00000
    224      -8.4020      1.00000
    225      -8.3554      1.00000
    226      -8.1999      1.00000
    227      -8.1862      1.00000
    228      -8.1471      1.00000
    229      -8.0613      1.00000
    230      -8.0415      1.00000
    231      -7.9910      1.00000
    232      -7.9846      1.00000
    233      -7.9709      1.00000
    234      -7.9468      1.00000
    235      -7.9108      1.00000
    236      -7.8981      1.00000
    237      -7.8882      1.00000
    238      -7.8597      1.00000
    239      -7.8375      1.00000
    240      -7.8177      1.00000
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    246      -7.6898      1.00000
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    250      -7.5545      1.00000
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    254      -7.4677      1.00000
    255      -7.4440      1.00000
    256      -7.4042      1.00000
    257      -7.3987      1.00000
    258      -7.3921      1.00000
    259      -7.3394      1.00000
    260      -7.3328      1.00000
    261      -7.2823      1.00000
    262      -7.2069      1.00000
    263      -6.8929      1.00000
    264      -6.8553      1.00000
    265      -6.8360      1.00000
    266      -6.8041      1.00000
    267      -6.7755      1.00000
    268      -6.7726      1.00000
    269      -6.7419      1.00000
    270      -6.7373      1.00000
    271      -6.7015      1.00000
    272      -6.6965      1.00000
    273      -6.6747      1.00000
    274      -6.6509      1.00000
    275      -6.6396      1.00000
    276      -6.5977      1.00000
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    280      -6.5433      1.00000
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    289      -6.3589      1.00000
    290      -6.3146      1.00000
    291      -6.2869      1.00000
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    293      -6.2482      1.00000
    294      -6.2196      1.00000
    295      -6.2027      1.00000
    296      -6.1859      1.00000
    297      -6.1800      1.00000
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    299      -6.1393      1.00000
    300      -6.1263      1.00000
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    307      -5.9937      1.00000
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    585       8.4313      0.00000
    586       8.4590      0.00000
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    608       9.2871      0.00000
    609       9.3184      0.00000
    610       9.3523      0.00000
    611       9.3591      0.00000
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    613       9.3995      0.00000
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    615       9.4094      0.00000
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    640       9.8859      0.00000
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    642       9.9276      0.00000
    643       9.9420      0.00000
    644       9.9778      0.00000
    645       9.9851      0.00000
    646      10.0326      0.00000
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    664      10.3860      0.00000
    665      10.4081      0.00000
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    699      11.1067      0.00000
    700      11.1744      0.00000
    701      11.1758      0.00000
    702      11.1926      0.00000
    703      11.2039      0.00000
    704      11.2146      0.00000
    705      11.2333      0.00000
    706      11.2594      0.00000
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    719      11.5256      0.00000
    720      11.5316      0.00000
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    722      11.5969      0.00000
    723      11.6020      0.00000
    724      11.6232      0.00000
    725      11.6366      0.00000
    726      11.6525      0.00000
    727      11.6659      0.00000
    728      11.6879      0.00000
    729      11.7356      0.00000
    730      11.7466      0.00000
    731      11.8073      0.00000
    732      11.8107      0.00000
    733      11.8367      0.00000
    734      11.8470      0.00000
    735      11.8524      0.00000
    736      11.8532      0.00000
    737      11.8690      0.00000
    738      11.8733      0.00000
    739      11.9052      0.00000
    740      11.9242      0.00000
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    742      11.9513      0.00000
    743      11.9614      0.00000
    744      11.9654      0.00000
    745      11.9931      0.00000
    746      12.0041      0.00000
    747      12.0093      0.00000
    748      12.0197      0.00000
    749      12.0359      0.00000
    750      12.0423      0.00000
    751      12.0586      0.00000
    752      12.0804      0.00000
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    754      12.1067      0.00000
    755      12.1267      0.00000
    756      12.1358      0.00000
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    758      12.1626      0.00000
    759      12.1772      0.00000
    760      12.2079      0.00000
    761      12.2120      0.00000
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    763      12.2474      0.00000
    764      12.2530      0.00000
    765      12.2657      0.00000
    766      12.2910      0.00000
    767      12.3173      0.00000
    768      12.4078      0.00000
 Fermi energy:        -1.2879265901

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      1.00000
      2     -23.7533      1.00000
      3     -23.7171      1.00000
      4     -23.6876      1.00000
      5     -23.5921      1.00000
      6     -23.5872      1.00000
      7     -23.5506      1.00000
      8     -23.5425      1.00000
      9     -23.4226      1.00000
     10     -23.3870      1.00000
     11     -23.3422      1.00000
     12     -23.2820      1.00000
     13     -23.2669      1.00000
     14     -23.2521      1.00000
     15     -23.2382      1.00000
     16     -23.2179      1.00000
     17     -23.0404      1.00000
     18     -23.0223      1.00000
     19     -23.0107      1.00000
     20     -22.9994      1.00000
     21     -22.9915      1.00000
     22     -22.9750      1.00000
     23     -22.9571      1.00000
     24     -22.9554      1.00000
     25     -22.9505      1.00000
     26     -22.9391      1.00000
     27     -22.9247      1.00000
     28     -22.9177      1.00000
     29     -22.6408      1.00000
     30     -22.6178      1.00000
     31     -22.5761      1.00000
     32     -22.5407      1.00000
     33     -22.4321      1.00000
     34     -22.3863      1.00000
     35     -22.3636      1.00000
     36     -22.3407      1.00000
     37     -22.3343      1.00000
     38     -22.3310      1.00000
     39     -22.3125      1.00000
     40     -22.3088      1.00000
     41     -22.2977      1.00000
     42     -22.2849      1.00000
     43     -22.2707      1.00000
     44     -22.2481      1.00000
     45     -21.9721      1.00000
     46     -21.9506      1.00000
     47     -21.9104      1.00000
     48     -21.8646      1.00000
     49     -21.8631      1.00000
     50     -21.8529      1.00000
     51     -21.8409      1.00000
     52     -21.8235      1.00000
     53     -21.8178      1.00000
     54     -21.8167      1.00000
     55     -21.8149      1.00000
     56     -21.8118      1.00000
     57     -21.7934      1.00000
     58     -21.7912      1.00000
     59     -21.7889      1.00000
     60     -21.7853      1.00000
     61     -21.7712      1.00000
     62     -21.7563      1.00000
     63     -21.7440      1.00000
     64     -21.7423      1.00000
     65     -21.7406      1.00000
     66     -21.7312      1.00000
     67     -21.6138      1.00000
     68     -21.5763      1.00000
     69     -21.5441      1.00000
     70     -21.4916      1.00000
     71     -21.4708      1.00000
     72     -21.4470      1.00000
     73     -21.4273      1.00000
     74     -21.4078      1.00000
     75     -21.3836      1.00000
     76     -21.3684      1.00000
     77     -21.3631      1.00000
     78     -21.3297      1.00000
     79     -21.3181      1.00000
     80     -21.2828      1.00000
     81     -21.2802      1.00000
     82     -21.2703      1.00000
     83     -21.2502      1.00000
     84     -21.2297      1.00000
     85     -21.1758      1.00000
     86     -21.1668      1.00000
     87     -21.1448      1.00000
     88     -21.1279      1.00000
     89     -21.0972      1.00000
     90     -21.0764      1.00000
     91     -21.0679      1.00000
     92     -21.0606      1.00000
     93     -21.0475      1.00000
     94     -21.0407      1.00000
     95     -21.0120      1.00000
     96     -21.0011      1.00000
     97     -20.9985      1.00000
     98     -20.9825      1.00000
     99     -20.9776      1.00000
    100     -20.9724      1.00000
    101     -20.9690      1.00000
    102     -20.9583      1.00000
    103     -20.9506      1.00000
    104     -20.9472      1.00000
    105     -20.9169      1.00000
    106     -20.9092      1.00000
    107     -20.9077      1.00000
    108     -20.8972      1.00000
    109     -20.8900      1.00000
    110     -20.8801      1.00000
    111     -20.8735      1.00000
    112     -20.8687      1.00000
    113     -20.8663      1.00000
    114     -20.8351      1.00000
    115     -20.8291      1.00000
    116     -20.8167      1.00000
    117     -20.7336      1.00000
    118     -20.7287      1.00000
    119     -20.6867      1.00000
    120     -20.6772      1.00000
    121     -20.6510      1.00000
    122     -20.6462      1.00000
    123     -20.5446      1.00000
    124     -20.5438      1.00000
    125     -20.5117      1.00000
    126     -20.5055      1.00000
    127     -20.4784      1.00000
    128     -20.4715      1.00000
    129     -13.5599      1.00000
    130     -13.5583      1.00000
    131     -13.5505      1.00000
    132     -13.5428      1.00000
    133     -13.5311      1.00000
    134     -13.5309      1.00000
    135     -13.5246      1.00000
    136     -13.5226      1.00000
    137     -13.5133      1.00000
    138     -13.5021      1.00000
    139     -13.5008      1.00000
    140     -13.4953      1.00000
    141     -13.4919      1.00000
    142     -13.4856      1.00000
    143     -13.4831      1.00000
    144     -13.4764      1.00000
    145     -13.4727      1.00000
    146     -13.4621      1.00000
    147     -13.4574      1.00000
    148     -13.4561      1.00000
    149     -13.4520      1.00000
    150     -13.4466      1.00000
    151     -13.4364      1.00000
    152     -13.4312      1.00000
    153     -13.4279      1.00000
    154     -13.4272      1.00000
    155     -13.4255      1.00000
    156     -13.4161      1.00000
    157     -13.4094      1.00000
    158     -13.4031      1.00000
    159     -13.4016      1.00000
    160     -13.3921      1.00000
    161     -13.3874      1.00000
    162     -13.3833      1.00000
    163     -13.3793      1.00000
    164     -13.3789      1.00000
    165     -13.3786      1.00000
    166     -13.3718      1.00000
    167     -13.3698      1.00000
    168     -13.3664      1.00000
    169     -13.3570      1.00000
    170     -13.3515      1.00000
    171     -13.3441      1.00000
    172     -13.3381      1.00000
    173     -13.3289      1.00000
    174     -13.3154      1.00000
    175     -13.3031      1.00000
    176     -13.2944      1.00000
    177     -11.5714      1.00000
    178     -11.4594      1.00000
    179     -11.3784      1.00000
    180     -11.3416      1.00000
    181     -10.9588      1.00000
    182     -10.9416      1.00000
    183     -10.8317      1.00000
    184     -10.8161      1.00000
    185     -10.8090      1.00000
    186     -10.7747      1.00000
    187     -10.7118      1.00000
    188     -10.7004      1.00000
    189     -10.6547      1.00000
    190     -10.5922      1.00000
    191     -10.5472      1.00000
    192     -10.4912      1.00000
    193     -10.1682      1.00000
    194     -10.1196      1.00000
    195     -10.0972      1.00000
    196     -10.0533      1.00000
    197     -10.0342      1.00000
    198      -9.9959      1.00000
    199      -9.9513      1.00000
    200      -9.9065      1.00000
    201      -9.8354      1.00000
    202      -9.8130      1.00000
    203      -9.7720      1.00000
    204      -9.7661      1.00000
    205      -9.2584      1.00000
    206      -9.0581      1.00000
    207      -8.9942      1.00000
    208      -8.9594      1.00000
    209      -8.9161      1.00000
    210      -8.8866      1.00000
    211      -8.8262      1.00000
    212      -8.8212      1.00000
    213      -8.7934      1.00000
    214      -8.7802      1.00000
    215      -8.7628      1.00000
    216      -8.6653      1.00000
    217      -8.6164      1.00000
    218      -8.4768      1.00000
    219      -8.4160      1.00000
    220      -8.3728      1.00000
    221      -8.2182      1.00000
    222      -8.1892      1.00000
    223      -8.1355      1.00000
    224      -8.0820      1.00000
    225      -8.0402      1.00000
    226      -8.0064      1.00000
    227      -7.9873      1.00000
    228      -7.9700      1.00000
    229      -7.9611      1.00000
    230      -7.9112      1.00000
    231      -7.9004      1.00000
    232      -7.8865      1.00000
    233      -7.8572      1.00000
    234      -7.8372      1.00000
    235      -7.8183      1.00000
    236      -7.8105      1.00000
    237      -7.7859      1.00000
    238      -7.7740      1.00000
    239      -7.7214      1.00000
    240      -7.7118      1.00000
    241      -7.6907      1.00000
    242      -7.6834      1.00000
    243      -7.6306      1.00000
    244      -7.5884      1.00000
    245      -7.5579      1.00000
    246      -7.5491      1.00000
    247      -7.5257      1.00000
    248      -7.4996      1.00000
    249      -7.4713      1.00000
    250      -7.4530      1.00000
    251      -7.4046      1.00000
    252      -7.3987      1.00000
    253      -7.3584      1.00000
    254      -7.3499      1.00000
    255      -7.3258      1.00000
    256      -7.2670      1.00000
    257      -7.1294      1.00000
    258      -7.0078      1.00000
    259      -6.8726      1.00000
    260      -6.8471      1.00000
    261      -6.8061      1.00000
    262      -6.7899      1.00000
    263      -6.7803      1.00000
    264      -6.7695      1.00000
    265      -6.7596      1.00000
    266      -6.7392      1.00000
    267      -6.7200      1.00000
    268      -6.6966      1.00000
    269      -6.6804      1.00000
    270      -6.6621      1.00000
    271      -6.6509      1.00000
    272      -6.6206      1.00000
    273      -6.5924      1.00000
    274      -6.5799      1.00000
    275      -6.5514      1.00000
    276      -6.5443      1.00000
    277      -6.5423      1.00000
    278      -6.5044      1.00000
    279      -6.4910      1.00000
    280      -6.4657      1.00000
    281      -6.4467      1.00000
    282      -6.4230      1.00000
    283      -6.3959      1.00000
    284      -6.3882      1.00000
    285      -6.3715      1.00000
    286      -6.3650      1.00000
    287      -6.3569      1.00000
    288      -6.2985      1.00000
    289      -6.2761      1.00000
    290      -6.2492      1.00000
    291      -6.2278      1.00000
    292      -6.2159      1.00000
    293      -6.1970      1.00000
    294      -6.1618      1.00000
    295      -6.1488      1.00000
    296      -6.1393      1.00000
    297      -6.1246      1.00000
    298      -6.1114      1.00000
    299      -6.0664      1.00000
    300      -6.0530      1.00000
    301      -6.0336      1.00000
    302      -6.0259      1.00000
    303      -6.0150      1.00000
    304      -5.9808      1.00000
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    306      -5.8812      1.00000
    307      -5.8561      1.00000
    308      -5.7785      1.00000
    309      -5.7689      1.00000
    310      -5.7535      1.00000
    311      -5.7342      1.00000
    312      -5.6983      1.00000
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    314      -5.5601      1.00000
    315      -5.5095      1.00000
    316      -5.4901      1.00000
    317      -5.4521      1.00000
    318      -5.4116      1.00000
    319      -5.3941      1.00000
    320      -5.3699      1.00000
    321      -5.3606      1.00000
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    323      -5.3064      1.00000
    324      -5.3011      1.00000
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    326      -5.2699      1.00000
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    333      -5.0860      1.00000
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    336      -5.0142      1.00000
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    390      -4.2771      1.00000
    391      -4.2537      1.00000
    392      -4.2407      1.00000
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    406      -3.9782      1.00000
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    438      -3.5180      1.00000
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    441      -3.4730      1.00000
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    464      -3.2106      1.00000
    465      -3.2080      1.00000
    466      -3.1917      1.00000
    467      -3.1839      1.00000
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    469      -3.1480      1.00000
    470      -3.1448      1.00000
    471      -3.1253      1.00000
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    491      -2.8821      1.00000
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    493      -2.8483      1.00000
    494      -2.8455      1.00000
    495      -2.8349      1.00000
    496      -2.8301      1.00000
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    508      -2.7041      1.00000
    509      -2.6912      1.00000
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    512      -2.6382      1.00000
    513      -2.6271      1.00000
    514      -2.6173      1.00000
    515      -2.6046      1.00000
    516      -2.5820      1.00000
    517      -2.5717      1.00000
    518      -2.5587      1.00000
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    520      -2.5385      1.00000
    521      -2.5266      1.00000
    522      -2.5226      1.00000
    523      -2.5079      1.00000
    524      -2.5012      1.00000
    525      -2.4881      1.00000
    526      -2.4767      1.00000
    527      -2.4554      1.00000
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    529      -2.4381      1.00000
    530      -2.4295      1.00000
    531      -2.4217      1.00000
    532      -2.3889      1.00000
    533      -2.3841      1.00000
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    535      -2.3252      1.00000
    536      -2.3074      1.00000
    537      -2.3014      1.00000
    538      -2.2889      1.00000
    539      -2.2719      1.00000
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    541      -2.2210      1.00000
    542      -2.2005      1.00000
    543      -2.1803      1.00000
    544      -2.1516      1.00000
    545      -2.1062      1.00000
    546      -2.0828      1.00000
    547      -2.0748      1.00000
    548      -1.9979      1.00000
    549      -1.9861      1.00000
    550      -1.9249      1.00000
    551      -1.9163      1.00000
    552      -1.8997      1.00000
    553      -1.8923      1.00000
    554      -1.8840      1.00000
    555      -1.8723      1.00000
    556      -1.8447      1.00000
    557      -1.8249      1.00000
    558      -1.7788      1.00000
    559      -1.7627      1.00000
    560      -1.2880      0.50000
    561       3.9743      0.00000
    562       4.0266      0.00000
    563       4.4382      0.00000
    564       4.4721      0.00000
    565       4.6034      0.00000
    566       5.8319      0.00000
    567       7.0577      0.00000
    568       7.1397      0.00000
    569       7.1604      0.00000
    570       7.1855      0.00000
    571       7.2164      0.00000
    572       7.2540      0.00000
    573       7.3155      0.00000
    574       7.3928      0.00000
    575       7.4239      0.00000
    576       7.5370      0.00000
    577       7.5559      0.00000
    578       7.5705      0.00000
    579       7.9470      0.00000
    580       8.2896      0.00000
    581       8.3469      0.00000
    582       8.3927      0.00000
    583       8.3985      0.00000
    584       8.4220      0.00000
    585       8.4445      0.00000
    586       8.4656      0.00000
    587       8.5627      0.00000
    588       8.5753      0.00000
    589       8.6045      0.00000
    590       8.6526      0.00000
    591       8.7020      0.00000
    592       8.7850      0.00000
    593       8.8466      0.00000
    594       8.8673      0.00000
    595       8.8819      0.00000
    596       8.9837      0.00000
    597       9.0111      0.00000
    598       9.0808      0.00000
    599       9.1193      0.00000
    600       9.1252      0.00000
    601       9.1713      0.00000
    602       9.2048      0.00000
    603       9.2375      0.00000
    604       9.2500      0.00000
    605       9.2687      0.00000
    606       9.2716      0.00000
    607       9.2904      0.00000
    608       9.2932      0.00000
    609       9.3329      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4016      0.00000
    613       9.4112      0.00000
    614       9.4149      0.00000
    615       9.4183      0.00000
    616       9.4351      0.00000
    617       9.4745      0.00000
    618       9.5005      0.00000
    619       9.5042      0.00000
    620       9.5437      0.00000
    621       9.5856      0.00000
    622       9.6059      0.00000
    623       9.6172      0.00000
    624       9.6417      0.00000
    625       9.6645      0.00000
    626       9.6844      0.00000
    627       9.7044      0.00000
    628       9.7292      0.00000
    629       9.7412      0.00000
    630       9.7592      0.00000
    631       9.7775      0.00000
    632       9.7876      0.00000
    633       9.8011      0.00000
    634       9.8090      0.00000
    635       9.8172      0.00000
    636       9.8229      0.00000
    637       9.8370      0.00000
    638       9.8508      0.00000
    639       9.8745      0.00000
    640       9.8976      0.00000
    641       9.9329      0.00000
    642       9.9407      0.00000
    643       9.9529      0.00000
    644       9.9823      0.00000
    645       9.9932      0.00000
    646      10.0646      0.00000
    647      10.0950      0.00000
    648      10.1054      0.00000
    649      10.1300      0.00000
    650      10.1352      0.00000
    651      10.1828      0.00000
    652      10.2027      0.00000
    653      10.2167      0.00000
    654      10.2397      0.00000
    655      10.2636      0.00000
    656      10.2655      0.00000
    657      10.3195      0.00000
    658      10.3255      0.00000
    659      10.3301      0.00000
    660      10.3396      0.00000
    661      10.3624      0.00000
    662      10.3668      0.00000
    663      10.3878      0.00000
    664      10.3972      0.00000
    665      10.4202      0.00000
    666      10.4334      0.00000
    667      10.5064      0.00000
    668      10.5249      0.00000
    669      10.5401      0.00000
    670      10.5607      0.00000
    671      10.5671      0.00000
    672      10.5716      0.00000
    673      10.5774      0.00000
    674      10.5977      0.00000
    675      10.6117      0.00000
    676      10.6186      0.00000
    677      10.6558      0.00000
    678      10.6782      0.00000
    679      10.6881      0.00000
    680      10.7042      0.00000
    681      10.7129      0.00000
    682      10.7176      0.00000
    683      10.7555      0.00000
    684      10.7704      0.00000
    685      10.8158      0.00000
    686      10.8705      0.00000
    687      10.8956      0.00000
    688      10.8966      0.00000
    689      10.9194      0.00000
    690      10.9440      0.00000
    691      10.9500      0.00000
    692      10.9642      0.00000
    693      10.9693      0.00000
    694      11.0079      0.00000
    695      11.0164      0.00000
    696      11.0308      0.00000
    697      11.0389      0.00000
    698      11.0548      0.00000
    699      11.1306      0.00000
    700      11.1793      0.00000
    701      11.1814      0.00000
    702      11.1988      0.00000
    703      11.2139      0.00000
    704      11.2261      0.00000
    705      11.2408      0.00000
    706      11.2740      0.00000
    707      11.2773      0.00000
    708      11.3138      0.00000
    709      11.3499      0.00000
    710      11.3828      0.00000
    711      11.4046      0.00000
    712      11.4176      0.00000
    713      11.4250      0.00000
    714      11.4326      0.00000
    715      11.4736      0.00000
    716      11.4895      0.00000
    717      11.5120      0.00000
    718      11.5211      0.00000
    719      11.5324      0.00000
    720      11.5384      0.00000
    721      11.5528      0.00000
    722      11.6023      0.00000
    723      11.6072      0.00000
    724      11.6371      0.00000
    725      11.6521      0.00000
    726      11.6609      0.00000
    727      11.6770      0.00000
    728      11.6957      0.00000
    729      11.7529      0.00000
    730      11.7569      0.00000
    731      11.8090      0.00000
    732      11.8185      0.00000
    733      11.8446      0.00000
    734      11.8586      0.00000
    735      11.8609      0.00000
    736      11.8620      0.00000
    737      11.8737      0.00000
    738      11.8779      0.00000
    739      11.9137      0.00000
    740      11.9295      0.00000
    741      11.9410      0.00000
    742      11.9603      0.00000
    743      11.9662      0.00000
    744      11.9730      0.00000
    745      12.0014      0.00000
    746      12.0088      0.00000
    747      12.0188      0.00000
    748      12.0317      0.00000
    749      12.0416      0.00000
    750      12.0453      0.00000
    751      12.0654      0.00000
    752      12.0856      0.00000
    753      12.0945      0.00000
    754      12.1028      0.00000
    755      12.1345      0.00000
    756      12.1418      0.00000
    757      12.1572      0.00000
    758      12.1710      0.00000
    759      12.1781      0.00000
    760      12.2211      0.00000
    761      12.2269      0.00000
    762      12.2336      0.00000
    763      12.2496      0.00000
    764      12.2586      0.00000
    765      12.2812      0.00000
    766      12.2946      0.00000
    767      12.3388      0.00000
    768      12.4003      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.002
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.002
 -0.013  -0.003 -13.338  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.748   0.048  -0.146  -0.761  -0.054   0.135  -0.014   0.001   0.012  -0.007   0.026  -0.005   0.005
  0.048   2.590  -0.013  -0.054  -0.614   0.009  -0.072   0.001  -0.005   0.024  -0.017   0.001  -0.007
 -0.146  -0.013   2.515   0.135   0.009  -0.542   0.041  -0.001  -0.019  -0.005  -0.012  -0.025   0.010
 -0.761  -0.054   0.135   0.783   0.061  -0.121   0.017   0.001  -0.009   0.004  -0.023   0.004  -0.004
 -0.054  -0.614   0.009   0.061   0.648  -0.005   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.009  -0.542  -0.121  -0.005   0.580  -0.045  -0.002   0.015   0.004   0.010   0.020  -0.007
 -0.014  -0.072   0.041   0.017   0.080  -0.045   0.232   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.015  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.004  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.005  -0.007   0.010  -0.004   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.004  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.690
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.254
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.686   0.000   5.245
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.778   6.954
--------------------------------------------------
tot        238.815 628.514   6.279 873.608



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.230   0.000   0.235
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.082   4.804

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    156.2240: real time    157.1299
    FORNL :  cpu time      0.7030: real time      0.7067
    STRESS:  cpu time      2.0990: real time      2.1088
    FORCOR:  cpu time      0.2119: real time      0.2129
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.50295-13336.39221-14532.71229   330.46214  -220.83295   893.19593
  Hartree  8697.20764  9748.37452  8666.65496   207.33445  -169.48086   709.51742
  E(xc)   -3261.07448 -3257.00417 -3259.93327    -0.99522    -0.06015     0.28394
  Local  -10022.08098-12231.89446 -9953.96961  -532.98281   394.96694 -1599.09990
  n-local  -530.40759  -581.85133  -550.50219    13.08009     0.12731    -3.25346
  augment   651.94723   657.57565   653.58638    -3.84153     0.20997    -0.84664
  Kinetic 19621.41132 19629.52359 19621.38463   -10.78459     7.30753    -1.44928
  Fock    -3082.92479 -3078.48383 -3082.23150     0.36693    -1.34098     0.93683
  -------------------------------------------------------------------------------------
  Total     -49.20422   -52.93185   -40.50250     2.63947    10.89683    -0.71516
  in kB     -26.01135   -27.98193   -21.41127     1.39533     5.76051    -0.37806
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.337E+01 -.140E+02 0.319E+02   -.373E+01 0.143E+02 -.313E+02   0.268E+00 -.171E+00 -.456E+00
   0.248E+01 -.593E+01 0.201E+02   -.284E+01 0.569E+01 -.196E+02   0.263E+00 0.183E+00 -.372E+00
   -.253E+01 0.101E+02 0.289E+02   0.257E+01 -.109E+02 -.285E+02   -.730E-02 0.531E+00 -.284E+00
   -.750E+00 -.983E+01 0.304E+02   0.255E+00 0.937E+01 -.299E+02   0.336E+00 0.325E+00 -.392E+00
   0.468E+01 -.655E+01 0.310E+02   -.496E+01 0.635E+01 -.304E+02   0.206E+00 0.156E+00 -.455E+00
   0.485E+01 0.141E+01 0.244E+02   -.515E+01 -.136E+01 -.238E+02   0.223E+00 -.128E-01 -.400E+00
   0.335E+01 -.464E+01 0.280E+02   -.386E+01 0.426E+01 -.275E+02   0.357E+00 0.276E+00 -.375E+00
   0.140E+02 -.137E+02 0.261E+02   -.138E+02 0.129E+02 -.256E+02   -.787E-01 0.532E+00 -.339E+00
   -.133E+00 0.211E+01 -.203E+02   0.373E+00 -.178E+01 0.199E+02   -.179E+00 -.244E+00 0.260E+00
   -.745E+00 0.823E+01 -.279E+02   0.100E+01 -.792E+01 0.274E+02   -.191E+00 -.226E+00 0.341E+00
   -.335E+01 0.766E+01 -.276E+02   0.365E+01 -.762E+01 0.269E+02   -.215E+00 -.438E-01 0.515E+00
   -.348E+01 0.529E+01 -.261E+02   0.379E+01 -.504E+01 0.255E+02   -.234E+00 -.187E+00 0.404E+00
   -.753E+01 0.207E+01 -.224E+02   0.790E+01 -.172E+01 0.220E+02   -.270E+00 -.257E+00 0.332E+00
   -.156E+02 0.151E+02 -.493E+02   0.158E+02 -.146E+02 0.490E+02   -.164E+00 -.335E+00 0.270E+00
   -.392E+01 0.786E+01 -.266E+02   0.426E+01 -.761E+01 0.261E+02   -.251E+00 -.194E+00 0.408E+00
   -.337E+01 -.816E+01 -.325E+02   0.375E+01 0.787E+01 0.318E+02   -.278E+00 0.180E+00 0.531E+00
   -.135E+02 -.483E+01 -.585E+01   0.126E+02 0.447E+01 0.498E+01   0.922E+00 0.400E+00 0.918E+00
   -.114E+02 -.753E+01 -.643E+01   0.107E+02 0.684E+01 0.556E+01   0.748E+00 0.751E+00 0.896E+00
   -.121E+02 -.728E+01 -.604E+01   0.113E+02 0.653E+01 0.526E+01   0.785E+00 0.808E+00 0.815E+00
   -.111E+02 -.793E+01 -.484E+01   0.106E+02 0.726E+01 0.414E+01   0.549E+00 0.726E+00 0.722E+00
   -.117E+02 -.562E+01 -.663E+01   0.117E+02 0.611E+01 0.634E+01   0.333E-01 -.499E+00 0.297E+00
   -.120E+02 -.611E+01 -.518E+01   0.112E+02 0.546E+01 0.440E+01   0.785E+00 0.704E+00 0.817E+00
   -.116E+02 -.676E+01 -.558E+01   0.108E+02 0.613E+01 0.486E+01   0.793E+00 0.691E+00 0.747E+00
   0.125E+02 0.802E+01 0.640E+01   -.118E+02 -.735E+01 -.558E+01   -.785E+00 -.729E+00 -.854E+00
   0.129E+02 0.532E+01 0.561E+01   -.121E+02 -.473E+01 -.481E+01   -.782E+00 -.648E+00 -.827E+00
   0.147E+02 0.702E+01 0.916E+01   -.142E+02 -.633E+01 -.889E+01   -.588E+00 -.744E+00 -.277E+00
   0.130E+02 0.864E+01 0.544E+01   -.123E+02 -.798E+01 -.457E+01   -.754E+00 -.711E+00 -.907E+00
   0.117E+02 0.706E+01 0.487E+01   -.109E+02 -.636E+01 -.412E+01   -.845E+00 -.758E+00 -.778E+00
   0.959E+01 0.202E+01 0.249E+01   -.882E+01 -.139E+01 -.166E+01   -.814E+00 -.687E+00 -.864E+00
   0.118E+02 0.705E+01 0.724E+01   -.110E+02 -.637E+01 -.640E+01   -.874E+00 -.736E+00 -.871E+00
   0.125E+02 0.117E+02 0.164E+01   -.118E+02 -.102E+02 -.178E+01   -.807E+00 -.164E+01 0.153E+00
   -.187E+02 -.128E+02 -.179E+02   0.209E+02 0.132E+02 0.174E+02   -.217E+01 -.388E+00 0.504E+00
   -.155E+02 -.175E+02 -.217E+02   0.177E+02 0.181E+02 0.211E+02   -.214E+01 -.578E+00 0.632E+00
   -.227E+02 -.116E+02 -.116E+02   0.251E+02 0.115E+02 0.109E+02   -.234E+01 0.153E+00 0.727E+00
   -.191E+02 -.575E+01 -.225E+02   0.210E+02 0.574E+01 0.221E+02   -.183E+01 0.485E-02 0.423E+00
   -.186E+02 -.103E+02 -.188E+02   0.207E+02 0.108E+02 0.181E+02   -.211E+01 -.512E+00 0.698E+00
   -.192E+02 -.140E+02 -.173E+02   0.214E+02 0.144E+02 0.168E+02   -.220E+01 -.417E+00 0.458E+00
   -.171E+02 -.118E+02 -.154E+02   0.192E+02 0.121E+02 0.151E+02   -.208E+01 -.269E+00 0.365E+00
   -.187E+02 -.105E+02 -.187E+02   0.210E+02 0.106E+02 0.181E+02   -.226E+01 -.136E+00 0.610E+00
   0.281E+02 0.112E+02 0.179E+02   -.310E+02 -.112E+02 -.174E+02   0.281E+01 -.287E-01 -.598E+00
   0.211E+02 0.116E+02 0.179E+02   -.227E+02 -.117E+02 -.175E+02   0.157E+01 0.126E+00 -.449E+00
   0.193E+02 0.133E+02 0.187E+02   -.215E+02 -.138E+02 -.181E+02   0.218E+01 0.436E+00 -.596E+00
   0.188E+02 0.123E+02 0.181E+02   -.209E+02 -.127E+02 -.177E+02   0.202E+01 0.400E+00 -.439E+00
   -.245E+00 0.100E+02 0.189E+02   -.134E+01 -.104E+02 -.182E+02   0.155E+01 0.386E+00 -.727E+00
   0.187E+02 0.116E+02 0.176E+02   -.214E+02 -.114E+02 -.167E+02   0.262E+01 -.241E+00 -.913E+00
   0.180E+02 0.106E+02 0.182E+02   -.201E+02 -.109E+02 -.176E+02   0.201E+01 0.322E+00 -.614E+00
   0.183E+02 0.109E+02 0.170E+02   -.205E+02 -.115E+02 -.164E+02   0.220E+01 0.568E+00 -.651E+00
   -.706E+01 0.599E+01 -.235E+02   0.956E+01 -.548E+01 0.206E+02   -.247E+01 -.503E+00 0.288E+01
   0.557E+01 0.506E+01 -.385E+02   -.357E+01 -.515E+01 0.368E+02   -.198E+01 0.907E-01 0.172E+01
   -.973E+01 0.123E+02 -.224E+02   0.120E+02 -.123E+02 0.197E+02   -.227E+01 -.865E-01 0.262E+01
   -.919E+01 0.890E+01 -.268E+02   0.114E+02 -.895E+01 0.242E+02   -.219E+01 0.440E-01 0.260E+01
   -.962E+01 0.662E+01 -.251E+02   0.113E+02 -.649E+01 0.232E+02   -.163E+01 -.130E+00 0.186E+01
   -.128E+02 0.733E+01 -.288E+02   0.149E+02 -.707E+01 0.259E+02   -.210E+01 -.255E+00 0.290E+01
   -.659E+01 0.103E+02 -.250E+02   0.898E+01 -.102E+02 0.224E+02   -.236E+01 -.791E-01 0.266E+01
   -.772E+01 0.980E+01 -.249E+02   0.101E+02 -.968E+01 0.223E+02   -.233E+01 -.127E+00 0.257E+01
   0.131E+02 -.141E+02 0.260E+02   -.155E+02 0.141E+02 -.234E+02   0.241E+01 0.401E-01 -.258E+01
   0.914E+01 -.908E+01 0.234E+02   -.114E+02 0.909E+01 -.209E+02   0.226E+01 -.884E-02 -.246E+01
   0.100E+02 -.336E+01 0.257E+02   -.125E+02 0.260E+01 -.226E+02   0.245E+01 0.772E+00 -.305E+01
   0.622E+01 -.919E+01 0.272E+02   -.866E+01 0.885E+01 -.250E+02   0.241E+01 0.343E+00 -.224E+01
   0.178E+01 -.168E+02 0.246E+02   -.407E+01 0.167E+02 -.221E+02   0.226E+01 0.591E-01 -.254E+01
   0.715E+01 -.885E+01 0.232E+02   -.953E+01 0.891E+01 -.204E+02   0.236E+01 -.607E-01 -.271E+01
   0.662E+01 -.660E+01 0.251E+02   -.861E+01 0.635E+01 -.228E+02   0.196E+01 0.240E+00 -.230E+01
   0.783E+01 -.101E+02 0.278E+02   -.101E+02 0.921E+01 -.244E+02   0.225E+01 0.870E+00 -.335E+01
   0.209E+01 -.249E+02 0.589E+01   -.537E+01 0.233E+02 -.585E+01   0.322E+01 0.155E+01 -.443E-01
   0.835E+00 -.997E+01 -.160E+02   -.426E+01 0.801E+01 0.183E+02   0.338E+01 0.192E+01 -.226E+01
   0.666E+00 -.135E+02 -.113E+02   -.388E+01 0.116E+02 0.132E+02   0.316E+01 0.185E+01 -.181E+01
   0.143E+01 -.179E+02 -.133E+02   -.478E+01 0.159E+02 0.153E+02   0.330E+01 0.201E+01 -.193E+01
   0.519E+00 -.188E+02 -.118E+02   -.374E+01 0.167E+02 0.138E+02   0.317E+01 0.204E+01 -.198E+01
   0.216E+00 -.161E+02 -.142E+02   -.312E+01 0.144E+02 0.157E+02   0.285E+01 0.173E+01 -.146E+01
   0.677E+00 -.148E+02 -.113E+02   -.407E+01 0.129E+02 0.134E+02   0.336E+01 0.191E+01 -.202E+01
   0.798E+00 -.175E+02 -.122E+02   -.399E+01 0.156E+02 0.141E+02   0.314E+01 0.185E+01 -.193E+01
   0.733E+00 0.147E+02 0.141E+02   0.243E+01 -.128E+02 -.160E+02   -.311E+01 -.186E+01 0.181E+01
   -.797E+00 0.161E+02 0.112E+02   0.402E+01 -.141E+02 -.131E+02   -.318E+01 -.201E+01 0.190E+01
   0.133E+02 0.276E+02 0.214E+02   -.119E+02 -.263E+02 -.241E+02   -.138E+01 -.125E+01 0.270E+01
   -.914E+00 0.159E+02 0.124E+02   0.423E+01 -.142E+02 -.145E+02   -.326E+01 -.170E+01 0.203E+01
   -.255E+01 0.145E+02 0.133E+02   0.589E+01 -.125E+02 -.153E+02   -.329E+01 -.196E+01 0.196E+01
   -.193E+01 0.152E+02 0.772E+01   0.521E+01 -.133E+02 -.968E+01   -.324E+01 -.190E+01 0.193E+01
   -.438E+01 0.203E+02 0.152E+02   0.765E+01 -.183E+02 -.171E+02   -.322E+01 -.201E+01 0.187E+01
   0.262E+00 0.191E+02 0.126E+02   0.120E+01 -.176E+02 -.143E+02   -.144E+01 -.145E+01 0.165E+01
   0.683E+02 0.670E+02 -.188E+02   -.813E+02 -.806E+02 0.253E+02   0.105E+02 0.111E+02 -.529E+01
   0.663E+02 0.669E+02 -.205E+02   -.775E+02 -.805E+02 0.270E+02   0.909E+01 0.110E+02 -.528E+01
   0.647E+02 0.662E+02 -.192E+02   -.775E+02 -.791E+02 0.258E+02   0.104E+02 0.105E+02 -.538E+01
   0.643E+02 0.648E+02 -.197E+02   -.769E+02 -.774E+02 0.262E+02   0.102E+02 0.103E+02 -.534E+01
   -.297E+02 0.944E+02 -.387E+02   0.165E+02 -.108E+03 0.454E+02   0.108E+02 0.113E+02 -.536E+01
   0.622E+02 0.665E+02 -.199E+02   -.752E+02 -.801E+02 0.265E+02   0.105E+02 0.110E+02 -.532E+01
   0.637E+02 0.599E+02 -.218E+02   -.763E+02 -.726E+02 0.285E+02   0.103E+02 0.102E+02 -.547E+01
   0.639E+02 0.640E+02 -.217E+02   -.768E+02 -.768E+02 0.283E+02   0.104E+02 0.104E+02 -.532E+01
   -.652E+02 -.649E+02 0.187E+02   0.781E+02 0.778E+02 -.253E+02   -.104E+02 -.104E+02 0.538E+01
   -.644E+02 -.721E+02 0.152E+02   0.774E+02 0.842E+02 -.219E+02   -.105E+02 -.983E+01 0.539E+01
   -.684E+02 -.651E+02 0.229E+02   0.813E+02 0.779E+02 -.292E+02   -.104E+02 -.105E+02 0.509E+01
   -.675E+02 -.507E+02 0.107E+02   0.793E+02 0.628E+02 -.171E+02   -.956E+01 -.981E+01 0.521E+01
   -.633E+02 -.605E+02 0.210E+02   0.760E+02 0.731E+02 -.276E+02   -.103E+02 -.103E+02 0.535E+01
   -.632E+02 -.685E+02 0.227E+02   0.759E+02 0.817E+02 -.296E+02   -.102E+02 -.107E+02 0.561E+01
   -.590E+02 -.689E+02 0.261E+02   0.711E+02 0.822E+02 -.330E+02   -.982E+01 -.108E+02 0.559E+01
   -.624E+02 -.637E+02 0.188E+02   0.752E+02 0.767E+02 -.253E+02   -.103E+02 -.106E+02 0.528E+01
   -.314E+02 -.582E+02 -.786E+02   0.389E+02 0.674E+02 0.942E+02   -.610E+01 -.743E+01 -.127E+02
   -.162E+02 -.452E+02 -.105E+03   0.218E+02 0.529E+02 0.123E+03   -.456E+01 -.627E+01 -.143E+02
   -.331E+02 -.421E+02 -.823E+02   0.404E+02 0.501E+02 0.984E+02   -.589E+01 -.646E+01 -.130E+02
   -.304E+02 -.513E+02 -.895E+02   0.373E+02 0.594E+02 0.106E+03   -.557E+01 -.662E+01 -.133E+02
   -.313E+02 -.506E+02 -.881E+02   0.387E+02 0.582E+02 0.105E+03   -.600E+01 -.618E+01 -.134E+02
   -.345E+02 -.458E+02 -.926E+02   0.421E+02 0.543E+02 0.109E+03   -.613E+01 -.685E+01 -.130E+02
   -.285E+02 -.450E+02 -.859E+02   0.356E+02 0.529E+02 0.102E+03   -.573E+01 -.638E+01 -.131E+02
   -.305E+02 -.475E+02 -.852E+02   0.379E+02 0.554E+02 0.101E+03   -.599E+01 -.635E+01 -.128E+02
   0.341E+02 0.434E+02 0.903E+02   -.410E+02 -.515E+02 -.107E+03   0.561E+01 0.653E+01 0.132E+02
   0.320E+02 0.472E+02 0.840E+02   -.392E+02 -.549E+02 -.100E+03   0.588E+01 0.630E+01 0.131E+02
   0.413E+02 0.608E+02 0.901E+02   -.484E+02 -.703E+02 -.105E+03   0.580E+01 0.768E+01 0.121E+02
   0.327E+02 0.459E+02 0.884E+02   -.405E+02 -.536E+02 -.104E+03   0.638E+01 0.629E+01 0.129E+02
   0.252E+02 0.400E+02 0.891E+02   -.324E+02 -.478E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.303E+02 0.472E+02 0.793E+02   -.377E+02 -.550E+02 -.954E+02   0.604E+01 0.631E+01 0.130E+02
   0.279E+02 0.507E+02 0.893E+02   -.354E+02 -.585E+02 -.105E+03   0.604E+01 0.631E+01 0.130E+02
   0.280E+02 0.483E+02 0.908E+02   -.343E+02 -.586E+02 -.106E+03   0.512E+01 0.832E+01 0.122E+02
   -.103E+03 -.423E+01 0.100E+02   0.121E+03 0.610E+01 -.124E+02   -.145E+02 -.153E+01 0.191E+01
   -.594E+02 -.110E+02 -.829E+02   0.783E+02 0.119E+02 0.811E+02   -.154E+02 -.681E+00 0.158E+01
   -.103E+03 -.827E+00 0.108E+02   0.121E+03 0.277E+01 -.133E+02   -.142E+02 -.159E+01 0.204E+01
   -.103E+03 -.265E+01 0.621E+01   0.120E+03 0.447E+01 -.854E+01   -.142E+02 -.148E+01 0.187E+01
   -.101E+03 -.886E-01 0.892E+01   0.116E+03 0.421E+00 -.108E+02   -.129E+02 -.284E+00 0.146E+01
   -.103E+03 -.230E+01 0.916E+01   0.121E+03 0.358E+01 -.118E+02   -.143E+02 -.104E+01 0.213E+01
   -.990E+02 -.540E+00 0.102E+02   0.117E+03 0.212E+01 -.127E+02   -.141E+02 -.129E+01 0.192E+01
   -.101E+03 -.159E+01 0.106E+02   0.119E+03 0.351E+01 -.133E+02   -.141E+02 -.157E+01 0.215E+01
   0.106E+03 -.158E+01 -.830E+01   -.124E+03 -.178E+00 0.109E+02   0.143E+02 0.143E+01 -.209E+01
   0.103E+03 0.397E+01 -.102E+02   -.121E+03 -.579E+01 0.128E+02   0.140E+02 0.148E+01 -.204E+01
   0.105E+03 0.679E+01 -.115E+02   -.122E+03 -.846E+01 0.142E+02   0.144E+02 0.137E+01 -.219E+01
   0.102E+03 0.365E+01 -.516E+01   -.119E+03 -.583E+01 0.723E+01   0.137E+02 0.177E+01 -.166E+01
   0.924E+02 -.117E+02 -.132E+02   -.110E+03 0.957E+01 0.154E+02   0.143E+02 0.172E+01 -.180E+01
   0.999E+02 0.312E+01 -.125E+02   -.117E+03 -.507E+01 0.153E+02   0.141E+02 0.160E+01 -.223E+01
   0.979E+02 0.754E+01 -.120E+02   -.115E+03 -.941E+01 0.136E+02   0.137E+02 0.151E+01 -.128E+01
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 -----------------------------------------------------------------------------------------------
   0.230E+00 -.144E+01 0.152E+01   -.277E-12 -.256E-12 0.282E-12   0.272E+00 0.889E+00 -.107E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59887      2.70394      4.97937         0.001820      0.045634      0.000127
      1.61138     -1.00089     11.88186        -0.004067      0.002436      0.006181
      1.84251     10.12453      4.95579         0.031540     -0.029047     -0.007742
     -0.20701      6.49283     11.87207        -0.035000     -0.016297      0.004013
     10.92761      2.64853      4.98648        -0.000771      0.002579      0.007226
      8.94841     -0.97590     11.85666         0.003908      0.024605     -0.006197
      9.11156     10.13571      4.98800        -0.024611     -0.013687      0.005136
      7.18156      6.47791     11.83895         0.048110     -0.034512      0.003034
     -0.06478      1.23078      1.91085        -0.002788     -0.003281      0.020615
     -2.03746     -2.43580      8.79621        -0.000880      0.003598      0.002359
     -1.87132      8.71081      1.87791         0.005285     -0.013633     -0.005018
     -3.84956      5.08707      8.78171         0.001620     -0.003817     -0.006322
      7.26964      1.22650      1.91686         0.006902      0.002678      0.006634
      5.29415     -2.40955      8.81053         0.003598      0.006439      0.022203
      5.46892      8.73553      1.89327         0.001022     -0.004251     -0.002680
      3.47845      5.04094      8.76875         0.009830     -0.041593     -0.011195
      1.85586     -5.25257     12.34053        -0.007068     -0.001116      0.005963
      2.03406      5.94814      5.46944        -0.000826      0.005390     -0.000465
      0.05484      2.29463     12.33867         0.000351     -0.000686      0.000054
     11.18889     -1.59470      5.45812        -0.002565     -0.000719     -0.001916
      9.20343     -5.20066     12.34916         0.003897      0.004724     -0.003426
      9.36124      5.93480      5.46123         0.003504      0.000920     -0.000196
      7.38108      2.28215     12.34220        -0.000454      0.001037      0.000679
     -0.29727      5.45170      1.41941         0.000884     -0.000853     -0.000804
     -2.27978      1.81291      8.29788         0.001560     -0.001196      0.000429
     -2.12444     12.95886      1.38955        -0.002512     -0.000746     -0.004351
     -4.09185      9.29916      8.30088        -0.000073      0.000774     -0.000374
      7.02027      5.44443      1.42713         0.001407     -0.000967      0.001389
      5.04260      1.78558      8.30450         0.000477     -0.004584     -0.006121
      5.22710     12.96445      1.41937        -0.002982      0.000718     -0.000220
      3.23560      9.35651      8.26551         0.008900      0.009567      0.002361
      3.82959      5.40404      1.16857        -0.010426     -0.002895      0.011044
      1.84051      1.76475      8.06335        -0.002044     -0.011717     -0.006428
      2.03124     12.90104      1.17092        -0.000447     -0.004009     -0.000436
      0.02854      9.28705      8.03516         0.010115     -0.002001      0.005575
     11.15750      5.39638      1.17166         0.017821      0.003111     -0.002244
      9.18525      1.74624      8.06248         0.004163     -0.003191     -0.007496
      9.34656     12.91518      1.16454         0.001411      0.005371     -0.000763
      7.36933      9.24398      8.06016        -0.002496      0.003923      0.002319
     -0.28623     -1.50900      5.71907         0.005932      0.002030     -0.003098
     -2.26921     -5.16863     12.56592        -0.003476     -0.006529      0.003466
     -2.09726      5.98514      5.70531         0.010144      0.003478     -0.007229
     -4.07415      2.33827     12.58289        -0.002967      0.000849      0.006496
      7.11625     -1.53105      5.71386        -0.010809      0.001042      0.000661
      5.03547     -5.17140     12.59987        -0.006573     -0.003213      0.003624
      5.22814      5.98550      5.71378        -0.006077      0.000299     -0.003022
      3.24852      2.33875     12.58312         0.002242      0.004495      0.000183
      3.77463      2.43246      1.05353        -0.011629     -0.009841      0.011735
      1.74636     -1.21992      8.03087         0.003691     -0.003224     -0.013318
      1.97554      9.92663      1.07431        -0.003679     -0.005132      0.006078
     -0.01887      6.29860      7.95564         0.009876      0.003045     -0.006646
     11.09720      2.40235      1.08360         0.011594     -0.003825     -0.014465
      9.16999     -1.23340      7.96642        -0.002139      0.000514     -0.000480
      9.30194      9.92680      1.07452         0.001398      0.001373      0.003618
      7.31481      6.26811      7.95637         0.003645      0.000693     -0.004038
     -0.23106      1.46719      5.80823         0.004772      0.003096     -0.005829
     -2.22363     -2.18610     12.67731        -0.014715     -0.000742      0.011963
     -2.05378      8.96309      5.80321         0.011021      0.014459      0.001585
     -4.02402      5.31578     12.67926        -0.000996      0.008906      0.006229
      7.08933      1.45190      5.81666         0.001553     -0.004683     -0.005847
      5.09963     -2.19454     12.69104         0.005316     -0.000443     -0.000843
      5.29488      8.96981      5.79887        -0.005809     -0.001300      0.000935
      3.29488      5.31582     12.68357        -0.000562      0.010125      0.002531
      3.62429     -0.19303      2.67136        -0.008204     -0.006033      0.004124
      1.63288     -3.85230      9.63326         0.001218     -0.001305     -0.002749
      1.83204      7.32017      2.74332        -0.008628     -0.000975      0.005157
     -0.15311      3.69380      9.62381         0.005427     -0.000848     -0.007597
     10.95701     -0.20595      2.74614         0.002201     -0.001205     -0.002018
      8.98219     -3.84652      9.60683        -0.004638      0.006428     -0.000445
      9.15584      7.31578      2.74370         0.014571      0.002037      0.008236
      7.17364      3.65776      9.62579         0.000931      0.001720     -0.005870
     -0.09189      4.07187      4.13754         0.000872      0.007436     -0.005217
     -2.07552      0.42442     11.01134        -0.008819     -0.004948     -0.003065
     -1.95472     11.56305      4.10843         0.001687      0.007005      0.006558
     -3.87910      7.92606     11.01435        -0.001301     -0.002600     -0.006445
      7.22562      4.06263      4.14512         0.003703     -0.004109      0.005123
      5.24812      0.41290     11.02230        -0.005510      0.000929      0.002899
      5.48411     11.57379      4.12488        -0.012985     -0.001614     -0.000727
      3.40429      7.93031     11.02631         0.001053      0.006477      0.005451
     -1.79796     -1.97833      5.84210        -0.009073      0.004738      0.002782
     -3.79754     -5.62239     12.70192         0.004553      0.003066     -0.000603
     -3.62224      5.54259      5.84220         0.001825      0.006572      0.001322
     -5.60075      1.89637     12.72076         0.001514      0.002111     -0.002407
      5.59895     -2.02667      5.87109         0.005757      0.007774      0.001617
      3.52174     -5.64071     12.72838        -0.008985      0.006268      0.010020
      3.69937      5.54796      5.85602         0.009531     -0.000848     -0.004630
      1.72219      1.90080     12.71883        -0.001231     -0.002344      0.001134
      5.35627      5.84253      1.03462         0.000913     -0.003907      0.002254
      3.37420      2.17646      7.92573         0.007741      0.006529      0.000650
      3.55537     13.34645      1.04600        -0.004584     -0.001618     -0.002805
      1.56506      9.70808      7.90529         0.002782     -0.002405      0.010067
     12.68432      5.83732      1.03606        -0.010965      0.004558     -0.005920
     10.70446      2.20697      7.91211        -0.001800     -0.000360      0.001628
     10.86965     13.36676      1.01470        -0.006257      0.000182     -0.007340
      8.89223      9.69192      7.92658        -0.003299     -0.002644     -0.000652
      3.89298      1.36732      2.28247        -0.009206      0.000543      0.007577
      1.83732     -2.26208      9.26273        -0.002397     -0.008612      0.009572
      2.09826      8.88581      2.31529         0.004402      0.000087     -0.007196
      0.10050      5.26674      9.20594         0.004192     -0.009075      0.000316
     11.22509      1.36192      2.31929        -0.003583     -0.002762      0.004714
      9.27760     -2.28814      9.20019         0.008359      0.015039     -0.001217
      9.41912      8.88299      2.31389         0.000318     -0.003053     -0.002250
      7.44115      5.22164      9.19211        -0.000500     -0.006006      0.001923
     -0.34591      2.50378      4.56431        -0.001531      0.005007      0.001668
     -2.34385     -1.14167     11.44046         0.004343      0.000747      0.000885
     -2.19294     10.01247      4.55872         0.007836      0.008533      0.003193
     -4.16175      6.36710     11.45061         0.003530     -0.004279     -0.008750
      6.96397      2.49602      4.57882         0.001205      0.005970     -0.003374
      4.97533     -1.15174     11.45302        -0.002223      0.004793     -0.001750
      5.18896     10.01582      4.56121        -0.001437     -0.000911     -0.004558
      3.18304      6.37356     11.43850        -0.005274     -0.001718      0.004394
      5.03811      2.34042      0.10520         0.002019     -0.012392      0.003738
      3.05310     -1.33315      7.11595        -0.008487     -0.009264      0.007898
      3.23522      9.86157      0.11292         0.005421     -0.001811     -0.006949
      1.24867      6.22256      7.00204         0.004707      0.003009      0.009282
     12.34926      2.29143      0.10201        -0.019609     -0.015259      0.004483
     10.41895     -1.33225      6.99679        -0.002614      0.006506     -0.004186
     10.56326      9.84487      0.11588         0.002741     -0.000089     -0.001748
      8.56956      6.20055      6.98972        -0.004660     -0.001181      0.004049
     -1.48983      1.54448      6.76798        -0.000058      0.004935      0.004996
     -3.48222     -2.11641     13.64310         0.006606     -0.005881     -0.013533
     -3.30853      9.04216      6.76583         0.003858      0.012792      0.002017
     -5.28758      5.38478     13.63754         0.002828      0.000442     -0.017057
      5.82058      1.51233      6.76888        -0.006496     -0.001139      0.000487
      3.84677     -2.12680     13.65895        -0.006484      0.003473      0.003304
      4.02612      9.06508      6.75307         0.005305     -0.003853     -0.008533
      2.03276      5.41642     13.63408        -0.003395     -0.005601     -0.000865
      4.85921     -1.08345      2.12304        -0.005458     -0.000959     -0.006460
      2.87877     -4.67216      8.96691        -0.001117      0.002221      0.010547
      3.05692      6.44852      2.11640         0.011551     -0.018462     -0.002345
      1.08494      2.84260      8.98621        -0.000261     -0.002635      0.006083
     12.18290     -1.07384      2.11405        -0.003794      0.001055      0.004083
     10.19425     -4.74888      9.01117         0.001418     -0.003622     -0.007548
     10.38335      6.44085      2.11811        -0.001228     -0.004221      0.002714
      8.40204      2.77977      9.01330        -0.003774      0.006528      0.005528
     -1.32416      4.93660      4.76072        -0.005664      0.012567     -0.002914
     -3.30646      1.29055     11.63573         0.002533     -0.003419     -0.002745
     -3.09709     12.48625      4.77458        -0.009457      0.008438     -0.004578
     -5.10169      8.81736     11.62464         0.000089     -0.005973      0.003205
      5.99459      4.93141      4.77034        -0.000311     -0.003292     -0.002745
      4.02234      1.29283     11.63763         0.000055      0.001091     -0.006316
      4.28393     12.47888      4.75355        -0.004094     -0.008835     -0.003322
      2.21281      8.81360     11.64830        -0.016502      0.002392      0.008379
      3.69126     -0.20431      4.29681        -0.004173     -0.004443     -0.004061
      1.74012     -3.92498     11.22446        -0.006198     -0.000543      0.010649
      1.92009      7.27770      4.34274         0.000348      0.003437     -0.001238
     -0.06210      3.63366     11.22114         0.002254     -0.004918      0.004996
     11.04677     -0.25987      4.34246        -0.003645      0.000431      0.001864
      9.03324     -3.91024     11.20917         0.004582      0.006466     -0.004182
      9.24523      7.27016      4.34173        -0.001117     -0.000963     -0.005452
      7.25185      3.61838     11.22473        -0.000304      0.000270      0.002223
     -0.17467      4.11564      2.53823         0.002441      0.000457     -0.001049
     -2.15676      0.47541      9.41340        -0.000116      0.000069      0.004794
     -2.01924     11.63088      2.52082        -0.008168     -0.000656     -0.011149
     -3.95829      7.96473      9.41669         0.000366      0.001332     -0.001451
      7.13433      4.10766      2.54674        -0.000311      0.001852     -0.007408
      5.16633      0.45175      9.42305        -0.001426     -0.001824     -0.003723
      5.38420     11.62509      2.52853        -0.005501      0.001062      0.000282
      3.39407      8.02794      9.42699         0.018640      0.016496      0.011974
      3.66940      3.89299      1.75304         0.000577     -0.003521      0.006578
      1.65139      0.26554      8.67335         0.006994      0.003013     -0.006766
      1.86084     11.39968      1.76417        -0.001219     -0.001491     -0.004645
     -0.13511      7.78179      8.62388         0.003040     -0.002199      0.007222
     11.01051      3.87996      1.74747         0.009617     -0.001577     -0.008759
      9.06240      0.23470      8.65207        -0.002838      0.006096      0.001449
      9.19915     11.40697      1.74705        -0.001118     -0.001611     -0.002965
      7.20331      7.73859      8.64973        -0.001033     -0.002955     -0.001205
     -0.11985     -0.00872      5.12613        -0.004669      0.006176     -0.000104
     -2.12570     -3.65906     11.98522         0.006922     -0.003681     -0.001102
     -1.93641      7.49587      5.11798         0.003931      0.008745      0.003687
     -3.90886      3.84640     11.99674         0.001560     -0.006518     -0.003858
      7.20174     -0.02159      5.12741         0.006912      0.004375     -0.003184
      5.20336     -3.67216     12.00695        -0.002429      0.002769      0.006731
      5.38740      7.49364      5.12696         0.003281     -0.005785     -0.004869
      3.40440      3.85116     11.99496        -0.002310     -0.003641     -0.001208
      1.31256      4.54102      4.73309        -0.001047      0.007248     -0.000074
     -0.66963      0.88877     11.60445         0.006844      0.004540      0.005860
     -0.49714     11.99062      4.68629        -0.004064      0.009647     -0.013409
     -2.47005      8.37605     11.61245         0.000127     -0.001198     -0.000833
      8.63485      4.52807      4.72860        -0.000025     -0.001043     -0.000315
      6.65828      0.87262     11.60959        -0.001939      0.002963     -0.003984
      6.89665     12.02055      4.71559        -0.000479      0.001444      0.004620
      4.84305      8.41093     11.58862        -0.010741      0.006680      0.007986
      2.21346     -0.67413      2.12649        -0.001095     -0.003698     -0.006167
      0.23585     -4.33285      9.03568         0.003316      0.003175      0.005079
      0.42181      6.85785      2.15767         0.002984     -0.000357     -0.000892
     -1.55558      3.22075      9.03107         0.002417     -0.001710      0.003058
      9.54796     -0.66245      2.15347        -0.001303     -0.000592     -0.001040
      7.56569     -4.29249      9.01815         0.005557      0.023631     -0.013948
      7.74680      6.85102      2.15916        -0.009476     -0.007128     -0.005025
      5.76612      3.19522      9.03235         0.002306     -0.004174     -0.001547
      1.17069      1.76516      6.57844         0.002966      0.008137      0.001599
     -0.82317     -1.88430     13.44695         0.001705     -0.005249      0.010460
     -0.65201      9.30864      6.55361         0.006036      0.001362      0.004068
     -2.62976      5.63566     13.45609        -0.001853     -0.004011     -0.007643
      8.48590      1.75346      6.58980         0.001393      0.003160      0.005628
      6.50501     -1.89197     13.45124        -0.006804      0.006039     -0.006441
      6.68479      9.27250      6.58318         0.002299     -0.003853     -0.003532
      4.69174      5.64682     13.44235        -0.007802      0.000504     -0.001986
      2.37537      2.11489      0.29013         0.001797     -0.002393      0.002641
      0.39200     -1.53386      7.19846        -0.003299      0.000047     -0.001306
      0.57616      9.61951      0.30568        -0.000072     -0.003903     -0.001534
     -1.41098      5.97505      7.18273         0.004315      0.002961     -0.000457
      9.70196      2.09292      0.31036        -0.013682      0.002107      0.007569
      7.77500     -1.54224      7.19602         0.000413      0.002627      0.001243
      7.90187      9.62619      0.30302         0.001668     -0.002500     -0.004008
      5.91067      5.96403      7.19316         0.000262     -0.002390     -0.000524
      3.85281     -1.57991      5.49140        -0.001189     -0.000904     -0.001085
 -----------------------------------------------------------------------------------
    total drift:                                0.004165      0.005522     -0.020340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18400804 eV

  energy  without entropy=    -2095.15579856  energy(sigma->0) =    -2095.16990330

 d Force = 0.7606473E-03[ 0.599E-03, 0.922E-03]  d Energy = 0.7637872E-03-0.314E-05
 d Force = 0.8337471E-01[ 0.816E-01, 0.851E-01]  d Ewald  = 0.8337536E-01-0.645E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9415: real time      2.9528


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.154E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0299
 eigenvalue spectrum of G is  5.7239  0.0997  0.2660


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0240
    FEWALD:  cpu time      0.0134: real time      0.0135
    ORTHCH:  cpu time      0.7324: real time      0.7359
    POTLOK:  cpu time      2.9341: real time      2.9457
    EDDIAG:  cpu time     83.1164: real time     83.5853
    CHARGE:  cpu time      0.2574: real time      0.2586
 writing wavefunctions
     LOOP+:  cpu time   1935.0595: real time   1952.9838


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2439
    SETDIJ:  cpu time      2.6966: real time      2.7091
    TRIAL :  cpu time     85.4867: real time     85.9985
    CORREC:  cpu time     86.6804: real time     87.1236
    CHARGE:  cpu time      0.2595: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    175.3801: real time    176.3510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8940064E-02  (-0.7863460E-02)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9845628 magnetization       3.5735723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.23788769
  -exchange      EXHF   =      4799.95229428
  -V(xc)+E(xc)   XCENC  =      1966.99901988
  PAW double counting   =    318887.82920906  -318010.30325289
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22479837
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17506720 eV

  energy without entropy =    -2095.14685772  energy(sigma->0) =    -2095.16096246
  exchange ACFDT corr.  =        -0.61392300  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2452
    SETDIJ:  cpu time      2.6938: real time      2.7045
    TRIAL :  cpu time     85.7365: real time     86.2257
    CORREC:  cpu time    107.7497: real time    109.5154
    CHARGE:  cpu time      3.4010: real time      3.5260
    --------------------------------------------
      LOOP:  cpu time    199.8367: real time    202.2308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7887755E-02  (-0.1540108E-02)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847050 magnetization       3.5735531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.16952910
  -exchange      EXHF   =      4799.94656858
  -V(xc)+E(xc)   XCENC  =      1966.99649535
  PAW double counting   =    318881.26996908  -318003.74589478
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.29091262
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18295495 eV

  energy without entropy =    -2095.15474547  energy(sigma->0) =    -2095.16885021
  exchange ACFDT corr.  =        -0.61417120  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2245: real time      0.2256
    SETDIJ:  cpu time      2.6927: real time      2.7039
    TRIAL :  cpu time     85.3109: real time     85.8027
    CORREC:  cpu time     86.5577: real time     86.9936
    CHARGE:  cpu time      0.2674: real time      0.2685
    --------------------------------------------
      LOOP:  cpu time    175.0793: real time    176.0234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540172E-02  (-0.2222250E-03)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847436 magnetization       3.5735208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22416803
  -exchange      EXHF   =      4799.95043809
  -V(xc)+E(xc)   XCENC  =      1966.99831390
  PAW double counting   =    318886.82428153  -318009.29949489
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24421427
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18449512 eV

  energy without entropy =    -2095.15628564  energy(sigma->0) =    -2095.17039038
  exchange ACFDT corr.  =        -0.61410865  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2445
    SETDIJ:  cpu time      2.7000: real time      2.7110
    TRIAL :  cpu time     85.3500: real time     85.8319
    CORREC:  cpu time     86.4761: real time     86.9759
    CHARGE:  cpu time      0.2577: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    175.0280: real time    176.0281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2222161E-03  (-0.5289414E-04)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847327 magnetization       3.5734970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22396772
  -exchange      EXHF   =      4799.94995847
  -V(xc)+E(xc)   XCENC  =      1966.99809864
  PAW double counting   =    318888.07612621  -318010.55174606
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24353541
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18471734 eV

  energy without entropy =    -2095.15650786  energy(sigma->0) =    -2095.17061260
  exchange ACFDT corr.  =        -0.61407080  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6941: real time      2.7052
    TRIAL :  cpu time     85.3262: real time     85.8119
    CORREC:  cpu time     86.3456: real time     86.8312
    CHARGE:  cpu time      0.2579: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    174.8776: real time    175.8644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5288989E-04  (-0.1302499E-04)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847441 magnetization       3.5734870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22256318
  -exchange      EXHF   =      4799.94963036
  -V(xc)+E(xc)   XCENC  =      1966.99794862
  PAW double counting   =    318887.56568083  -318010.04115155
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24466384
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18477023 eV

  energy without entropy =    -2095.15656075  energy(sigma->0) =    -2095.17066549
  exchange ACFDT corr.  =        -0.61405797  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2438
    SETDIJ:  cpu time      2.7020: real time      2.7130
    TRIAL :  cpu time     85.3521: real time     85.8193
    CORREC:  cpu time     86.5996: real time     87.0635
    CHARGE:  cpu time      0.2670: real time      0.2683
    --------------------------------------------
      LOOP:  cpu time    175.1643: real time    176.1212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301330E-04  (-0.4354632E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847544 magnetization       3.5734820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22364832
  -exchange      EXHF   =      4799.94967689
  -V(xc)+E(xc)   XCENC  =      1966.99798449
  PAW double counting   =    318886.85769911  -318009.33307212
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24377182
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18478324 eV

  energy without entropy =    -2095.15657376  energy(sigma->0) =    -2095.17067850
  exchange ACFDT corr.  =        -0.61404669  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2443
    SETDIJ:  cpu time      2.6977: real time      2.7086
    TRIAL :  cpu time     85.3347: real time     85.8341
    CORREC:  cpu time     86.3605: real time     86.8721
    CHARGE:  cpu time      0.2589: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    174.8957: real time    175.9282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4349818E-05  (-0.1761039E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847548 magnetization       3.5734762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22541406
  -exchange      EXHF   =      4799.94970456
  -V(xc)+E(xc)   XCENC  =      1966.99801717
  PAW double counting   =    318886.51011950  -318008.98552144
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24204185
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18478759 eV

  energy without entropy =    -2095.15657811  energy(sigma->0) =    -2095.17068285
  exchange ACFDT corr.  =        -0.61403635  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2439
    SETDIJ:  cpu time      2.6940: real time      2.7048
    TRIAL :  cpu time     85.5097: real time     85.9633
    CORREC:  cpu time     86.6784: real time     87.1428
    CHARGE:  cpu time      0.2579: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    175.3949: real time    176.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761584E-05  (-0.9105912E-06)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847520 magnetization       3.5734704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22585195
  -exchange      EXHF   =      4799.94962906
  -V(xc)+E(xc)   XCENC  =      1966.99799731
  PAW double counting   =    318886.55523857  -318009.03062733
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24152354
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18478935 eV

  energy without entropy =    -2095.15657987  energy(sigma->0) =    -2095.17068461
  exchange ACFDT corr.  =        -0.61402984  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2425
    SETDIJ:  cpu time      2.6989: real time      2.7096
    TRIAL :  cpu time     85.2767: real time     85.7421
    CORREC:  cpu time     86.5833: real time     87.0530
    EDDIAG:  cpu time     83.1730: real time     83.6189
    CHARGE:  cpu time      0.3018: real time      0.3038
    --------------------------------------------
      LOOP:  cpu time    258.2759: real time    259.6739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9119649E-06  (-0.4024222E-06)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847531 magnetization       3.5734680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.93916108
  -Hartree energ DENC   =    -27112.22596210
  -exchange      EXHF   =      4799.94956109
  -V(xc)+E(xc)   XCENC  =      1966.99798434
  PAW double counting   =    318886.74890753  -318009.22425282
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24139638
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18479026 eV

  energy without entropy =    -2095.15658079  energy(sigma->0) =    -2095.17068553
  exchange ACFDT corr.  =        -0.61402688  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9000


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2731       2  -5.0946       3  -5.2826       4  -5.1721       5  -5.1244
       6  -5.1742       7  -5.1372       8  -5.2795       9  -5.2553      10  -5.1534
      11  -5.1705      12  -5.0894      13  -5.1989      14  -5.2201      15  -5.1069
      16  -5.2704      17 -70.7257      18 -70.7460      19 -70.6945      20 -70.7323
      21 -71.2147      22 -70.6875      23 -70.7014      24 -70.7340      25 -70.6879
      26 -70.8860      27 -70.7357      28 -70.6987      29 -70.7327      30 -70.7812
      31 -71.0869      32 -81.9778      33 -82.0276      34 -82.0798      35 -82.1007
      36 -82.0048      37 -81.9646      38 -82.0334      39 -82.0164      40 -82.0990
      41 -82.0854      42 -81.9708      43 -81.9437      44 -82.0719      45 -82.1592
      46 -81.9844      47 -81.9790      48 -82.0642      49 -82.1407      50 -81.9632
      51 -81.9917      52 -82.1471      53 -81.9980      54 -81.9561      55 -81.9582
      56 -81.9800      57 -81.9787      58 -82.0948      59 -82.0028      60 -81.9980
      61 -81.9864      62 -82.0391      63 -82.1337      64 -82.0276      65 -81.6600
      66 -81.6255      67 -81.6177      68 -81.6614      69 -81.8293      70 -81.6034
      71 -81.6131      72 -81.6277      73 -81.5703      74 -82.0718      75 -81.6505
      76 -81.6116      77 -81.6201      78 -81.6619      79 -82.2970      80 -63.4605
      81 -63.6401      82 -63.3733      83 -63.3831      84 -63.8299      85 -63.5240
      86 -63.4256      87 -63.3769      88 -63.3885      89 -63.4417      90 -63.4755
      91 -63.6130      92 -63.4204      93 -63.3720      94 -63.5006      95 -63.4250
      96 -64.5182      97 -64.3340      98 -64.2373      99 -64.2349     100 -64.3148
     101 -64.3646     102 -64.2138     103 -64.2299     104 -64.2407     105 -64.2066
     106 -64.5724     107 -64.2617     108 -64.2375     109 -64.2445     110 -64.2891
     111 -64.6764     112 -63.3836     113 -63.8806     114 -63.2943     115 -63.3467
     116 -63.7283     117 -63.3470     118 -63.2923     119 -63.2925     120 -63.3048
     121 -63.3316     122 -63.3814     123 -63.4001     124 -63.3478     125 -63.3049
     126 -63.4819     127 -63.4116     128 -64.3896     129 -64.2042     130 -64.1189
     131 -64.1459     132 -64.1648     133 -64.2405     134 -64.1216     135 -64.1022
     136 -64.1121     137 -64.0734     138 -64.4410     139 -64.1847     140 -64.1194
     141 -64.1154     142 -64.2080     143 -64.5813     144 -64.3081     145 -63.1052
     146 -63.1080     147 -63.0776     148 -63.1160     149 -63.4630     150 -63.0576
     151 -63.0830     152 -63.1055     153 -63.0391     154 -63.4133     155 -63.1016
     156 -63.0716     157 -63.0958     158 -63.1275     159 -64.1213     160 -64.1772
     161 -64.2649     162 -64.1740     163 -64.1813     164 -64.2259     165 -64.1432
     166 -64.1423     167 -64.1516     168 -64.2018     169 -64.1726     170 -64.1641
     171 -64.1176     172 -64.2146     173 -64.2222     174 -64.1490     175 -64.1994
     176 -63.0973     177 -63.0293     178 -64.3719     179 -63.1200     180 -63.0538
     181 -63.0704     182 -63.1128     183 -64.5915     184 -63.4026     185 -63.1108
     186 -63.0844     187 -63.0535     188 -63.1170     189 -63.3617     190 -63.0456
     191 -63.0874     192 -64.2408     193 -64.2100     194 -64.3152     195 -64.2823
     196 -64.2154     197 -64.2163     198 -64.2568     199 -64.3174     200 -64.3074
     201 -64.3806     202 -64.1863     203 -64.2004     204 -64.3776     205 -64.2845
     206 -64.1922     207 -64.2055     208 -42.7219



 E-fermi :  -1.2882     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2574449360

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8247      1.00000
      2     -23.7569      1.00000
      3     -23.7158      1.00000
      4     -23.6939      1.00000
      5     -23.5982      1.00000
      6     -23.5891      1.00000
      7     -23.5512      1.00000
      8     -23.5470      1.00000
      9     -23.4727      1.00000
     10     -23.3794      1.00000
     11     -23.3378      1.00000
     12     -23.2858      1.00000
     13     -23.2739      1.00000
     14     -23.2557      1.00000
     15     -23.2426      1.00000
     16     -23.2222      1.00000
     17     -23.0499      1.00000
     18     -23.0288      1.00000
     19     -23.0178      1.00000
     20     -22.9957      1.00000
     21     -22.9912      1.00000
     22     -22.9800      1.00000
     23     -22.9647      1.00000
     24     -22.9555      1.00000
     25     -22.9518      1.00000
     26     -22.9430      1.00000
     27     -22.9275      1.00000
     28     -22.9233      1.00000
     29     -22.7050      1.00000
     30     -22.6224      1.00000
     31     -22.5765      1.00000
     32     -22.5464      1.00000
     33     -22.4498      1.00000
     34     -22.4012      1.00000
     35     -22.3744      1.00000
     36     -22.3440      1.00000
     37     -22.3390      1.00000
     38     -22.3355      1.00000
     39     -22.3165      1.00000
     40     -22.3109      1.00000
     41     -22.2960      1.00000
     42     -22.2872      1.00000
     43     -22.2714      1.00000
     44     -22.2573      1.00000
     45     -22.1445      1.00000
     46     -21.9806      1.00000
     47     -21.9445      1.00000
     48     -21.9045      1.00000
     49     -21.8641      1.00000
     50     -21.8569      1.00000
     51     -21.8557      1.00000
     52     -21.8416      1.00000
     53     -21.8233      1.00000
     54     -21.8181      1.00000
     55     -21.8173      1.00000
     56     -21.8143      1.00000
     57     -21.8109      1.00000
     58     -21.7942      1.00000
     59     -21.7920      1.00000
     60     -21.7894      1.00000
     61     -21.7860      1.00000
     62     -21.7728      1.00000
     63     -21.7649      1.00000
     64     -21.7553      1.00000
     65     -21.7440      1.00000
     66     -21.7421      1.00000
     67     -21.7318      1.00000
     68     -21.6022      1.00000
     69     -21.5855      1.00000
     70     -21.5266      1.00000
     71     -21.4966      1.00000
     72     -21.4824      1.00000
     73     -21.4528      1.00000
     74     -21.4397      1.00000
     75     -21.4106      1.00000
     76     -21.4053      1.00000
     77     -21.3843      1.00000
     78     -21.3757      1.00000
     79     -21.3611      1.00000
     80     -21.3548      1.00000
     81     -21.3257      1.00000
     82     -21.3176      1.00000
     83     -21.2861      1.00000
     84     -21.2826      1.00000
     85     -21.2776      1.00000
     86     -21.2619      1.00000
     87     -21.2435      1.00000
     88     -21.1542      1.00000
     89     -21.1436      1.00000
     90     -21.0869      1.00000
     91     -21.0780      1.00000
     92     -21.0657      1.00000
     93     -21.0501      1.00000
     94     -21.0422      1.00000
     95     -21.0305      1.00000
     96     -21.0110      1.00000
     97     -20.9995      1.00000
     98     -20.9879      1.00000
     99     -20.9816      1.00000
    100     -20.9736      1.00000
    101     -20.9688      1.00000
    102     -20.9619      1.00000
    103     -20.9546      1.00000
    104     -20.9500      1.00000
    105     -20.9333      1.00000
    106     -20.9099      1.00000
    107     -20.9077      1.00000
    108     -20.9033      1.00000
    109     -20.8918      1.00000
    110     -20.8883      1.00000
    111     -20.8777      1.00000
    112     -20.8730      1.00000
    113     -20.8675      1.00000
    114     -20.8654      1.00000
    115     -20.8290      1.00000
    116     -20.8160      1.00000
    117     -20.7319      1.00000
    118     -20.7264      1.00000
    119     -20.6917      1.00000
    120     -20.6768      1.00000
    121     -20.6487      1.00000
    122     -20.6430      1.00000
    123     -20.5432      1.00000
    124     -20.5415      1.00000
    125     -20.5172      1.00000
    126     -20.5046      1.00000
    127     -20.4763      1.00000
    128     -20.4678      1.00000
    129     -13.5602      1.00000
    130     -13.5602      1.00000
    131     -13.5513      1.00000
    132     -13.5433      1.00000
    133     -13.5332      1.00000
    134     -13.5330      1.00000
    135     -13.5254      1.00000
    136     -13.5232      1.00000
    137     -13.5137      1.00000
    138     -13.5034      1.00000
    139     -13.5032      1.00000
    140     -13.4972      1.00000
    141     -13.4923      1.00000
    142     -13.4857      1.00000
    143     -13.4809      1.00000
    144     -13.4766      1.00000
    145     -13.4739      1.00000
    146     -13.4598      1.00000
    147     -13.4592      1.00000
    148     -13.4541      1.00000
    149     -13.4537      1.00000
    150     -13.4485      1.00000
    151     -13.4357      1.00000
    152     -13.4293      1.00000
    153     -13.4288      1.00000
    154     -13.4283      1.00000
    155     -13.4255      1.00000
    156     -13.4180      1.00000
    157     -13.4087      1.00000
    158     -13.4027      1.00000
    159     -13.3992      1.00000
    160     -13.3917      1.00000
    161     -13.3859      1.00000
    162     -13.3852      1.00000
    163     -13.3791      1.00000
    164     -13.3760      1.00000
    165     -13.3756      1.00000
    166     -13.3738      1.00000
    167     -13.3689      1.00000
    168     -13.3644      1.00000
    169     -13.3561      1.00000
    170     -13.3486      1.00000
    171     -13.3432      1.00000
    172     -13.3378      1.00000
    173     -13.3287      1.00000
    174     -13.3133      1.00000
    175     -13.3000      1.00000
    176     -13.2935      1.00000
    177     -11.5781      1.00000
    178     -11.4723      1.00000
    179     -11.3955      1.00000
    180     -11.3707      1.00000
    181     -10.9649      1.00000
    182     -10.9558      1.00000
    183     -10.8621      1.00000
    184     -10.8419      1.00000
    185     -10.8212      1.00000
    186     -10.8067      1.00000
    187     -10.7503      1.00000
    188     -10.7198      1.00000
    189     -10.6766      1.00000
    190     -10.6054      1.00000
    191     -10.5679      1.00000
    192     -10.5214      1.00000
    193     -10.2166      1.00000
    194     -10.1563      1.00000
    195     -10.1275      1.00000
    196     -10.0981      1.00000
    197     -10.0412      1.00000
    198     -10.0025      1.00000
    199      -9.9681      1.00000
    200      -9.9634      1.00000
    201      -9.9323      1.00000
    202      -9.8323      1.00000
    203      -9.8039      1.00000
    204      -9.7719      1.00000
    205      -9.5571      1.00000
    206      -9.4824      1.00000
    207      -9.3210      1.00000
    208      -9.2663      1.00000
    209      -9.0702      1.00000
    210      -9.0511      1.00000
    211      -9.0336      1.00000
    212      -8.9387      1.00000
    213      -8.8932      1.00000
    214      -8.8455      1.00000
    215      -8.8325      1.00000
    216      -8.8083      1.00000
    217      -8.8074      1.00000
    218      -8.7805      1.00000
    219      -8.7605      1.00000
    220      -8.7447      1.00000
    221      -8.6416      1.00000
    222      -8.5762      1.00000
    223      -8.4733      1.00000
    224      -8.4018      1.00000
    225      -8.3556      1.00000
    226      -8.2004      1.00000
    227      -8.1863      1.00000
    228      -8.1472      1.00000
    229      -8.0612      1.00000
    230      -8.0413      1.00000
    231      -7.9914      1.00000
    232      -7.9848      1.00000
    233      -7.9709      1.00000
    234      -7.9470      1.00000
    235      -7.9109      1.00000
    236      -7.8984      1.00000
    237      -7.8881      1.00000
    238      -7.8599      1.00000
    239      -7.8376      1.00000
    240      -7.8177      1.00000
    241      -7.8056      1.00000
    242      -7.7851      1.00000
    243      -7.7702      1.00000
    244      -7.7158      1.00000
    245      -7.7139      1.00000
    246      -7.6898      1.00000
    247      -7.6616      1.00000
    248      -7.6378      1.00000
    249      -7.5906      1.00000
    250      -7.5545      1.00000
    251      -7.5393      1.00000
    252      -7.5253      1.00000
    253      -7.5167      1.00000
    254      -7.4677      1.00000
    255      -7.4444      1.00000
    256      -7.4045      1.00000
    257      -7.3991      1.00000
    258      -7.3926      1.00000
    259      -7.3395      1.00000
    260      -7.3332      1.00000
    261      -7.2825      1.00000
    262      -7.2079      1.00000
    263      -6.8942      1.00000
    264      -6.8565      1.00000
    265      -6.8373      1.00000
    266      -6.8023      1.00000
    267      -6.7752      1.00000
    268      -6.7722      1.00000
    269      -6.7421      1.00000
    270      -6.7365      1.00000
    271      -6.7006      1.00000
    272      -6.6968      1.00000
    273      -6.6749      1.00000
    274      -6.6514      1.00000
    275      -6.6393      1.00000
    276      -6.5973      1.00000
    277      -6.5971      1.00000
    278      -6.5665      1.00000
    279      -6.5482      1.00000
    280      -6.5424      1.00000
    281      -6.5194      1.00000
    282      -6.4833      1.00000
    283      -6.4646      1.00000
    284      -6.4326      1.00000
    285      -6.4137      1.00000
    286      -6.3963      1.00000
    287      -6.3856      1.00000
    288      -6.3669      1.00000
    289      -6.3587      1.00000
    290      -6.3135      1.00000
    291      -6.2866      1.00000
    292      -6.2830      1.00000
    293      -6.2476      1.00000
    294      -6.2192      1.00000
    295      -6.2021      1.00000
    296      -6.1862      1.00000
    297      -6.1805      1.00000
    298      -6.1675      1.00000
    299      -6.1390      1.00000
    300      -6.1256      1.00000
    301      -6.1105      1.00000
    302      -6.0700      1.00000
    303      -6.0677      1.00000
    304      -6.0487      1.00000
    305      -6.0258      1.00000
    306      -6.0110      1.00000
    307      -5.9939      1.00000
    308      -5.9606      1.00000
    309      -5.9142      1.00000
    310      -5.8663      1.00000
    311      -5.8348      1.00000
    312      -5.7930      1.00000
    313      -5.7669      1.00000
    314      -5.7400      1.00000
    315      -5.7331      1.00000
    316      -5.7005      1.00000
    317      -5.6798      1.00000
    318      -5.5775      1.00000
    319      -5.5568      1.00000
    320      -5.5189      1.00000
    321      -5.5086      1.00000
    322      -5.4275      1.00000
    323      -5.4044      1.00000
    324      -5.3954      1.00000
    325      -5.3656      1.00000
    326      -5.3443      1.00000
    327      -5.3407      1.00000
    328      -5.2945      1.00000
    329      -5.2860      1.00000
    330      -5.2698      1.00000
    331      -5.2381      1.00000
    332      -5.2051      1.00000
    333      -5.1995      1.00000
    334      -5.1681      1.00000
    335      -5.1569      1.00000
    336      -5.1122      1.00000
    337      -5.1085      1.00000
    338      -5.0810      1.00000
    339      -5.0682      1.00000
    340      -5.0447      1.00000
    341      -4.9937      1.00000
    342      -4.9844      1.00000
    343      -4.9714      1.00000
    344      -4.9535      1.00000
    345      -4.9395      1.00000
    346      -4.9262      1.00000
    347      -4.9105      1.00000
    348      -4.9044      1.00000
    349      -4.9007      1.00000
    350      -4.8698      1.00000
    351      -4.8562      1.00000
    352      -4.8331      1.00000
    353      -4.8219      1.00000
    354      -4.8127      1.00000
    355      -4.8061      1.00000
    356      -4.7848      1.00000
    357      -4.7829      1.00000
    358      -4.7592      1.00000
    359      -4.7446      1.00000
    360      -4.7273      1.00000
    361      -4.7036      1.00000
    362      -4.6885      1.00000
    363      -4.6810      1.00000
    364      -4.6730      1.00000
    365      -4.6624      1.00000
    366      -4.6548      1.00000
    367      -4.6448      1.00000
    368      -4.6113      1.00000
    369      -4.5957      1.00000
    370      -4.5782      1.00000
    371      -4.5616      1.00000
    372      -4.5539      1.00000
    373      -4.5434      1.00000
    374      -4.5336      1.00000
    375      -4.5204      1.00000
    376      -4.4977      1.00000
    377      -4.4770      1.00000
    378      -4.4734      1.00000
    379      -4.4642      1.00000
    380      -4.4598      1.00000
    381      -4.4396      1.00000
    382      -4.4309      1.00000
    383      -4.4247      1.00000
    384      -4.4035      1.00000
    385      -4.3984      1.00000
    386      -4.3952      1.00000
    387      -4.3732      1.00000
    388      -4.3592      1.00000
    389      -4.3358      1.00000
    390      -4.3187      1.00000
    391      -4.3112      1.00000
    392      -4.3056      1.00000
    393      -4.2894      1.00000
    394      -4.2773      1.00000
    395      -4.2584      1.00000
    396      -4.2496      1.00000
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    733      11.8366      0.00000
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    767      12.3143      0.00000
    768      12.4046      0.00000
 Fermi energy:        -1.2881961179

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7885      1.00000
      2     -23.7540      1.00000
      3     -23.7175      1.00000
      4     -23.6881      1.00000
      5     -23.5914      1.00000
      6     -23.5875      1.00000
      7     -23.5508      1.00000
      8     -23.5430      1.00000
      9     -23.4224      1.00000
     10     -23.3878      1.00000
     11     -23.3425      1.00000
     12     -23.2825      1.00000
     13     -23.2671      1.00000
     14     -23.2521      1.00000
     15     -23.2387      1.00000
     16     -23.2184      1.00000
     17     -23.0404      1.00000
     18     -23.0222      1.00000
     19     -23.0104      1.00000
     20     -23.0000      1.00000
     21     -22.9918      1.00000
     22     -22.9752      1.00000
     23     -22.9572      1.00000
     24     -22.9556      1.00000
     25     -22.9501      1.00000
     26     -22.9395      1.00000
     27     -22.9247      1.00000
     28     -22.9182      1.00000
     29     -22.6405      1.00000
     30     -22.6181      1.00000
     31     -22.5769      1.00000
     32     -22.5411      1.00000
     33     -22.4318      1.00000
     34     -22.3861      1.00000
     35     -22.3639      1.00000
     36     -22.3407      1.00000
     37     -22.3345      1.00000
     38     -22.3312      1.00000
     39     -22.3130      1.00000
     40     -22.3085      1.00000
     41     -22.2980      1.00000
     42     -22.2851      1.00000
     43     -22.2712      1.00000
     44     -22.2483      1.00000
     45     -21.9719      1.00000
     46     -21.9514      1.00000
     47     -21.9110      1.00000
     48     -21.8657      1.00000
     49     -21.8641      1.00000
     50     -21.8522      1.00000
     51     -21.8417      1.00000
     52     -21.8232      1.00000
     53     -21.8177      1.00000
     54     -21.8162      1.00000
     55     -21.8153      1.00000
     56     -21.8114      1.00000
     57     -21.7938      1.00000
     58     -21.7917      1.00000
     59     -21.7892      1.00000
     60     -21.7856      1.00000
     61     -21.7707      1.00000
     62     -21.7572      1.00000
     63     -21.7439      1.00000
     64     -21.7424      1.00000
     65     -21.7421      1.00000
     66     -21.7319      1.00000
     67     -21.6153      1.00000
     68     -21.5774      1.00000
     69     -21.5456      1.00000
     70     -21.4925      1.00000
     71     -21.4699      1.00000
     72     -21.4471      1.00000
     73     -21.4262      1.00000
     74     -21.4078      1.00000
     75     -21.3821      1.00000
     76     -21.3680      1.00000
     77     -21.3628      1.00000
     78     -21.3298      1.00000
     79     -21.3188      1.00000
     80     -21.2825      1.00000
     81     -21.2790      1.00000
     82     -21.2699      1.00000
     83     -21.2509      1.00000
     84     -21.2306      1.00000
     85     -21.1772      1.00000
     86     -21.1686      1.00000
     87     -21.1462      1.00000
     88     -21.1290      1.00000
     89     -21.0986      1.00000
     90     -21.0758      1.00000
     91     -21.0678      1.00000
     92     -21.0610      1.00000
     93     -21.0456      1.00000
     94     -21.0410      1.00000
     95     -21.0106      1.00000
     96     -21.0004      1.00000
     97     -20.9980      1.00000
     98     -20.9820      1.00000
     99     -20.9781      1.00000
    100     -20.9718      1.00000
    101     -20.9685      1.00000
    102     -20.9590      1.00000
    103     -20.9497      1.00000
    104     -20.9471      1.00000
    105     -20.9164      1.00000
    106     -20.9095      1.00000
    107     -20.9072      1.00000
    108     -20.8965      1.00000
    109     -20.8897      1.00000
    110     -20.8788      1.00000
    111     -20.8727      1.00000
    112     -20.8675      1.00000
    113     -20.8653      1.00000
    114     -20.8380      1.00000
    115     -20.8287      1.00000
    116     -20.8159      1.00000
    117     -20.7315      1.00000
    118     -20.7264      1.00000
    119     -20.6906      1.00000
    120     -20.6769      1.00000
    121     -20.6487      1.00000
    122     -20.6430      1.00000
    123     -20.5429      1.00000
    124     -20.5414      1.00000
    125     -20.5162      1.00000
    126     -20.5048      1.00000
    127     -20.4763      1.00000
    128     -20.4678      1.00000
    129     -13.5606      1.00000
    130     -13.5604      1.00000
    131     -13.5513      1.00000
    132     -13.5433      1.00000
    133     -13.5333      1.00000
    134     -13.5331      1.00000
    135     -13.5255      1.00000
    136     -13.5232      1.00000
    137     -13.5137      1.00000
    138     -13.5033      1.00000
    139     -13.5031      1.00000
    140     -13.4973      1.00000
    141     -13.4925      1.00000
    142     -13.4860      1.00000
    143     -13.4809      1.00000
    144     -13.4767      1.00000
    145     -13.4733      1.00000
    146     -13.4598      1.00000
    147     -13.4592      1.00000
    148     -13.4541      1.00000
    149     -13.4537      1.00000
    150     -13.4484      1.00000
    151     -13.4356      1.00000
    152     -13.4293      1.00000
    153     -13.4286      1.00000
    154     -13.4281      1.00000
    155     -13.4254      1.00000
    156     -13.4180      1.00000
    157     -13.4086      1.00000
    158     -13.4027      1.00000
    159     -13.3992      1.00000
    160     -13.3917      1.00000
    161     -13.3859      1.00000
    162     -13.3850      1.00000
    163     -13.3791      1.00000
    164     -13.3760      1.00000
    165     -13.3756      1.00000
    166     -13.3738      1.00000
    167     -13.3689      1.00000
    168     -13.3643      1.00000
    169     -13.3561      1.00000
    170     -13.3486      1.00000
    171     -13.3432      1.00000
    172     -13.3377      1.00000
    173     -13.3287      1.00000
    174     -13.3133      1.00000
    175     -13.3000      1.00000
    176     -13.2935      1.00000
    177     -11.5714      1.00000
    178     -11.4596      1.00000
    179     -11.3785      1.00000
    180     -11.3420      1.00000
    181     -10.9585      1.00000
    182     -10.9420      1.00000
    183     -10.8319      1.00000
    184     -10.8159      1.00000
    185     -10.8093      1.00000
    186     -10.7751      1.00000
    187     -10.7117      1.00000
    188     -10.7008      1.00000
    189     -10.6550      1.00000
    190     -10.5925      1.00000
    191     -10.5477      1.00000
    192     -10.4916      1.00000
    193     -10.1683      1.00000
    194     -10.1198      1.00000
    195     -10.0974      1.00000
    196     -10.0536      1.00000
    197     -10.0341      1.00000
    198      -9.9960      1.00000
    199      -9.9513      1.00000
    200      -9.9069      1.00000
    201      -9.8354      1.00000
    202      -9.8132      1.00000
    203      -9.7721      1.00000
    204      -9.7665      1.00000
    205      -9.2584      1.00000
    206      -9.0582      1.00000
    207      -8.9943      1.00000
    208      -8.9596      1.00000
    209      -8.9166      1.00000
    210      -8.8867      1.00000
    211      -8.8266      1.00000
    212      -8.8211      1.00000
    213      -8.7941      1.00000
    214      -8.7802      1.00000
    215      -8.7625      1.00000
    216      -8.6655      1.00000
    217      -8.6168      1.00000
    218      -8.4771      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.002
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.002   0.003  -0.001  -3.606  13.707
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.312  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.417  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.003  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.749   0.048  -0.146  -0.761  -0.054   0.135  -0.015   0.001   0.012  -0.007   0.026  -0.005   0.005
  0.048   2.590  -0.013  -0.054  -0.613   0.009  -0.072   0.001  -0.005   0.024  -0.017   0.001  -0.007
 -0.146  -0.013   2.516   0.135   0.009  -0.542   0.041  -0.001  -0.019  -0.005  -0.012  -0.025   0.010
 -0.761  -0.054   0.135   0.783   0.061  -0.121   0.018   0.001  -0.009   0.005  -0.023   0.004  -0.004
 -0.054  -0.613   0.009   0.061   0.648  -0.005   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.009  -0.542  -0.121  -0.005   0.580  -0.046  -0.002   0.016   0.004   0.010   0.020  -0.007
 -0.015  -0.072   0.041   0.018   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.007   0.024  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.017  -0.012  -0.023   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.005  -0.007   0.010  -0.004   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.004  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.690
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.025   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.733   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.777   6.954
--------------------------------------------------
tot        238.815 628.514   6.279 873.608



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.021   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.025
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.230   0.000   0.235
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.083   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.2418: real time    157.1738
    FORNL :  cpu time      0.7153: real time      0.7187
    STRESS:  cpu time      2.1064: real time      2.1164
    FORCOR:  cpu time      0.2125: real time      0.2135
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.53241-13336.48620-14532.58209   330.55898  -221.16719   893.24338
  Hartree  8697.30904  9748.16782  8666.74910   207.42150  -169.53732   709.57278
  E(xc)   -3261.07422 -3257.00627 -3259.93334    -0.99558    -0.05900     0.28435
  Local  -10022.17766-12231.58281 -9954.18010  -533.17718   395.33485 -1599.20652
  n-local  -530.41053  -581.82231  -550.50088    13.07239     0.09695    -3.25575
  augment   651.94875   657.57793   653.58645    -3.84016     0.21148    -0.84550
  Kinetic 19621.41951 19629.53916 19621.35814   -10.76707     7.33378    -1.45565
  Fock    -3082.92630 -3078.48766 -3082.23358     0.36548    -1.33943     0.93651
  -------------------------------------------------------------------------------------
  Total     -49.22344   -52.87996   -40.51592     2.63835    10.87412    -0.72640
  in kB     -26.02151   -27.95450   -21.41837     1.39474     5.74850    -0.38400
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.338E+01 -.137E+02 0.319E+02   -.374E+01 0.140E+02 -.313E+02   0.267E+00 -.174E+00 -.456E+00
   0.247E+01 -.591E+01 0.202E+02   -.283E+01 0.566E+01 -.197E+02   0.263E+00 0.182E+00 -.374E+00
   -.232E+01 0.990E+01 0.288E+02   0.236E+01 -.107E+02 -.284E+02   -.944E-02 0.534E+00 -.284E+00
   -.934E+00 -.991E+01 0.305E+02   0.439E+00 0.945E+01 -.300E+02   0.337E+00 0.326E+00 -.393E+00
   0.465E+01 -.657E+01 0.310E+02   -.493E+01 0.636E+01 -.304E+02   0.207E+00 0.156E+00 -.455E+00
   0.487E+01 0.156E+01 0.243E+02   -.517E+01 -.151E+01 -.238E+02   0.224E+00 -.148E-01 -.398E+00
   0.320E+01 -.471E+01 0.281E+02   -.372E+01 0.432E+01 -.276E+02   0.358E+00 0.276E+00 -.377E+00
   0.143E+02 -.139E+02 0.261E+02   -.141E+02 0.132E+02 -.257E+02   -.805E-01 0.536E+00 -.340E+00
   -.117E+00 0.209E+01 -.201E+02   0.355E+00 -.177E+01 0.198E+02   -.178E+00 -.243E+00 0.259E+00
   -.761E+00 0.828E+01 -.279E+02   0.102E+01 -.797E+01 0.274E+02   -.191E+00 -.227E+00 0.341E+00
   -.331E+01 0.758E+01 -.276E+02   0.361E+01 -.753E+01 0.269E+02   -.215E+00 -.439E-01 0.515E+00
   -.350E+01 0.525E+01 -.261E+02   0.382E+01 -.500E+01 0.255E+02   -.235E+00 -.186E+00 0.404E+00
   -.749E+01 0.212E+01 -.224E+02   0.786E+01 -.177E+01 0.220E+02   -.271E+00 -.258E+00 0.335E+00
   -.156E+02 0.151E+02 -.492E+02   0.158E+02 -.147E+02 0.488E+02   -.163E+00 -.336E+00 0.268E+00
   -.394E+01 0.782E+01 -.266E+02   0.428E+01 -.757E+01 0.261E+02   -.253E+00 -.193E+00 0.411E+00
   -.330E+01 -.847E+01 -.326E+02   0.369E+01 0.817E+01 0.319E+02   -.278E+00 0.186E+00 0.529E+00
   -.134E+02 -.483E+01 -.581E+01   0.126E+02 0.447E+01 0.494E+01   0.921E+00 0.395E+00 0.912E+00
   -.114E+02 -.756E+01 -.646E+01   0.107E+02 0.687E+01 0.560E+01   0.751E+00 0.753E+00 0.899E+00
   -.121E+02 -.728E+01 -.603E+01   0.113E+02 0.654E+01 0.525E+01   0.789E+00 0.811E+00 0.815E+00
   -.111E+02 -.791E+01 -.481E+01   0.106E+02 0.724E+01 0.412E+01   0.549E+00 0.726E+00 0.719E+00
   -.117E+02 -.564E+01 -.664E+01   0.117E+02 0.613E+01 0.634E+01   0.284E-01 -.494E+00 0.309E+00
   -.120E+02 -.612E+01 -.518E+01   0.112E+02 0.547E+01 0.440E+01   0.783E+00 0.706E+00 0.816E+00
   -.116E+02 -.674E+01 -.560E+01   0.108E+02 0.611E+01 0.487E+01   0.796E+00 0.687E+00 0.747E+00
   0.125E+02 0.803E+01 0.642E+01   -.118E+02 -.736E+01 -.560E+01   -.789E+00 -.727E+00 -.859E+00
   0.129E+02 0.534E+01 0.561E+01   -.121E+02 -.474E+01 -.481E+01   -.783E+00 -.650E+00 -.822E+00
   0.147E+02 0.703E+01 0.918E+01   -.142E+02 -.634E+01 -.890E+01   -.584E+00 -.745E+00 -.293E+00
   0.130E+02 0.862E+01 0.545E+01   -.123E+02 -.797E+01 -.458E+01   -.753E+00 -.708E+00 -.907E+00
   0.117E+02 0.707E+01 0.487E+01   -.109E+02 -.637E+01 -.412E+01   -.850E+00 -.761E+00 -.776E+00
   0.959E+01 0.204E+01 0.250E+01   -.882E+01 -.142E+01 -.167E+01   -.812E+00 -.685E+00 -.863E+00
   0.118E+02 0.705E+01 0.723E+01   -.110E+02 -.637E+01 -.639E+01   -.878E+00 -.739E+00 -.869E+00
   0.125E+02 0.118E+02 0.163E+01   -.118E+02 -.102E+02 -.176E+01   -.804E+00 -.164E+01 0.148E+00
   -.188E+02 -.127E+02 -.179E+02   0.210E+02 0.131E+02 0.174E+02   -.214E+01 -.400E+00 0.496E+00
   -.155E+02 -.175E+02 -.217E+02   0.176E+02 0.181E+02 0.211E+02   -.213E+01 -.553E+00 0.638E+00
   -.227E+02 -.117E+02 -.116E+02   0.251E+02 0.115E+02 0.109E+02   -.234E+01 0.161E+00 0.723E+00
   -.191E+02 -.574E+01 -.225E+02   0.210E+02 0.574E+01 0.221E+02   -.184E+01 0.114E-02 0.421E+00
   -.185E+02 -.103E+02 -.187E+02   0.207E+02 0.108E+02 0.181E+02   -.213E+01 -.513E+00 0.693E+00
   -.192E+02 -.141E+02 -.173E+02   0.214E+02 0.145E+02 0.168E+02   -.219E+01 -.398E+00 0.473E+00
   -.171E+02 -.118E+02 -.154E+02   0.192E+02 0.121E+02 0.151E+02   -.208E+01 -.272E+00 0.361E+00
   -.188E+02 -.105E+02 -.187E+02   0.211E+02 0.106E+02 0.181E+02   -.225E+01 -.144E+00 0.598E+00
   0.281E+02 0.112E+02 0.179E+02   -.310E+02 -.112E+02 -.173E+02   0.280E+01 -.168E-01 -.592E+00
   0.211E+02 0.116E+02 0.180E+02   -.227E+02 -.117E+02 -.175E+02   0.157E+01 0.124E+00 -.448E+00
   0.193E+02 0.133E+02 0.187E+02   -.215E+02 -.137E+02 -.181E+02   0.217E+01 0.447E+00 -.585E+00
   0.188E+02 0.123E+02 0.181E+02   -.208E+02 -.127E+02 -.177E+02   0.203E+01 0.382E+00 -.464E+00
   -.293E+00 0.998E+01 0.189E+02   -.130E+01 -.104E+02 -.182E+02   0.158E+01 0.395E+00 -.731E+00
   0.187E+02 0.116E+02 0.176E+02   -.214E+02 -.114E+02 -.167E+02   0.260E+01 -.231E+00 -.907E+00
   0.180E+02 0.105E+02 0.182E+02   -.201E+02 -.108E+02 -.176E+02   0.202E+01 0.317E+00 -.613E+00
   0.183E+02 0.109E+02 0.170E+02   -.205E+02 -.115E+02 -.164E+02   0.218E+01 0.559E+00 -.653E+00
   -.712E+01 0.599E+01 -.235E+02   0.961E+01 -.548E+01 0.206E+02   -.244E+01 -.502E+00 0.286E+01
   0.565E+01 0.509E+01 -.386E+02   -.364E+01 -.519E+01 0.368E+02   -.200E+01 0.887E-01 0.176E+01
   -.975E+01 0.123E+02 -.224E+02   0.121E+02 -.122E+02 0.197E+02   -.226E+01 -.734E-01 0.261E+01
   -.919E+01 0.889E+01 -.268E+02   0.114E+02 -.893E+01 0.242E+02   -.220E+01 0.403E-01 0.261E+01
   -.957E+01 0.662E+01 -.251E+02   0.112E+02 -.649E+01 0.232E+02   -.165E+01 -.130E+00 0.188E+01
   -.128E+02 0.734E+01 -.288E+02   0.149E+02 -.708E+01 0.258E+02   -.210E+01 -.249E+00 0.288E+01
   -.657E+01 0.103E+02 -.251E+02   0.897E+01 -.102E+02 0.224E+02   -.236E+01 -.851E-01 0.266E+01
   -.771E+01 0.978E+01 -.250E+02   0.101E+02 -.966E+01 0.224E+02   -.233E+01 -.124E+00 0.259E+01
   0.131E+02 -.141E+02 0.260E+02   -.155E+02 0.140E+02 -.234E+02   0.239E+01 0.439E-01 -.256E+01
   0.909E+01 -.907E+01 0.234E+02   -.114E+02 0.908E+01 -.209E+02   0.228E+01 -.110E-01 -.248E+01
   0.100E+02 -.338E+01 0.257E+02   -.125E+02 0.261E+01 -.226E+02   0.244E+01 0.768E+00 -.304E+01
   0.616E+01 -.917E+01 0.273E+02   -.860E+01 0.884E+01 -.250E+02   0.243E+01 0.335E+00 -.226E+01
   0.179E+01 -.168E+02 0.246E+02   -.409E+01 0.167E+02 -.221E+02   0.226E+01 0.655E-01 -.253E+01
   0.719E+01 -.884E+01 0.231E+02   -.957E+01 0.891E+01 -.204E+02   0.233E+01 -.549E-01 -.270E+01
   0.658E+01 -.660E+01 0.251E+02   -.858E+01 0.636E+01 -.228E+02   0.197E+01 0.239E+00 -.231E+01
   0.787E+01 -.101E+02 0.278E+02   -.101E+02 0.920E+01 -.244E+02   0.223E+01 0.848E+00 -.335E+01
   0.207E+01 -.248E+02 0.588E+01   -.535E+01 0.233E+02 -.584E+01   0.323E+01 0.155E+01 -.538E-01
   0.790E+00 -.992E+01 -.160E+02   -.423E+01 0.798E+01 0.183E+02   0.339E+01 0.191E+01 -.224E+01
   0.640E+00 -.135E+02 -.113E+02   -.386E+01 0.116E+02 0.132E+02   0.317E+01 0.184E+01 -.181E+01
   0.144E+01 -.179E+02 -.133E+02   -.479E+01 0.159E+02 0.153E+02   0.329E+01 0.200E+01 -.191E+01
   0.553E+00 -.187E+02 -.118E+02   -.377E+01 0.167E+02 0.138E+02   0.315E+01 0.204E+01 -.198E+01
   0.158E+00 -.161E+02 -.142E+02   -.307E+01 0.143E+02 0.157E+02   0.288E+01 0.173E+01 -.146E+01
   0.716E+00 -.148E+02 -.113E+02   -.410E+01 0.129E+02 0.133E+02   0.333E+01 0.189E+01 -.204E+01
   0.856E+00 -.175E+02 -.122E+02   -.404E+01 0.156E+02 0.142E+02   0.312E+01 0.184E+01 -.192E+01
   0.772E+00 0.147E+02 0.141E+02   0.239E+01 -.128E+02 -.160E+02   -.311E+01 -.186E+01 0.182E+01
   -.893E+00 0.161E+02 0.112E+02   0.411E+01 -.141E+02 -.131E+02   -.315E+01 -.200E+01 0.190E+01
   0.134E+02 0.276E+02 0.214E+02   -.120E+02 -.264E+02 -.242E+02   -.140E+01 -.124E+01 0.267E+01
   -.919E+00 0.159E+02 0.125E+02   0.424E+01 -.141E+02 -.145E+02   -.326E+01 -.170E+01 0.203E+01
   -.259E+01 0.145E+02 0.133E+02   0.593E+01 -.125E+02 -.153E+02   -.329E+01 -.195E+01 0.195E+01
   -.191E+01 0.152E+02 0.774E+01   0.520E+01 -.133E+02 -.969E+01   -.324E+01 -.190E+01 0.191E+01
   -.443E+01 0.203E+02 0.152E+02   0.769E+01 -.183E+02 -.171E+02   -.321E+01 -.200E+01 0.187E+01
   0.344E+00 0.191E+02 0.126E+02   0.113E+01 -.177E+02 -.143E+02   -.147E+01 -.146E+01 0.166E+01
   0.682E+02 0.670E+02 -.188E+02   -.812E+02 -.807E+02 0.253E+02   0.105E+02 0.111E+02 -.529E+01
   0.664E+02 0.669E+02 -.205E+02   -.776E+02 -.805E+02 0.270E+02   0.909E+01 0.111E+02 -.528E+01
   0.647E+02 0.661E+02 -.192E+02   -.775E+02 -.790E+02 0.258E+02   0.103E+02 0.105E+02 -.538E+01
   0.644E+02 0.648E+02 -.197E+02   -.770E+02 -.774E+02 0.262E+02   0.102E+02 0.103E+02 -.533E+01
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 -----------------------------------------------------------------------------------------------
   0.257E+00 -.144E+01 0.149E+01   -.266E-12 0.725E-12 -.213E-12   0.235E+00 0.883E+00 -.105E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59893      2.70544      4.97939         0.002634      0.044078     -0.000614
      1.61125     -1.00081     11.88207        -0.004139      0.002264      0.006653
      1.84355     10.12357      4.95552         0.030668     -0.027160     -0.006922
     -0.20816      6.49229     11.87220        -0.034157     -0.015898      0.003942
     10.92758      2.64861      4.98672        -0.000904      0.002108      0.007000
      8.94853     -0.97508     11.85645         0.003920      0.024313     -0.006813
      9.11075     10.13527      4.98817        -0.024272     -0.013176      0.005645
      7.18314      6.47676     11.83904         0.046733     -0.033497      0.002381
     -0.06487      1.23067      1.91153        -0.002795     -0.003686      0.019618
     -2.03749     -2.43568      8.79630        -0.000389      0.003480      0.001999
     -1.87115      8.71038      1.87774         0.004494     -0.012445     -0.004403
     -3.84951      5.08694      8.78151         0.002187     -0.003964     -0.006061
      7.26987      1.22661      1.91708         0.006776      0.002745      0.005495
      5.29427     -2.40933      8.81128         0.003125      0.006446      0.021614
      5.46896      8.73539      1.89318         0.001783     -0.004569     -0.003780
      3.47878      5.03956      8.76838         0.009265     -0.040348     -0.009669
      1.85563     -5.25259     12.34072        -0.004933     -0.002885      0.005116
      2.03408      5.94830      5.46946         0.001343      0.005269      0.003196
      0.05487      2.29460     12.33867         0.003014     -0.000210     -0.001947
     11.18878     -1.59471      5.45807        -0.002724      0.000452     -0.001628
      9.20357     -5.20048     12.34904         0.000332      0.003855      0.002940
      9.36132      5.93483      5.46125         0.002990      0.000460     -0.000618
      7.38104      2.28218     12.34221        -0.000984      0.000798     -0.001622
     -0.29724      5.45167      1.41932        -0.001201     -0.000378     -0.004170
     -2.27976      1.81289      8.29791         0.002559     -0.000439      0.003178
     -2.12454     12.95882      1.38937        -0.001009     -0.001710     -0.008985
     -4.09184      9.29922      8.30088         0.000703      0.003646     -0.000650
      7.02029      5.44441      1.42715        -0.001343     -0.001645      0.000755
      5.04263      1.78544      8.30437         0.000992     -0.003185     -0.003309
      5.22704     12.96448      1.41935        -0.005123      0.000087     -0.001817
      3.23593      9.35681      8.26559         0.006778      0.009176      0.000601
      3.82935      5.40388      1.16882         0.010954     -0.006211      0.002133
      1.84058      1.76452      8.06319        -0.001178      0.006529      0.002565
      2.03112     12.90089      1.17089         0.004701      0.002682     -0.004697
      0.02881      9.28705      8.03541         0.001925     -0.004075      0.006852
     11.15781      5.39641      1.17154        -0.001890     -0.000025     -0.005367
      9.18522      1.74617      8.06237         0.009793      0.008793      0.004090
      9.34650     12.91532      1.16456        -0.002361      0.000479     -0.006302
      7.36915      9.24400      8.06023         0.008608      0.000414     -0.005417
     -0.28617     -1.50896      5.71898        -0.010353      0.006737      0.003939
     -2.26921     -5.16877     12.56601         0.002547     -0.004860     -0.000154
     -2.09699      5.98530      5.70516        -0.000815      0.012202      0.002354
     -4.07427      2.33828     12.58308         0.004591     -0.007367     -0.020079
      7.11600     -1.53105      5.71387         0.007311      0.004821     -0.000731
      5.03533     -5.17143     12.60001        -0.021326      0.000061      0.010515
      5.22814      5.98552      5.71370         0.000068     -0.003765     -0.004683
      3.24864      2.33884     12.58311        -0.009375      0.001594     -0.001001
      3.77427      2.43225      1.05388         0.009865     -0.008749      0.000218
      1.74645     -1.22006      8.03057        -0.007954     -0.005116      0.012725
      1.97543      9.92645      1.07436         0.007882      0.005848     -0.004129
     -0.01867      6.29864      7.95555         0.005006      0.000395      0.008973
     11.09724      2.40219      1.08334        -0.004543     -0.004447     -0.000613
      9.16991     -1.23328      7.96646         0.003014      0.004543     -0.009201
      9.30206      9.92684      1.07456        -0.005227     -0.002352      0.000449
      7.31477      6.26811      7.95631         0.004855      0.006927      0.003393
     -0.23091      1.46734      5.80805        -0.015826      0.004685      0.016622
     -2.22381     -2.18617     12.67751         0.003821     -0.004437     -0.004359
     -2.05350      8.96352      5.80320         0.007345      0.010579      0.011425
     -4.02411      5.31588     12.67930         0.013092      0.001665     -0.009698
      7.08933      1.45187      5.81659         0.001889     -0.002082     -0.005161
      5.09975     -2.19451     12.69095        -0.012726      0.002109      0.010443
      5.29480      8.96972      5.79880         0.004073     -0.001512     -0.003688
      3.29489      5.31609     12.68354        -0.014042     -0.004818      0.005808
      3.62406     -0.19318      2.67148         0.000529     -0.007075     -0.005092
      1.63289     -3.85231      9.63332         0.002769     -0.005178      0.009558
      1.83194      7.32012      2.74337         0.003757     -0.004348      0.000209
     -0.15294      3.69375      9.62368         0.001323     -0.003939      0.003207
     10.95718     -0.20600      2.74616        -0.017237      0.003457     -0.002703
      8.98210     -3.84622      9.60676         0.009859      0.003057     -0.002357
      9.15613      7.31580      2.74382        -0.009715     -0.008924     -0.009998
      7.17368      3.65783      9.62567        -0.005777     -0.011639      0.001697
     -0.09191      4.07211      4.13741         0.000409      0.006136      0.001427
     -2.07571      0.42428     11.01135         0.010823      0.002377      0.001429
     -1.95471     11.56331      4.10850        -0.006795      0.006037     -0.008869
     -3.87916      7.92599     11.01421         0.006191     -0.001445     -0.005048
      7.22569      4.06256      4.14519         0.003923      0.000359     -0.006192
      5.24804      0.41291     11.02238        -0.002362     -0.000553     -0.010275
      5.48383     11.57372      4.12486        -0.004905      0.003296     -0.001017
      3.40426      7.93052     11.02651        -0.010373      0.001256      0.011869
     -1.79816     -1.97816      5.84220         0.000442      0.006243      0.001528
     -3.79752     -5.62231     12.70192         0.001565      0.002395      0.000476
     -3.62216      5.54281      5.84224         0.007408      0.005689      0.000454
     -5.60068      1.89643     12.72069        -0.006235     -0.000578     -0.000565
      5.59910     -2.02643      5.87114        -0.011306      0.004918      0.002124
      3.52138     -5.64053     12.72872         0.000622      0.007307      0.009290
      3.69948      5.54791      5.85587         0.003872     -0.000739     -0.005018
      1.72213      1.90072     12.71886         0.008434     -0.000067      0.002641
      5.35630      5.84239      1.03470        -0.011863     -0.006762      0.001899
      3.37433      2.17666      7.92575         0.002404      0.005114     -0.000816
      3.55527     13.34641      1.04591        -0.006958     -0.002551     -0.001792
      1.56516      9.70801      7.90561         0.012290     -0.001139      0.008250
     12.68420      5.83752      1.03588         0.006529      0.007106     -0.006184
     10.70452      2.20698      7.91215        -0.006533     -0.001329     -0.000475
     10.86957     13.36679      1.01446        -0.005768      0.000880     -0.007319
      8.89222      9.69185      7.92656        -0.007360     -0.003548     -0.000365
      3.89266      1.36726      2.28277        -0.010647     -0.002377      0.010369
      1.83725     -2.26227      9.26296        -0.001852      0.005656     -0.002408
      2.09840      8.88574      2.31513         0.002099     -0.005890     -0.000776
      0.10064      5.26654      9.20589         0.004818     -0.001963     -0.005444
     11.22499      1.36190      2.31939        -0.001355      0.000247     -0.000759
      9.27786     -2.28775      9.20020         0.004036      0.004326      0.005853
      9.41915      8.88290      2.31386         0.002621      0.001432     -0.001766
      7.44114      5.22147      9.19216        -0.001896      0.008177     -0.004823
     -0.34596      2.50395      4.56438        -0.000669      0.012163     -0.003561
     -2.34372     -1.14166     11.44050         0.002820     -0.007426      0.006164
     -2.19268     10.01271      4.55886         0.008254      0.014688     -0.001485
     -4.16164      6.36695     11.45034         0.002647     -0.005291     -0.007466
      6.96402      2.49611      4.57875         0.001691     -0.002432      0.000858
      4.97526     -1.15164     11.45300        -0.001601      0.002384     -0.001680
      5.18891     10.01578      4.56108        -0.001588     -0.004408     -0.001005
      3.18287      6.37351     11.43865        -0.002812      0.012225     -0.005425
      5.03818      2.34001      0.10532        -0.015932     -0.010960      0.019970
      3.05288     -1.33347      7.11614         0.005766     -0.011728     -0.005990
      3.23535      9.86153      0.11276        -0.007413     -0.000678      0.005930
      1.24893      6.22265      7.00225         0.009566      0.003080      0.003397
     12.34882      2.29092      0.10199        -0.003333     -0.014821     -0.010288
     10.41890     -1.33204      6.99662        -0.010465      0.007440      0.002322
     10.56332      9.84487      0.11588         0.004702     -0.000193     -0.001573
      8.56955      6.20050      6.98972        -0.004651     -0.001156      0.003886
     -1.48981      1.54464      6.76813         0.010103      0.004089     -0.004670
     -3.48224     -2.11657     13.64288        -0.006254     -0.004624     -0.001638
     -3.30840      9.04258      6.76587         0.004980      0.011794     -0.002583
     -5.28754      5.38482     13.63705        -0.011909      0.002555     -0.002419
      5.82047      1.51227      6.76879        -0.002939     -0.002175     -0.003986
      3.84655     -2.12669     13.65907         0.008232      0.002112     -0.010786
      4.02617      9.06497      6.75289        -0.000969     -0.002850     -0.002178
      2.03257      5.41626     13.63414         0.003148     -0.003657     -0.005947
      4.85905     -1.08350      2.12281        -0.009958      0.001432     -0.003278
      2.87887     -4.67222      8.96712        -0.000265      0.001889      0.010147
      3.05708      6.44811      2.11648        -0.007403     -0.001033      0.011585
      1.08496      2.84248      8.98637         0.007676     -0.010581     -0.001850
     12.18280     -1.07383      2.11415         0.004492     -0.002321      0.001977
     10.19430     -4.74899      9.01094        -0.013053      0.009884      0.003283
     10.38337      6.44068      2.11817         0.003383     -0.005831      0.001143
      8.40199      2.77991      9.01342         0.005429     -0.003593     -0.001865
     -1.32428      4.93697      4.76056         0.003212      0.005019     -0.011131
     -3.30637      1.29039     11.63563        -0.011306      0.005772      0.008852
     -3.09738     12.48651      4.77443         0.000108      0.001270     -0.009882
     -5.10166      8.81715     11.62471        -0.003084     -0.003702      0.004049
      5.99458      4.93130      4.77025        -0.002421     -0.001235      0.000103
      4.02227      1.29293     11.63748         0.001880     -0.000151     -0.007163
      4.28368     12.47871      4.75353        -0.007888     -0.006222      0.000088
      2.21230      8.81363     11.64856        -0.000302     -0.009403     -0.001964
      3.69113     -0.20446      4.29668        -0.004633     -0.005555      0.004024
      1.73991     -3.92501     11.22476        -0.004945      0.001350      0.001475
      1.92009      7.27781      4.34275        -0.000036      0.001472     -0.001887
     -0.06203      3.63354     11.22122         0.002503      0.000151     -0.003106
     11.04665     -0.25985      4.34248        -0.002660      0.000450      0.001014
      9.03339     -3.91006     11.20911         0.003930      0.006837     -0.006320
      9.24522      7.27012      4.34164         0.000526      0.000347      0.003740
      7.25184      3.61840     11.22477         0.000297      0.000438     -0.002373
     -0.17459      4.11567      2.53817         0.002029      0.001604     -0.003852
     -2.15677      0.47540      9.41348         0.000484     -0.002169      0.000786
     -2.01950     11.63086      2.52050        -0.007519     -0.002091      0.002247
     -3.95828      7.96480      9.41657        -0.000181      0.000095     -0.001051
      7.13435      4.10768      2.54661         0.002238     -0.002581      0.004323
      5.16628      0.45170      9.42289        -0.000700     -0.003941      0.003482
      5.38402     11.62514      2.52852        -0.005515     -0.000314      0.002051
      3.39468      8.02851      9.42733         0.015232      0.018680      0.006914
      3.66941      3.89280      1.75325        -0.001183     -0.002292      0.010128
      1.65161      0.26557      8.67313         0.006597     -0.007836     -0.008196
      1.86081     11.39971      1.76403        -0.003075     -0.011992     -0.002705
     -0.13500      7.78174      8.62411         0.004383     -0.002457      0.005186
     11.01085      3.87993      1.74717         0.011509     -0.001746     -0.010090
      9.06232      0.23484      8.65209        -0.003486      0.002406      0.002371
      9.19912     11.40695      1.74695        -0.000253      0.003542     -0.002539
      7.20328      7.73861      8.64968        -0.001942     -0.007005     -0.000520
     -0.11999     -0.00851      5.12612        -0.002622      0.001608     -0.001868
     -2.12550     -3.65920     11.98521         0.003963     -0.000110      0.001868
     -1.93628      7.49622      5.11810         0.004961      0.006577      0.002437
     -3.90881      3.84627     11.99664         0.000368     -0.001581      0.000642
      7.20197     -0.02152      5.12728         0.005792      0.000546     -0.001945
      5.20328     -3.67212     12.00716        -0.000723      0.000178      0.003977
      5.38749      7.49351      5.12682         0.001071      0.001559     -0.001997
      3.40432      3.85112     11.99493        -0.001137      0.005936      0.000015
      1.31254      4.54127      4.73310        -0.005131      0.004791     -0.001380
     -0.66949      0.88886     11.60458        -0.006524     -0.005880     -0.002120
     -0.49726     11.99095      4.68589         0.000713      0.009947     -0.010721
     -2.47004      8.37601     11.61242        -0.004697     -0.003864     -0.003430
      8.63489      4.52807      4.72861         0.001170     -0.000464      0.000853
      6.65819      0.87270     11.60945         0.001674      0.004201     -0.001643
      6.89654     12.02056      4.71570        -0.007655     -0.002266      0.001043
      4.84274      8.41119     11.58893        -0.006540      0.008031      0.009748
      2.21340     -0.67425      2.12628        -0.003379     -0.003854     -0.005882
      0.23591     -4.33278      9.03581        -0.000607      0.000168      0.002457
      0.42185      6.85781      2.15762         0.000624     -0.001796     -0.002145
     -1.55552      3.22068      9.03115         0.003179     -0.000363      0.000954
      9.54783     -0.66251      2.15339         0.008694      0.003520      0.003441
      7.56581     -4.29175      9.01766         0.001416      0.020885     -0.012837
      7.74664      6.85086      2.15905         0.011867      0.005009      0.003650
      5.76616      3.19507      9.03228         0.003173     -0.003299     -0.001677
      1.17075      1.76541      6.57842         0.001997      0.007290     -0.003649
     -0.82319     -1.88448     13.44727        -0.007607     -0.006473      0.004497
     -0.65177      9.30868      6.55376         0.008722      0.002585      0.005416
     -2.62971      5.63555     13.45594        -0.003713     -0.004056     -0.006760
      8.48590      1.75355      6.58991        -0.003193      0.002681     -0.000104
      6.50489     -1.89177     13.45114         0.001703      0.005678     -0.001573
      6.68487      9.27238      6.58308        -0.001868     -0.004706     -0.005623
      4.69148      5.64684     13.44227         0.004267      0.003779      0.009252
      2.37542      2.11480      0.29021        -0.005535     -0.004195      0.000628
      0.39188     -1.53386      7.19840        -0.000429      0.000473     -0.000940
      0.57618      9.61939      0.30567        -0.001863     -0.005297      0.001870
     -1.41080      5.97516      7.18272         0.004889      0.001021     -0.005603
      9.70158      2.09299      0.31062        -0.009897      0.002271      0.008173
      7.77496     -1.54215      7.19599        -0.000395      0.002551      0.001059
      7.90190      9.62610      0.30289         0.009314      0.000248      0.002839
      5.91067      5.96394      7.19311        -0.000511     -0.002196     -0.001080
      3.85276     -1.57994      5.49139         0.001165     -0.000503      0.002549
 -----------------------------------------------------------------------------------
    total drift:                               -0.007806      0.004668     -0.013238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18479026 eV

  energy  without entropy=    -2095.15658079  energy(sigma->0) =    -2095.17068553

 d Force = 0.7730712E-03[ 0.616E-03, 0.930E-03]  d Energy = 0.7822233E-03-0.915E-05
 d Force =-0.6718563E-02[-0.875E-02,-0.469E-02]  d Ewald  =-0.6718611E-02 0.480E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9449: real time      2.9567


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.157E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2852
 eigenvalue spectrum of G is  3.5421  0.2109  0.1027


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0949
    FEWALD:  cpu time      0.0126: real time      0.0127
    ORTHCH:  cpu time      0.7344: real time      0.7379
    POTLOK:  cpu time      2.9513: real time      2.9634
    EDDIAG:  cpu time     83.2620: real time     83.7276
    CHARGE:  cpu time      0.2558: real time      0.2573
 writing wavefunctions
     LOOP+:  cpu time   2021.0563: real time   2044.2239


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2462: real time      0.2485
    SETDIJ:  cpu time      2.6854: real time      2.6985
    TRIAL :  cpu time     85.3933: real time     85.9706
    CORREC:  cpu time     86.2284: real time     86.7698
    CHARGE:  cpu time      0.2619: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time    174.8297: real time    175.9653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4705749E-02  (-0.4142744E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848508 magnetization       3.5733121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.36823904
  -exchange      EXHF   =      4799.95360937
  -V(xc)+E(xc)   XCENC  =      1967.00006819
  PAW double counting   =    318883.06803548  -318005.54772635
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.37882331
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18008360 eV

  energy without entropy =    -2095.15187412  energy(sigma->0) =    -2095.16597886
  exchange ACFDT corr.  =        -0.61420262  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2476
    SETDIJ:  cpu time      2.6935: real time      2.7050
    TRIAL :  cpu time     85.7279: real time     86.2641
    CORREC:  cpu time    126.8493: real time    128.3413
    CHARGE:  cpu time      0.2520: real time      0.2532
    --------------------------------------------
      LOOP:  cpu time    215.7800: real time    217.8252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4146602E-02  (-0.9015376E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848190 magnetization       3.5733518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.55227835
  -exchange      EXHF   =      4799.95800869
  -V(xc)+E(xc)   XCENC  =      1967.00247912
  PAW double counting   =    318890.04250592  -318012.52009617
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20784148
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18423021 eV

  energy without entropy =    -2095.15602073  energy(sigma->0) =    -2095.17012547
  exchange ACFDT corr.  =        -0.61443004  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      4.7434: real time      4.7642
    SETDIJ:  cpu time      3.1194: real time      3.1337
    TRIAL :  cpu time     91.4379: real time     91.9667
    CORREC:  cpu time     86.3111: real time     86.7582
    CHARGE:  cpu time      0.2564: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    185.8914: real time    186.9066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9014931E-03  (-0.1372468E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848297 magnetization       3.5733360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.55194853
  -exchange      EXHF   =      4799.95659834
  -V(xc)+E(xc)   XCENC  =      1967.00141791
  PAW double counting   =    318890.02351851  -318012.50232759
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20538241
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18513170 eV

  energy without entropy =    -2095.15692222  energy(sigma->0) =    -2095.17102696
  exchange ACFDT corr.  =        -0.61447410  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2471: real time      0.2484
    SETDIJ:  cpu time      2.6920: real time      2.7024
    TRIAL :  cpu time     85.5481: real time     86.0000
    CORREC:  cpu time     86.3781: real time     86.8245
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.1254: real time    176.0382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372159E-03  (-0.3146007E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848750 magnetization       3.5733613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.54031999
  -exchange      EXHF   =      4799.95761787
  -V(xc)+E(xc)   XCENC  =      1967.00152712
  PAW double counting   =    318889.44499381  -318011.92190794
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22017184
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18526892 eV

  energy without entropy =    -2095.15705944  energy(sigma->0) =    -2095.17116418
  exchange ACFDT corr.  =        -0.61453102  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6980: real time      2.7083
    TRIAL :  cpu time     85.7261: real time     86.1673
    CORREC:  cpu time     86.3286: real time     86.7870
    CHARGE:  cpu time      0.2628: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    175.2599: real time    176.1843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3145072E-04  (-0.7846343E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849003 magnetization       3.5733813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.54065221
  -exchange      EXHF   =      4799.95853591
  -V(xc)+E(xc)   XCENC  =      1967.00180509
  PAW double counting   =    318891.07035524  -318013.54731567
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22102080
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18530037 eV

  energy without entropy =    -2095.15709089  energy(sigma->0) =    -2095.17119563
  exchange ACFDT corr.  =        -0.61458692  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6962: real time      2.7066
    TRIAL :  cpu time     85.6295: real time     86.0690
    CORREC:  cpu time     87.0821: real time     87.5299
    CHARGE:  cpu time      0.2562: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    175.9183: real time    176.8205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7837077E-05  (-0.2686243E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848934 magnetization       3.5733855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.54112522
  -exchange      EXHF   =      4799.95887271
  -V(xc)+E(xc)   XCENC  =      1967.00189552
  PAW double counting   =    318892.71329202  -318015.19052232
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22071297
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18530820 eV

  energy without entropy =    -2095.15709872  energy(sigma->0) =    -2095.17120346
  exchange ACFDT corr.  =        -0.61462708  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2457: real time      0.2468
    SETDIJ:  cpu time      2.6965: real time      2.7067
    TRIAL :  cpu time     85.5398: real time     85.9894
    CORREC:  cpu time     86.2828: real time     86.7311
    CHARGE:  cpu time      0.2610: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    175.0267: real time    175.9469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2679812E-05  (-0.1113643E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848824 magnetization       3.5733836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.54041724
  -exchange      EXHF   =      4799.95897546
  -V(xc)+E(xc)   XCENC  =      1967.00188768
  PAW double counting   =    318893.58499327  -318016.06215900
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22158313
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18531088 eV

  energy without entropy =    -2095.15710140  energy(sigma->0) =    -2095.17120614
  exchange ACFDT corr.  =        -0.61466004  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2477
    SETDIJ:  cpu time      2.6966: real time      2.7068
    TRIAL :  cpu time     85.5478: real time     85.9886
    CORREC:  cpu time     86.3552: real time     86.8056
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.1165: real time    176.0218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112674E-05  (-0.5334097E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848842 magnetization       3.5733840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.53900853
  -exchange      EXHF   =      4799.95899364
  -V(xc)+E(xc)   XCENC  =      1967.00184943
  PAW double counting   =    318893.70512650  -318016.18220847
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22305662
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18531200 eV

  energy without entropy =    -2095.15710252  energy(sigma->0) =    -2095.17120726
  exchange ACFDT corr.  =        -0.61468925  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2473: real time      0.2484
    SETDIJ:  cpu time      2.6906: real time      2.7006
    TRIAL :  cpu time     85.6351: real time     86.0875
    CORREC:  cpu time     86.4198: real time     86.8686
    EDDIAG:  cpu time     83.0332: real time     83.5008
    CHARGE:  cpu time      0.3115: real time      0.3136
    --------------------------------------------
      LOOP:  cpu time    258.3476: real time    259.7322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5327656E-06  (-0.2341391E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848907 magnetization       3.5733855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.65651755
  -Hartree energ DENC   =    -27112.53743443
  -exchange      EXHF   =      4799.95902190
  -V(xc)+E(xc)   XCENC  =      1967.00181145
  PAW double counting   =    318893.37763531  -318015.85477437
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22452261
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18531253 eV

  energy without entropy =    -2095.15710305  energy(sigma->0) =    -2095.17120779
  exchange ACFDT corr.  =        -0.61471491  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9587


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2721       2  -5.0968       3  -5.2824       4  -5.1757       5  -5.1255
       6  -5.1717       7  -5.1372       8  -5.2765       9  -5.2531      10  -5.1543
      11  -5.1677      12  -5.0905      13  -5.2020      14  -5.2185      15  -5.1093
      16  -5.2698      17 -70.7307      18 -70.7471      19 -70.6997      20 -70.7330
      21 -71.2126      22 -70.6886      23 -70.6961      24 -70.7322      25 -70.6924
      26 -70.8826      27 -70.7380      28 -70.7038      29 -70.7314      30 -70.7877
      31 -71.0852      32 -81.9775      33 -82.0280      34 -82.0842      35 -82.1028
      36 -82.0034      37 -81.9633      38 -82.0294      39 -82.0174      40 -82.0985
      41 -82.0830      42 -81.9704      43 -81.9408      44 -82.0732      45 -82.1603
      46 -81.9830      47 -81.9814      48 -82.0634      49 -82.1402      50 -81.9625
      51 -81.9933      52 -82.1465      53 -81.9962      54 -81.9542      55 -81.9547
      56 -81.9802      57 -81.9768      58 -82.0953      59 -82.0029      60 -81.9986
      61 -81.9856      62 -82.0385      63 -82.1346      64 -82.0261      65 -81.6611
      66 -81.6246      67 -81.6213      68 -81.6618      69 -81.8259      70 -81.6041
      71 -81.6107      72 -81.6255      73 -81.5737      74 -82.0680      75 -81.6520
      76 -81.6133      77 -81.6172      78 -81.6635      79 -82.2938      80 -63.4610
      81 -63.6375      82 -63.3739      83 -63.3787      84 -63.8286      85 -63.5287
      86 -63.4261      87 -63.3817      88 -63.3919      89 -63.4409      90 -63.4821
      91 -63.6127      92 -63.4189      93 -63.3749      94 -63.4968      95 -63.4275
      96 -64.5170      97 -64.3344      98 -64.2363      99 -64.2375     100 -64.3150
     101 -64.3613     102 -64.2130     103 -64.2261     104 -64.2385     105 -64.2070
     106 -64.5703     107 -64.2628     108 -64.2389     109 -64.2423     110 -64.2897
     111 -64.6750     112 -63.3869     113 -63.8782     114 -63.2971     115 -63.3475
     116 -63.7272     117 -63.3479     118 -63.2876     119 -63.2921     120 -63.3093
     121 -63.3298     122 -63.3827     123 -63.3975     124 -63.3465     125 -63.3084
     126 -63.4811     127 -63.4164     128 -64.3911     129 -64.2056     130 -64.1180
     131 -64.1487     132 -64.1622     133 -64.2398     134 -64.1213     135 -64.1002
     136 -64.1107     137 -64.0751     138 -64.4384     139 -64.1842     140 -64.1195
     141 -64.1146     142 -64.2100     143 -64.5802     144 -64.3059     145 -63.1076
     146 -63.1086     147 -63.0819     148 -63.1160     149 -63.4600     150 -63.0576
     151 -63.0798     152 -63.1032     153 -63.0425     154 -63.4095     155 -63.1035
     156 -63.0749     157 -63.0944     158 -63.1309     159 -64.1186     160 -64.1761
     161 -64.2654     162 -64.1757     163 -64.1836     164 -64.2248     165 -64.1409
     166 -64.1397     167 -64.1505     168 -64.2009     169 -64.1705     170 -64.1636
     171 -64.1159     172 -64.2167     173 -64.2215     174 -64.1483     175 -64.2008
     176 -63.0970     177 -63.0337     178 -64.3693     179 -63.1236     180 -63.0551
     181 -63.0661     182 -63.1136     183 -64.5893     184 -63.3999     185 -63.1118
     186 -63.0829     187 -63.0570     188 -63.1215     189 -63.3590     190 -63.0491
     191 -63.0865     192 -64.2404     193 -64.2091     194 -64.3167     195 -64.2858
     196 -64.2147     197 -64.2146     198 -64.2569     199 -64.3152     200 -64.3052
     201 -64.3807     202 -64.1826     203 -64.2008     204 -64.3777     205 -64.2843
     206 -64.1931     207 -64.2020     208 -42.7189



 E-fermi :  -1.2842     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2541476005

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8238      1.00000
      2     -23.7565      1.00000
      3     -23.7154      1.00000
      4     -23.6933      1.00000
      5     -23.5974      1.00000
      6     -23.5893      1.00000
      7     -23.5508      1.00000
      8     -23.5464      1.00000
      9     -23.4716      1.00000
     10     -23.3789      1.00000
     11     -23.3375      1.00000
     12     -23.2850      1.00000
     13     -23.2735      1.00000
     14     -23.2549      1.00000
     15     -23.2422      1.00000
     16     -23.2218      1.00000
     17     -23.0495      1.00000
     18     -23.0290      1.00000
     19     -23.0168      1.00000
     20     -22.9958      1.00000
     21     -22.9914      1.00000
     22     -22.9794      1.00000
     23     -22.9647      1.00000
     24     -22.9549      1.00000
     25     -22.9514      1.00000
     26     -22.9420      1.00000
     27     -22.9271      1.00000
     28     -22.9228      1.00000
     29     -22.7041      1.00000
     30     -22.6222      1.00000
     31     -22.5764      1.00000
     32     -22.5458      1.00000
     33     -22.4494      1.00000
     34     -22.4012      1.00000
     35     -22.3735      1.00000
     36     -22.3435      1.00000
     37     -22.3387      1.00000
     38     -22.3352      1.00000
     39     -22.3159      1.00000
     40     -22.3110      1.00000
     41     -22.2961      1.00000
     42     -22.2866      1.00000
     43     -22.2710      1.00000
     44     -22.2566      1.00000
     45     -22.1431      1.00000
     46     -21.9795      1.00000
     47     -21.9441      1.00000
     48     -21.9046      1.00000
     49     -21.8639      1.00000
     50     -21.8559      1.00000
     51     -21.8550      1.00000
     52     -21.8400      1.00000
     53     -21.8234      1.00000
     54     -21.8177      1.00000
     55     -21.8164      1.00000
     56     -21.8141      1.00000
     57     -21.8107      1.00000
     58     -21.7943      1.00000
     59     -21.7916      1.00000
     60     -21.7880      1.00000
     61     -21.7845      1.00000
     62     -21.7717      1.00000
     63     -21.7640      1.00000
     64     -21.7551      1.00000
     65     -21.7428      1.00000
     66     -21.7408      1.00000
     67     -21.7311      1.00000
     68     -21.6019      1.00000
     69     -21.5846      1.00000
     70     -21.5245      1.00000
     71     -21.4977      1.00000
     72     -21.4817      1.00000
     73     -21.4534      1.00000
     74     -21.4389      1.00000
     75     -21.4108      1.00000
     76     -21.4053      1.00000
     77     -21.3864      1.00000
     78     -21.3754      1.00000
     79     -21.3621      1.00000
     80     -21.3555      1.00000
     81     -21.3261      1.00000
     82     -21.3171      1.00000
     83     -21.2862      1.00000
     84     -21.2838      1.00000
     85     -21.2783      1.00000
     86     -21.2628      1.00000
     87     -21.2427      1.00000
     88     -21.1539      1.00000
     89     -21.1440      1.00000
     90     -21.0875      1.00000
     91     -21.0786      1.00000
     92     -21.0659      1.00000
     93     -21.0527      1.00000
     94     -21.0418      1.00000
     95     -21.0320      1.00000
     96     -21.0136      1.00000
     97     -21.0004      1.00000
     98     -20.9888      1.00000
     99     -20.9824      1.00000
    100     -20.9747      1.00000
    101     -20.9697      1.00000
    102     -20.9613      1.00000
    103     -20.9551      1.00000
    104     -20.9502      1.00000
    105     -20.9339      1.00000
    106     -20.9097      1.00000
    107     -20.9090      1.00000
    108     -20.9043      1.00000
    109     -20.8924      1.00000
    110     -20.8878      1.00000
    111     -20.8794      1.00000
    112     -20.8743      1.00000
    113     -20.8677      1.00000
    114     -20.8669      1.00000
    115     -20.8295      1.00000
    116     -20.8169      1.00000
    117     -20.7345      1.00000
    118     -20.7290      1.00000
    119     -20.6912      1.00000
    120     -20.6744      1.00000
    121     -20.6511      1.00000
    122     -20.6467      1.00000
    123     -20.5456      1.00000
    124     -20.5439      1.00000
    125     -20.5165      1.00000
    126     -20.5022      1.00000
    127     -20.4785      1.00000
    128     -20.4719      1.00000
    129     -13.5599      1.00000
    130     -13.5576      1.00000
    131     -13.5502      1.00000
    132     -13.5423      1.00000
    133     -13.5329      1.00000
    134     -13.5309      1.00000
    135     -13.5234      1.00000
    136     -13.5216      1.00000
    137     -13.5130      1.00000
    138     -13.5021      1.00000
    139     -13.5010      1.00000
    140     -13.4966      1.00000
    141     -13.4895      1.00000
    142     -13.4854      1.00000
    143     -13.4832      1.00000
    144     -13.4759      1.00000
    145     -13.4724      1.00000
    146     -13.4628      1.00000
    147     -13.4578      1.00000
    148     -13.4566      1.00000
    149     -13.4514      1.00000
    150     -13.4459      1.00000
    151     -13.4364      1.00000
    152     -13.4320      1.00000
    153     -13.4273      1.00000
    154     -13.4267      1.00000
    155     -13.4253      1.00000
    156     -13.4154      1.00000
    157     -13.4094      1.00000
    158     -13.4039      1.00000
    159     -13.4022      1.00000
    160     -13.3921      1.00000
    161     -13.3880      1.00000
    162     -13.3826      1.00000
    163     -13.3801      1.00000
    164     -13.3795      1.00000
    165     -13.3777      1.00000
    166     -13.3712      1.00000
    167     -13.3699      1.00000
    168     -13.3667      1.00000
    169     -13.3571      1.00000
    170     -13.3508      1.00000
    171     -13.3441      1.00000
    172     -13.3379      1.00000
    173     -13.3298      1.00000
    174     -13.3158      1.00000
    175     -13.3024      1.00000
    176     -13.2946      1.00000
    177     -11.5775      1.00000
    178     -11.4718      1.00000
    179     -11.3950      1.00000
    180     -11.3701      1.00000
    181     -10.9647      1.00000
    182     -10.9555      1.00000
    183     -10.8616      1.00000
    184     -10.8408      1.00000
    185     -10.8212      1.00000
    186     -10.8061      1.00000
    187     -10.7500      1.00000
    188     -10.7189      1.00000
    189     -10.6758      1.00000
    190     -10.6047      1.00000
    191     -10.5673      1.00000
    192     -10.5205      1.00000
    193     -10.2164      1.00000
    194     -10.1562      1.00000
    195     -10.1266      1.00000
    196     -10.0972      1.00000
    197     -10.0409      1.00000
    198     -10.0023      1.00000
    199      -9.9672      1.00000
    200      -9.9629      1.00000
    201      -9.9319      1.00000
    202      -9.8318      1.00000
    203      -9.8036      1.00000
    204      -9.7711      1.00000
    205      -9.5556      1.00000
    206      -9.4812      1.00000
    207      -9.3196      1.00000
    208      -9.2659      1.00000
    209      -9.0689      1.00000
    210      -9.0493      1.00000
    211      -9.0319      1.00000
    212      -8.9377      1.00000
    213      -8.8930      1.00000
    214      -8.8449      1.00000
    215      -8.8320      1.00000
    216      -8.8077      1.00000
    217      -8.8066      1.00000
    218      -8.7796      1.00000
    219      -8.7607      1.00000
    220      -8.7445      1.00000
    221      -8.6413      1.00000
    222      -8.5757      1.00000
    223      -8.4735      1.00000
    224      -8.4014      1.00000
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 Fermi energy:        -1.2841810754

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7877      1.00000
      2     -23.7535      1.00000
      3     -23.7171      1.00000
      4     -23.6875      1.00000
      5     -23.5907      1.00000
      6     -23.5876      1.00000
      7     -23.5505      1.00000
      8     -23.5423      1.00000
      9     -23.4214      1.00000
     10     -23.3874      1.00000
     11     -23.3421      1.00000
     12     -23.2816      1.00000
     13     -23.2667      1.00000
     14     -23.2513      1.00000
     15     -23.2384      1.00000
     16     -23.2180      1.00000
     17     -23.0406      1.00000
     18     -23.0218      1.00000
     19     -23.0095      1.00000
     20     -23.0000      1.00000
     21     -22.9920      1.00000
     22     -22.9747      1.00000
     23     -22.9570      1.00000
     24     -22.9553      1.00000
     25     -22.9495      1.00000
     26     -22.9386      1.00000
     27     -22.9242      1.00000
     28     -22.9178      1.00000
     29     -22.6400      1.00000
     30     -22.6178      1.00000
     31     -22.5768      1.00000
     32     -22.5404      1.00000
     33     -22.4319      1.00000
     34     -22.3859      1.00000
     35     -22.3631      1.00000
     36     -22.3401      1.00000
     37     -22.3343      1.00000
     38     -22.3309      1.00000
     39     -22.3130      1.00000
     40     -22.3080      1.00000
     41     -22.2982      1.00000
     42     -22.2846      1.00000
     43     -22.2708      1.00000
     44     -22.2476      1.00000
     45     -21.9708      1.00000
     46     -21.9510      1.00000
     47     -21.9111      1.00000
     48     -21.8650      1.00000
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    638       9.8510      0.00000
    639       9.8743      0.00000
    640       9.8973      0.00000
    641       9.9332      0.00000
    642       9.9406      0.00000
    643       9.9530      0.00000
    644       9.9824      0.00000
    645       9.9934      0.00000
    646      10.0645      0.00000
    647      10.0950      0.00000
    648      10.1055      0.00000
    649      10.1302      0.00000
    650      10.1352      0.00000
    651      10.1829      0.00000
    652      10.2025      0.00000
    653      10.2168      0.00000
    654      10.2401      0.00000
    655      10.2636      0.00000
    656      10.2656      0.00000
    657      10.3195      0.00000
    658      10.3256      0.00000
    659      10.3302      0.00000
    660      10.3396      0.00000
    661      10.3627      0.00000
    662      10.3669      0.00000
    663      10.3879      0.00000
    664      10.3973      0.00000
    665      10.4204      0.00000
    666      10.4333      0.00000
    667      10.5064      0.00000
    668      10.5250      0.00000
    669      10.5403      0.00000
    670      10.5608      0.00000
    671      10.5667      0.00000
    672      10.5717      0.00000
    673      10.5775      0.00000
    674      10.5975      0.00000
    675      10.6121      0.00000
    676      10.6185      0.00000
    677      10.6559      0.00000
    678      10.6780      0.00000
    679      10.6881      0.00000
    680      10.7040      0.00000
    681      10.7130      0.00000
    682      10.7177      0.00000
    683      10.7558      0.00000
    684      10.7704      0.00000
    685      10.8158      0.00000
    686      10.8707      0.00000
    687      10.8956      0.00000
    688      10.8967      0.00000
    689      10.9195      0.00000
    690      10.9440      0.00000
    691      10.9503      0.00000
    692      10.9642      0.00000
    693      10.9693      0.00000
    694      11.0077      0.00000
    695      11.0164      0.00000
    696      11.0311      0.00000
    697      11.0390      0.00000
    698      11.0546      0.00000
    699      11.1306      0.00000
    700      11.1795      0.00000
    701      11.1812      0.00000
    702      11.1988      0.00000
    703      11.2139      0.00000
    704      11.2262      0.00000
    705      11.2410      0.00000
    706      11.2740      0.00000
    707      11.2774      0.00000
    708      11.3137      0.00000
    709      11.3499      0.00000
    710      11.3829      0.00000
    711      11.4049      0.00000
    712      11.4176      0.00000
    713      11.4255      0.00000
    714      11.4322      0.00000
    715      11.4738      0.00000
    716      11.4897      0.00000
    717      11.5121      0.00000
    718      11.5214      0.00000
    719      11.5325      0.00000
    720      11.5387      0.00000
    721      11.5531      0.00000
    722      11.6023      0.00000
    723      11.6071      0.00000
    724      11.6371      0.00000
    725      11.6523      0.00000
    726      11.6607      0.00000
    727      11.6770      0.00000
    728      11.6957      0.00000
    729      11.7531      0.00000
    730      11.7568      0.00000
    731      11.8087      0.00000
    732      11.8187      0.00000
    733      11.8447      0.00000
    734      11.8586      0.00000
    735      11.8613      0.00000
    736      11.8617      0.00000
    737      11.8734      0.00000
    738      11.8780      0.00000
    739      11.9142      0.00000
    740      11.9298      0.00000
    741      11.9409      0.00000
    742      11.9600      0.00000
    743      11.9663      0.00000
    744      11.9730      0.00000
    745      12.0015      0.00000
    746      12.0081      0.00000
    747      12.0189      0.00000
    748      12.0308      0.00000
    749      12.0409      0.00000
    750      12.0451      0.00000
    751      12.0649      0.00000
    752      12.0852      0.00000
    753      12.0940      0.00000
    754      12.1025      0.00000
    755      12.1338      0.00000
    756      12.1414      0.00000
    757      12.1572      0.00000
    758      12.1696      0.00000
    759      12.1770      0.00000
    760      12.2202      0.00000
    761      12.2266      0.00000
    762      12.2326      0.00000
    763      12.2479      0.00000
    764      12.2562      0.00000
    765      12.2801      0.00000
    766      12.2925      0.00000
    767      12.3346      0.00000
    768      12.3975      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.002
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.003
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.002   0.003  -0.001   0.001   0.003  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.005   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.749   0.048  -0.146  -0.761  -0.054   0.135  -0.015   0.001   0.012  -0.008   0.027  -0.005   0.005
  0.048   2.590  -0.012  -0.054  -0.613   0.009  -0.073   0.001  -0.005   0.024  -0.017   0.001  -0.006
 -0.146  -0.012   2.516   0.135   0.009  -0.542   0.041  -0.001  -0.019  -0.005  -0.013  -0.025   0.010
 -0.761  -0.054   0.135   0.783   0.061  -0.121   0.019   0.001  -0.009   0.005  -0.024   0.004  -0.004
 -0.054  -0.613   0.009   0.061   0.648  -0.005   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.009  -0.542  -0.121  -0.005   0.581  -0.046  -0.002   0.016   0.004   0.010   0.020  -0.007
 -0.015  -0.073   0.041   0.019   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.001  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.024  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.001  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.020  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.005  -0.006   0.010  -0.004   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.004  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.668   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.035   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.252
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.713   5.778   6.954
--------------------------------------------------
tot        238.816 628.517   6.279 873.611



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.230   0.000   0.236
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    180.5829: real time    181.6426
    FORNL :  cpu time      0.7023: real time      0.7055
    STRESS:  cpu time      2.1029: real time      2.1130
    FORCOR:  cpu time      0.2117: real time      0.2126
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.51870-13337.11797-14532.68133   330.87381  -221.22196   892.98873
  Hartree  8697.40199  9748.20279  8666.93227   207.51420  -169.65495   709.63963
  E(xc)   -3261.08312 -3257.00854 -3259.93635    -0.99662    -0.05934     0.28590
  Local  -10023.17137-12231.06854 -9954.29701  -533.56837   395.52788 -1599.05997
  n-local  -530.30790  -581.87999  -550.52554    13.08856     0.11103    -3.30502
  augment   651.94204   657.57853   653.58471    -3.83968     0.21106    -0.84378
  Kinetic 19621.40525 19629.63161 19621.40133   -10.76595     7.32744    -1.43815
  Fock    -3082.93625 -3078.48963 -3082.23478     0.36458    -1.33857     0.93623
  -------------------------------------------------------------------------------------
  Total     -49.04767   -52.93136   -40.53631     2.67053    10.90259    -0.79644
  in kB     -25.92860   -27.98167   -21.42915     1.41175     5.76356    -0.42103
  external pressure =      -25.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.338E+01 -.135E+02 0.319E+02   -.375E+01 0.138E+02 -.313E+02   0.268E+00 -.176E+00 -.456E+00
   0.247E+01 -.590E+01 0.202E+02   -.283E+01 0.566E+01 -.197E+02   0.263E+00 0.183E+00 -.372E+00
   -.217E+01 0.976E+01 0.287E+02   0.222E+01 -.105E+02 -.284E+02   -.108E-01 0.536E+00 -.284E+00
   -.106E+01 -.997E+01 0.305E+02   0.564E+00 0.951E+01 -.300E+02   0.336E+00 0.327E+00 -.391E+00
   0.462E+01 -.657E+01 0.311E+02   -.490E+01 0.637E+01 -.304E+02   0.207E+00 0.156E+00 -.454E+00
   0.488E+01 0.166E+01 0.243E+02   -.518E+01 -.161E+01 -.238E+02   0.225E+00 -.162E-01 -.397E+00
   0.310E+01 -.476E+01 0.281E+02   -.362E+01 0.437E+01 -.276E+02   0.358E+00 0.277E+00 -.375E+00
   0.145E+02 -.141E+02 0.261E+02   -.143E+02 0.133E+02 -.257E+02   -.812E-01 0.539E+00 -.340E+00
   -.106E+00 0.209E+01 -.201E+02   0.346E+00 -.176E+01 0.198E+02   -.178E+00 -.242E+00 0.258E+00
   -.774E+00 0.831E+01 -.278E+02   0.103E+01 -.800E+01 0.274E+02   -.190E+00 -.227E+00 0.340E+00
   -.328E+01 0.752E+01 -.277E+02   0.358E+01 -.747E+01 0.270E+02   -.215E+00 -.449E-01 0.516E+00
   -.352E+01 0.522E+01 -.260E+02   0.384E+01 -.497E+01 0.255E+02   -.233E+00 -.186E+00 0.404E+00
   -.746E+01 0.216E+01 -.224E+02   0.784E+01 -.181E+01 0.220E+02   -.271E+00 -.259E+00 0.333E+00
   -.155E+02 0.152E+02 -.491E+02   0.158E+02 -.147E+02 0.487E+02   -.164E+00 -.337E+00 0.268E+00
   -.395E+01 0.781E+01 -.266E+02   0.429E+01 -.755E+01 0.261E+02   -.252E+00 -.193E+00 0.409E+00
   -.326E+01 -.866E+01 -.327E+02   0.365E+01 0.837E+01 0.320E+02   -.282E+00 0.187E+00 0.529E+00
   -.134E+02 -.483E+01 -.582E+01   0.126E+02 0.447E+01 0.495E+01   0.916E+00 0.396E+00 0.914E+00
   -.114E+02 -.757E+01 -.649E+01   0.106E+02 0.688E+01 0.563E+01   0.754E+00 0.751E+00 0.899E+00
   -.121E+02 -.727E+01 -.605E+01   0.113E+02 0.652E+01 0.526E+01   0.790E+00 0.807E+00 0.819E+00
   -.111E+02 -.789E+01 -.483E+01   0.106E+02 0.722E+01 0.412E+01   0.548E+00 0.724E+00 0.726E+00
   -.117E+02 -.566E+01 -.662E+01   0.117E+02 0.615E+01 0.632E+01   0.332E-01 -.487E+00 0.304E+00
   -.120E+02 -.612E+01 -.520E+01   0.112E+02 0.547E+01 0.441E+01   0.781E+00 0.704E+00 0.824E+00
   -.115E+02 -.675E+01 -.559E+01   0.108E+02 0.612E+01 0.487E+01   0.796E+00 0.689E+00 0.742E+00
   0.125E+02 0.804E+01 0.643E+01   -.118E+02 -.737E+01 -.561E+01   -.790E+00 -.726E+00 -.861E+00
   0.129E+02 0.534E+01 0.563E+01   -.121E+02 -.474E+01 -.483E+01   -.788E+00 -.650E+00 -.830E+00
   0.147E+02 0.704E+01 0.915E+01   -.142E+02 -.636E+01 -.887E+01   -.589E+00 -.748E+00 -.290E+00
   0.130E+02 0.862E+01 0.547E+01   -.123E+02 -.796E+01 -.460E+01   -.759E+00 -.708E+00 -.908E+00
   0.117E+02 0.705E+01 0.490E+01   -.109E+02 -.635E+01 -.414E+01   -.850E+00 -.757E+00 -.783E+00
   0.958E+01 0.207E+01 0.249E+01   -.881E+01 -.144E+01 -.166E+01   -.809E+00 -.685E+00 -.856E+00
   0.118E+02 0.702E+01 0.725E+01   -.110E+02 -.634E+01 -.641E+01   -.875E+00 -.733E+00 -.873E+00
   0.125E+02 0.118E+02 0.162E+01   -.117E+02 -.102E+02 -.175E+01   -.797E+00 -.164E+01 0.146E+00
   -.187E+02 -.127E+02 -.178E+02   0.209E+02 0.131E+02 0.174E+02   -.216E+01 -.401E+00 0.496E+00
   -.155E+02 -.175E+02 -.217E+02   0.177E+02 0.180E+02 0.210E+02   -.212E+01 -.562E+00 0.633E+00
   -.226E+02 -.117E+02 -.116E+02   0.250E+02 0.115E+02 0.109E+02   -.237E+01 0.153E+00 0.724E+00
   -.191E+02 -.578E+01 -.225E+02   0.210E+02 0.577E+01 0.221E+02   -.184E+01 0.107E-01 0.426E+00
   -.185E+02 -.103E+02 -.187E+02   0.207E+02 0.108E+02 0.180E+02   -.213E+01 -.515E+00 0.693E+00
   -.192E+02 -.141E+02 -.173E+02   0.214E+02 0.145E+02 0.168E+02   -.222E+01 -.402E+00 0.475E+00
   -.171E+02 -.118E+02 -.154E+02   0.192E+02 0.121E+02 0.151E+02   -.207E+01 -.284E+00 0.368E+00
   -.187E+02 -.105E+02 -.187E+02   0.210E+02 0.106E+02 0.181E+02   -.228E+01 -.150E+00 0.607E+00
   0.281E+02 0.112E+02 0.179E+02   -.310E+02 -.112E+02 -.174E+02   0.281E+01 -.240E-01 -.600E+00
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   0.106E+03 -.450E+02 0.910E+01   -.126E+03 0.517E+02 -.126E+02   0.163E+02 -.548E+01 0.281E+01
   0.105E+03 -.397E+02 0.122E+01   -.125E+03 0.469E+02 -.422E+01   0.161E+02 -.583E+01 0.241E+01
   0.107E+03 -.409E+02 0.592E+01   -.127E+03 0.475E+02 -.928E+01   0.163E+02 -.533E+01 0.271E+01
   0.104E+03 -.466E+02 0.435E+01   -.124E+03 0.532E+02 -.789E+01   0.161E+02 -.541E+01 0.285E+01
   -.677E+02 -.567E+02 0.742E+02   0.818E+02 0.627E+02 -.879E+02   -.114E+02 -.489E+01 0.111E+02
   -.724E+02 -.473E+02 0.733E+02   0.863E+02 0.537E+02 -.868E+02   -.112E+02 -.518E+01 0.109E+02
   -.726E+02 -.351E+02 0.719E+02   0.866E+02 0.423E+02 -.857E+02   -.113E+02 -.587E+01 0.112E+02
   -.741E+02 -.486E+02 0.786E+02   0.875E+02 0.557E+02 -.920E+02   -.108E+02 -.574E+01 0.109E+02
   -.766E+02 -.521E+02 0.739E+02   0.903E+02 0.584E+02 -.871E+02   -.111E+02 -.509E+01 0.107E+02
   -.757E+02 -.455E+02 0.739E+02   0.896E+02 0.519E+02 -.875E+02   -.113E+02 -.520E+01 0.111E+02
   -.735E+02 -.448E+02 0.722E+02   0.873E+02 0.515E+02 -.854E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.507E+02 0.775E+02   0.882E+02 0.579E+02 -.909E+02   -.115E+02 -.585E+01 0.108E+02
   0.775E+02 0.456E+02 -.727E+02   -.916E+02 -.523E+02 0.863E+02   0.114E+02 0.542E+01 -.110E+02
   0.888E+02 0.486E+02 -.770E+02   -.102E+03 -.555E+02 0.891E+02   0.111E+02 0.565E+01 -.988E+01
   0.734E+02 0.510E+02 -.725E+02   -.874E+02 -.577E+02 0.860E+02   0.113E+02 0.535E+01 -.109E+02
   0.729E+02 0.493E+02 -.743E+02   -.867E+02 -.561E+02 0.877E+02   0.112E+02 0.550E+01 -.108E+02
   0.724E+02 0.464E+02 -.752E+02   -.859E+02 -.534E+02 0.887E+02   0.110E+02 0.567E+01 -.110E+02
   0.619E+02 0.454E+02 -.810E+02   -.762E+02 -.519E+02 0.951E+02   0.116E+02 0.528E+01 -.114E+02
   0.734E+02 0.478E+02 -.744E+02   -.872E+02 -.542E+02 0.879E+02   0.112E+02 0.516E+01 -.109E+02
   0.741E+02 0.459E+02 -.766E+02   -.880E+02 -.524E+02 0.902E+02   0.112E+02 0.530E+01 -.110E+02
   -.300E+02 -.209E+02 -.144E+02   0.304E+02 0.202E+02 0.150E+02   -.132E+00 0.698E+00 -.349E+00
 -----------------------------------------------------------------------------------------------
   0.245E+00 -.154E+01 0.150E+01   -.391E-12 -.263E-12 -.888E-13   0.281E+00 0.972E+00 -.109E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59899      2.70649      4.97937         0.002263      0.042027     -0.001164
      1.61115     -1.00076     11.88222        -0.004053      0.001653      0.006043
      1.84427     10.12292      4.95536         0.029159     -0.025870     -0.006331
     -0.20896      6.49191     11.87229        -0.033030     -0.015110      0.003010
     10.92756      2.64866      4.98688        -0.000884      0.002215      0.006282
      8.94863     -0.97451     11.85629         0.003122      0.023821     -0.006847
      9.11018     10.13495      4.98829        -0.023499     -0.012944      0.004982
      7.18424      6.47597     11.83910         0.045268     -0.032943      0.002882
     -0.06494      1.23058      1.91200        -0.002639     -0.003957      0.019010
     -2.03750     -2.43559      8.79635        -0.000842      0.003129      0.002445
     -1.87104      8.71007      1.87763         0.004163     -0.011370     -0.004746
     -3.84946      5.08685      8.78137         0.001178     -0.003797     -0.005696
      7.27003      1.22667      1.91721         0.006336      0.003195      0.006126
      5.29434     -2.40918      8.81178         0.003380      0.006373      0.021036
      5.46899      8.73528      1.89310         0.001343     -0.004549     -0.002737
      3.47900      5.03861      8.76815         0.009904     -0.038666     -0.008768
      1.85551     -5.25265     12.34085        -0.008855     -0.000340      0.004302
      2.03409      5.94843      5.46951         0.002041      0.003291      0.002361
      0.05492      2.29460     12.33864         0.001245     -0.001693      0.001578
     11.18871     -1.59471      5.45802        -0.003118      0.000704      0.000358
      9.20358     -5.20038     12.34908         0.002333      0.005319     -0.001042
      9.36140      5.93484      5.46123         0.001353      0.001136      0.003392
      7.38102      2.28220     12.34219        -0.000993      0.001116     -0.001838
     -0.29725      5.45166      1.41925        -0.001076     -0.000641     -0.005190
     -2.27969      1.81287      8.29797        -0.000833      0.000029      0.000974
     -2.12458     12.95879      1.38920        -0.005128     -0.003590     -0.006846
     -4.09183      9.29929      8.30087        -0.000222      0.004113     -0.000814
      7.02028      5.44437      1.42718        -0.001149     -0.000072     -0.001613
      5.04264      1.78535      8.30425         0.002775     -0.003173     -0.000298
      5.22692     12.96448      1.41932        -0.001120      0.000629     -0.001631
      3.23610      9.35704      8.26561         0.010911      0.009442      0.002649
      3.82949      5.40377      1.16893        -0.007590     -0.010052      0.003488
      1.84051      1.76456      8.06319         0.010554      0.000889     -0.004338
      2.03128     12.90089      1.17080        -0.017740     -0.003185     -0.000355
      0.02891      9.28696      8.03557         0.006553      0.002690      0.008594
     11.15790      5.39645      1.17145         0.000087     -0.001182     -0.006638
      9.18547      1.74626      8.06233        -0.016800      0.003060      0.007858
      9.34641     12.91540      1.16447         0.008354     -0.007766     -0.006393
      7.36928      9.24406      8.06016        -0.008763     -0.005142      0.000463
     -0.28632     -1.50883      5.71904        -0.001799      0.002968     -0.005510
     -2.26918     -5.16890     12.56604        -0.000786      0.006710     -0.001701
     -2.09694      5.98553      5.70514         0.003358      0.009470     -0.002151
     -4.07413      2.33813     12.58279        -0.009161      0.007270      0.011133
      7.11605     -1.53097      5.71385         0.000091      0.000773      0.003412
      5.03488     -5.17146     12.60021         0.003830      0.005417      0.003053
      5.22808      5.98544      5.71357         0.008653      0.001453      0.002962
      3.24843      2.33891     12.58312         0.013156     -0.001829     -0.004421
      3.77438      2.43204      1.05396        -0.013699      0.001301      0.009466
      1.74636     -1.22017      8.03069         0.000155     -0.002674     -0.003235
      1.97560      9.92653      1.07434        -0.009997     -0.006006     -0.002387
     -0.01851      6.29866      7.95566         0.000874     -0.000230     -0.001668
     11.09725      2.40206      1.08324        -0.005697     -0.001887      0.000166
      9.16995     -1.23322      7.96629        -0.004684      0.006605      0.006129
      9.30188      9.92680      1.07465         0.015477      0.002923     -0.007340
      7.31490      6.26826      7.95631        -0.007650     -0.010098      0.002760
     -0.23119      1.46743      5.80834         0.015432      0.007096     -0.014684
     -2.22384     -2.18624     12.67752         0.003513     -0.009428     -0.000769
     -2.05330      8.96379      5.80342         0.006475      0.011146     -0.000273
     -4.02383      5.31602     12.67919        -0.010610     -0.011760     -0.009175
      7.08939      1.45178      5.81641        -0.003223      0.002571      0.007320
      5.09954     -2.19451     12.69116         0.005264      0.007150     -0.007153
      5.29482      8.96970      5.79874         0.003237     -0.004608     -0.002492
      3.29457      5.31607     12.68368         0.017074      0.004328     -0.006563
      3.62406     -0.19333      2.67143        -0.012748     -0.003979      0.000263
      1.63296     -3.85240      9.63346         0.000296      0.000705      0.002756
      1.83196      7.32005      2.74343         0.000902     -0.004626     -0.005673
     -0.15287      3.69368      9.62369         0.004530     -0.004040     -0.000636
     10.95684     -0.20595      2.74607         0.012734     -0.000329      0.007957
      8.98222     -3.84614      9.60671         0.001200      0.008726     -0.000465
      9.15603      7.31566      2.74369         0.009204      0.000441      0.002451
      7.17360      3.65766      9.62560         0.003891      0.005689      0.006761
     -0.09189      4.07226      4.13741         0.003090      0.000269     -0.006100
     -2.07555      0.42428     11.01137        -0.005300     -0.001735      0.005080
     -1.95480     11.56346      4.10844        -0.004366      0.008748     -0.013776
     -3.87902      7.92595     11.01408        -0.007161     -0.002426     -0.001821
      7.22578      4.06252      4.14510         0.000785      0.002305      0.001897
      5.24787      0.41291     11.02226         0.014470      0.002213     -0.002643
      5.48363     11.57376      4.12480         0.000593     -0.001095      0.006183
      3.40407      7.93059     11.02677        -0.002179      0.002936      0.004011
     -1.79820     -1.97802      5.84224        -0.005121      0.002398      0.003935
     -3.79746     -5.62225     12.70192        -0.002047      0.002200      0.000394
     -3.62202      5.54295      5.84225         0.003256      0.005292      0.001105
     -5.60083      1.89644     12.72067         0.005808     -0.000094     -0.001114
      5.59896     -2.02630      5.87118        -0.000798      0.006436      0.001703
      3.52136     -5.64036     12.72894        -0.018130      0.002083      0.008860
      3.69963      5.54790      5.85576        -0.006369     -0.002142     -0.005443
      1.72230      1.90071     12.71892        -0.006477     -0.001887      0.000675
      5.35608      5.84225      1.03475         0.008558     -0.003927      0.003898
      3.37445      2.17679      7.92574        -0.005580      0.003983      0.000029
      3.55507     13.34634      1.04586         0.006244      0.000519     -0.002653
      1.56539      9.70797      7.90582         0.002788     -0.002146      0.008468
     12.68422      5.83767      1.03573         0.007755      0.007956     -0.004398
     10.70437      2.20695      7.91216         0.012814      0.001892     -0.001096
     10.86947     13.36681      1.01429        -0.002773      0.001507     -0.005082
      8.89206      9.69177      7.92655         0.004525     -0.000976     -0.000515
      3.89242      1.36721      2.28300        -0.008867     -0.001065      0.007493
      1.83720     -2.26224      9.26299        -0.002859      0.000157      0.002510
      2.09846      8.88563      2.31507         0.003283     -0.004024     -0.001681
      0.10075      5.26645      9.20579         0.004442     -0.005189     -0.002127
     11.22495      1.36190      2.31940        -0.002884      0.000144     -0.000520
      9.27797     -2.28757      9.20030         0.004871      0.006309      0.002101
      9.41920      8.88292      2.31379         0.000620     -0.005931      0.002719
      7.44110      5.22153      9.19211        -0.002311      0.002439     -0.002764
     -0.34598      2.50421      4.56431        -0.001919      0.002827      0.006162
     -2.34364     -1.14180     11.44062         0.003544      0.002570      0.000320
     -2.19249     10.01302      4.55885         0.007717      0.002502      0.007032
     -4.16157      6.36682     11.45016         0.003553     -0.000515     -0.008594
      6.96405      2.49611      4.57875         0.001964     -0.001188     -0.002114
      4.97522     -1.15153     11.45293        -0.003250     -0.005868      0.004961
      5.18887     10.01569      4.56104        -0.001691     -0.000288     -0.004107
      3.18279      6.37371     11.43858        -0.004625     -0.000473      0.003690
      5.03791      2.33974      0.10569         0.001479     -0.013074      0.002578
      3.05290     -1.33373      7.11612        -0.000461     -0.011581     -0.000381
      3.23523      9.86151      0.11283         0.004908     -0.000947     -0.004968
      1.24911      6.22272      7.00237         0.007613      0.002495      0.003543
     12.34864      2.29057      0.10184        -0.003100     -0.012212     -0.007075
     10.41870     -1.33187      6.99664         0.001788      0.006523     -0.008647
     10.56348      9.84486      0.11578        -0.008254      0.000864      0.009744
      8.56941      6.20047      6.98985         0.007809     -0.000226     -0.007746
     -1.48962      1.54474      6.76806        -0.008090      0.005669      0.011847
     -3.48230     -2.11669     13.64276        -0.008187     -0.004007      0.000078
     -3.30829      9.04287      6.76584         0.002598      0.012191      0.000998
     -5.28774      5.38486     13.63691         0.000300      0.002599     -0.012352
      5.82034      1.51223      6.76876         0.005005     -0.003530     -0.012176
      3.84668     -2.12663     13.65888        -0.010142      0.003801      0.006404
      4.02620      9.06490      6.75280        -0.002278     -0.002221     -0.000990
      2.03265      5.41616     13.63398        -0.015458     -0.001739      0.010143
      4.85880     -1.08345      2.12274         0.002885     -0.009163     -0.012088
      2.87885     -4.67217      8.96737         0.004246     -0.006102      0.005464
      3.05704      6.44796      2.11665        -0.004259     -0.002888      0.010068
      1.08510      2.84227      8.98637        -0.000338     -0.003302      0.005549
     12.18289     -1.07389      2.11419        -0.007461      0.004820      0.007102
     10.19410     -4.74886      9.01094        -0.001482     -0.000706     -0.005609
     10.38344      6.44053      2.11820        -0.000711     -0.003729      0.003566
      8.40201      2.77993      9.01346         0.009187     -0.006134     -0.004857
     -1.32426      4.93714      4.76035        -0.000598      0.009416     -0.007359
     -3.30659      1.29051     11.63580         0.011558     -0.012774     -0.009081
     -3.09743     12.48658      4.77422        -0.007379      0.008867     -0.002291
     -5.10173      8.81706     11.62482         0.005362     -0.010812     -0.003505
      5.99452      4.93127      4.77025         0.002619     -0.006243     -0.005140
      4.02237      1.29288     11.63727        -0.011993      0.012073      0.003171
      4.28352     12.47855      4.75351        -0.010607     -0.002901      0.001352
      2.21222      8.81347     11.64856        -0.016209      0.004480      0.009022
      3.69102     -0.20458      4.29671        -0.004321     -0.004861      0.001400
      1.73979     -3.92498     11.22484        -0.004610     -0.001386      0.007705
      1.92009      7.27785      4.34270         0.000070      0.001307      0.003182
     -0.06197      3.63351     11.22119         0.002807     -0.000608     -0.001183
     11.04658     -0.25984      4.34254        -0.004780      0.001499     -0.003885
      9.03349     -3.90990     11.20898         0.003998      0.003808     -0.000913
      9.24522      7.27012      4.34167        -0.000784     -0.001152     -0.003389
      7.25185      3.61840     11.22478        -0.000608      0.001503     -0.006266
     -0.17454      4.11570      2.53809         0.002020      0.001681     -0.001561
     -2.15676      0.47537      9.41351        -0.000478      0.000007      0.001872
     -2.01969     11.63083      2.52043        -0.007396     -0.000964      0.000425
     -3.95828      7.96480      9.41655         0.000053      0.001233     -0.004746
      7.13439      4.10765      2.54663         0.002165     -0.001537     -0.000670
      5.16626      0.45162      9.42293        -0.001804     -0.002402     -0.004037
      5.38389     11.62513      2.52858        -0.006891      0.002439     -0.004633
      3.39506      8.02894      9.42753         0.013660      0.016718      0.006464
      3.66939      3.89273      1.75346         0.000166     -0.007599      0.004836
      1.65177      0.26546      8.67295         0.005069     -0.002629     -0.005849
      1.86074     11.39949      1.76395        -0.000841      0.003953     -0.002611
     -0.13491      7.78168      8.62424         0.003418     -0.001545      0.006737
     11.01111      3.87991      1.74694         0.010831     -0.003288     -0.010007
      9.06224      0.23494      8.65214        -0.001781      0.001288     -0.000373
      9.19912     11.40700      1.74688        -0.001832      0.001655     -0.001700
      7.20324      7.73844      8.64967        -0.000702      0.008645     -0.000210
     -0.12006     -0.00845      5.12609        -0.004247      0.006839      0.001827
     -2.12539     -3.65923     11.98523         0.004305     -0.002907      0.001515
     -1.93617      7.49638      5.11817         0.004671      0.012448      0.004550
     -3.90880      3.84618     11.99662         0.002119      0.004293      0.000115
      7.20211     -0.02146      5.12723         0.006569     -0.003548     -0.004940
      5.20326     -3.67208     12.00727        -0.003454     -0.004691      0.006180
      5.38754      7.49349      5.12676         0.000647      0.000763     -0.003035
      3.40430      3.85119     11.99492        -0.003474      0.003669      0.001160
      1.31244      4.54139      4.73307         0.000611      0.008977      0.002228
     -0.66957      0.88879     11.60458         0.001059     -0.000741      0.001561
     -0.49728     11.99117      4.68560         0.001061      0.009910     -0.008644
     -2.47014      8.37592     11.61235         0.003640      0.000261      0.000945
      8.63493      4.52807      4.72863         0.001048     -0.000632      0.000194
      6.65825      0.87281     11.60941        -0.007366     -0.000347     -0.006383
      6.89643     12.02054      4.71577        -0.011743     -0.003093     -0.000524
      4.84257      8.41136     11.58914        -0.006814      0.007167      0.010006
      2.21330     -0.67436      2.12612         0.001212     -0.001355     -0.003663
      0.23592     -4.33276      9.03588        -0.000173     -0.000433      0.003306
      0.42186      6.85777      2.15757         0.002197     -0.001172     -0.000874
     -1.55546      3.22066      9.03118         0.002991     -0.001396      0.001033
      9.54800     -0.66244      2.15346        -0.010369     -0.005714     -0.005779
      7.56589     -4.29124      9.01737         0.001180      0.017890     -0.013590
      7.74679      6.85091      2.15909        -0.002742     -0.002194     -0.001966
      5.76625      3.19499      9.03226        -0.005023     -0.006230     -0.004136
      1.17081      1.76559      6.57838        -0.003249      0.005019     -0.002765
     -0.82331     -1.88463     13.44740        -0.003858     -0.005427      0.007490
     -0.65159      9.30873      6.55387         0.011451      0.001478      0.008838
     -2.62984      5.63544     13.45574         0.012731     -0.000890      0.005243
      8.48587      1.75362      6.58997        -0.004127      0.002403     -0.002658
      6.50489     -1.89163     13.45106        -0.001022      0.005015     -0.000481
      6.68486      9.27228      6.58297         0.002996     -0.002726     -0.000187
      4.69154      5.64691     13.44244        -0.013200      0.001198     -0.005005
      2.37531      2.11471      0.29023         0.001089     -0.003335      0.005053
      0.39185     -1.53385      7.19838        -0.001741      0.000400      0.000566
      0.57611      9.61926      0.30565         0.004224     -0.003738      0.001740
     -1.41070      5.97520      7.18262         0.009436      0.001898     -0.000517
      9.70133      2.09305      0.31082        -0.009749     -0.000013      0.005826
      7.77496     -1.54209      7.19603        -0.002762      0.002363     -0.003408
      7.90211      9.62610      0.30293        -0.004431     -0.003234     -0.006115
      5.91068      5.96389      7.19311        -0.000635     -0.001491     -0.004723
      3.85278     -1.57995      5.49142        -0.002089     -0.000719      0.001546
 -----------------------------------------------------------------------------------
    total drift:                                0.025929      0.009356     -0.041693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18531253 eV

  energy  without entropy=    -2095.15710305  energy(sigma->0) =    -2095.17120779

 d Force = 0.5203056E-03[ 0.352E-03, 0.689E-03]  d Energy = 0.5222636E-03-0.196E-05
 d Force =-0.2826414E+00[-0.284E+00,-0.281E+00]  d Ewald  =-0.2826435E+00 0.208E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9378: real time      2.9495


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6838
 eigenvalue spectrum of G is  4.7734  0.2506  0.0273


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0428
    FEWALD:  cpu time      0.0128: real time      0.0128
    ORTHCH:  cpu time      0.7260: real time      0.7303
    POTLOK:  cpu time      2.9377: real time      2.9518
    EDDIAG:  cpu time     83.0762: real time     83.5454
    CHARGE:  cpu time      0.2533: real time      0.2544
 writing wavefunctions
     LOOP+:  cpu time   2053.0736: real time   2070.9588


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.9535: real time      0.9721
    SETDIJ:  cpu time      2.6863: real time      2.6990
    TRIAL :  cpu time     85.6545: real time     86.1712
    CORREC:  cpu time     91.7221: real time     92.2449
    CHARGE:  cpu time      0.2567: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    181.2865: real time    182.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7333806E-02  (-0.6430553E-02)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9847902 magnetization       3.5731421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.59807256
  -exchange      EXHF   =      4799.95929730
  -V(xc)+E(xc)   XCENC  =      1967.00221885
  PAW double counting   =    318893.79273476  -318016.27381000
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27554615
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.17797819 eV

  energy without entropy =    -2095.14976871  energy(sigma->0) =    -2095.16387345
  exchange ACFDT corr.  =        -0.61499551  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.6944: real time      2.7051
    TRIAL :  cpu time     85.5876: real time     86.0500
    CORREC:  cpu time     86.4099: real time     86.8833
    CHARGE:  cpu time      0.2585: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    175.1955: real time    176.1573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6440188E-02  (-0.1300624E-02)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9850097 magnetization       3.5731863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.64081047
  -exchange      EXHF   =      4799.95824246
  -V(xc)+E(xc)   XCENC  =      1967.00177159
  PAW double counting   =    318890.96115378  -318013.43791703
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24205833
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18441838 eV

  energy without entropy =    -2095.15620890  energy(sigma->0) =    -2095.17031364
  exchange ACFDT corr.  =        -0.61527534  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2446
    SETDIJ:  cpu time      2.6887: real time      2.7010
    TRIAL :  cpu time     85.6667: real time     86.2212
    CORREC:  cpu time     86.3784: real time     86.8535
    CHARGE:  cpu time      0.2628: real time      0.2641
    --------------------------------------------
      LOOP:  cpu time    175.2508: real time    176.2976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301348E-02  (-0.1882843E-03)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849554 magnetization       3.5731690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.67197061
  -exchange      EXHF   =      4799.95963636
  -V(xc)+E(xc)   XCENC  =      1967.00241705
  PAW double counting   =    318892.70438693  -318015.18446317
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21092590
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18571973 eV

  energy without entropy =    -2095.15751025  energy(sigma->0) =    -2095.17161499
  exchange ACFDT corr.  =        -0.61524342  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2451
    SETDIJ:  cpu time      2.6965: real time      2.7075
    TRIAL :  cpu time     85.6940: real time     86.1665
    CORREC:  cpu time     86.3623: real time     86.8328
    CHARGE:  cpu time      0.2604: real time      0.2616
    --------------------------------------------
      LOOP:  cpu time    175.2577: real time    176.2270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880233E-03  (-0.4485104E-04)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849456 magnetization       3.5732140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.66622141
  -exchange      EXHF   =      4799.96022144
  -V(xc)+E(xc)   XCENC  =      1967.00250254
  PAW double counting   =    318893.33413887  -318015.81223093
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21951788
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18590775 eV

  energy without entropy =    -2095.15769827  energy(sigma->0) =    -2095.17180301
  exchange ACFDT corr.  =        -0.61524513  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2439
    SETDIJ:  cpu time      2.6966: real time      2.7081
    TRIAL :  cpu time     85.6837: real time     86.1797
    CORREC:  cpu time     86.3054: real time     86.8359
    CHARGE:  cpu time      0.2563: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.1963: real time    176.2406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4476170E-04  (-0.1107350E-04)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849511 magnetization       3.5732381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.66355762
  -exchange      EXHF   =      4799.96040133
  -V(xc)+E(xc)   XCENC  =      1967.00253255
  PAW double counting   =    318893.22541618  -318015.70387973
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22206483
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18595251 eV

  energy without entropy =    -2095.15774303  energy(sigma->0) =    -2095.17184777
  exchange ACFDT corr.  =        -0.61526000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2468
    SETDIJ:  cpu time      2.6851: real time      2.6976
    TRIAL :  cpu time     85.8499: real time     86.3359
    CORREC:  cpu time     86.4299: real time     86.9261
    CHARGE:  cpu time      0.2618: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    175.4841: real time    176.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100254E-04  (-0.3809849E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849382 magnetization       3.5732395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.66140725
  -exchange      EXHF   =      4799.96042392
  -V(xc)+E(xc)   XCENC  =      1967.00253042
  PAW double counting   =    318893.02331239  -318015.50209731
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22392530
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18596351 eV

  energy without entropy =    -2095.15775403  energy(sigma->0) =    -2095.17185877
  exchange ACFDT corr.  =        -0.61526845  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2440
    SETDIJ:  cpu time      2.6967: real time      2.7077
    TRIAL :  cpu time     85.7365: real time     86.2042
    CORREC:  cpu time     86.3607: real time     87.4246
    CHARGE:  cpu time      0.2577: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    175.3061: real time    176.8540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3776118E-05  (-0.1575667E-05)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849254 magnetization       3.5732374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.66227398
  -exchange      EXHF   =      4799.96059772
  -V(xc)+E(xc)   XCENC  =      1967.00260031
  PAW double counting   =    318892.83977186  -318015.31844346
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22341935
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18596729 eV

  energy without entropy =    -2095.15775781  energy(sigma->0) =    -2095.17186255
  exchange ACFDT corr.  =        -0.61527495  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6945: real time      2.7052
    TRIAL :  cpu time     85.8503: real time     86.3089
    CORREC:  cpu time     86.4111: real time     86.8784
    CHARGE:  cpu time      0.2622: real time      0.2638
    --------------------------------------------
      LOOP:  cpu time    175.4627: real time    176.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579777E-05  (-0.7566863E-06)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849204 magnetization       3.5732378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.66241646
  -exchange      EXHF   =      4799.96063681
  -V(xc)+E(xc)   XCENC  =      1967.00261335
  PAW double counting   =    318892.75998584  -318015.23861403
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22337399
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18596887 eV

  energy without entropy =    -2095.15775939  energy(sigma->0) =    -2095.17186413
  exchange ACFDT corr.  =        -0.61528158  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2445
    SETDIJ:  cpu time      2.6847: real time      2.6960
    TRIAL :  cpu time     85.5100: real time     86.0026
    CORREC:  cpu time     86.4271: real time     86.9421
    EDDIAG:  cpu time     87.7661: real time     88.2738
    CHARGE:  cpu time      0.2954: real time      0.2970
    --------------------------------------------
      LOOP:  cpu time    262.9378: real time    264.4696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7602366E-06  (-0.3291237E-06)
 number of electron    1124.0000017 magnetization       4.9999987
 augmentation part      141.9849193 magnetization       3.5732377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.53431000
  -Hartree energ DENC   =    -27112.66109789
  -exchange      EXHF   =      4799.96054394
  -V(xc)+E(xc)   XCENC  =      1967.00256994
  PAW double counting   =    318892.71717325  -318015.19586119
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22449982
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18596963 eV

  energy without entropy =    -2095.15776015  energy(sigma->0) =    -2095.17186489
  exchange ACFDT corr.  =        -0.61528811  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9397


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2721       2  -5.0956       3  -5.2807       4  -5.1724       5  -5.1246
       6  -5.1741       7  -5.1371       8  -5.2798       9  -5.2544      10  -5.1540
      11  -5.1703      12  -5.0918      13  -5.1983      14  -5.2182      15  -5.1069
      16  -5.2706      17 -70.7278      18 -70.7464      19 -70.6965      20 -70.7326
      21 -71.2123      22 -70.6891      23 -70.7060      24 -70.7332      25 -70.6901
      26 -70.8882      27 -70.7379      28 -70.7013      29 -70.7358      30 -70.7803
      31 -71.0837      32 -81.9779      33 -82.0287      34 -82.0810      35 -82.1019
      36 -82.0058      37 -81.9644      38 -82.0315      39 -82.0184      40 -82.0988
      41 -82.0848      42 -81.9702      43 -81.9463      44 -82.0715      45 -82.1576
      46 -81.9844      47 -81.9794      48 -82.0620      49 -82.1390      50 -81.9612
      51 -81.9921      52 -82.1456      53 -81.9963      54 -81.9557      55 -81.9577
      56 -81.9806      57 -81.9775      58 -82.0951      59 -82.0069      60 -81.9973
      61 -81.9860      62 -82.0381      63 -82.1336      64 -82.0264      65 -81.6604
      66 -81.6235      67 -81.6193      68 -81.6581      69 -81.8248      70 -81.6031
      71 -81.6188      72 -81.6261      73 -81.5718      74 -82.0681      75 -81.6520
      76 -81.6115      77 -81.6221      78 -81.6605      79 -82.2925      80 -63.4605
      81 -63.6385      82 -63.3741      83 -63.3864      84 -63.8260      85 -63.5246
      86 -63.4266      87 -63.3781      88 -63.3906      89 -63.4435      90 -63.4758
      91 -63.6111      92 -63.4209      93 -63.3737      94 -63.5018      95 -63.4280
      96 -64.5156      97 -64.3335      98 -64.2349      99 -64.2355     100 -64.3128
     101 -64.3607     102 -64.2126     103 -64.2317     104 -64.2402     105 -64.2062
     106 -64.5696     107 -64.2652     108 -64.2365     109 -64.2447     110 -64.2878
     111 -64.6738     112 -63.3848     113 -63.8764     114 -63.2940     115 -63.3466
     116 -63.7269     117 -63.3472     118 -63.2945     119 -63.2933     120 -63.3068
     121 -63.3306     122 -63.3823     123 -63.4030     124 -63.3484     125 -63.3070
     126 -63.4804     127 -63.4105     128 -64.3904     129 -64.2049     130 -64.1177
     131 -64.1481     132 -64.1593     133 -64.2398     134 -64.1222     135 -64.1061
     136 -64.1094     137 -64.0761     138 -64.4382     139 -64.1850     140 -64.1195
     141 -64.1153     142 -64.2076     143 -64.5777     144 -64.3039     145 -63.1060
     146 -63.1075     147 -63.0795     148 -63.1147     149 -63.4595     150 -63.0575
     151 -63.0896     152 -63.1044     153 -63.0410     154 -63.4131     155 -63.1037
     156 -63.0727     157 -63.0992     158 -63.1257     159 -64.1176     160 -64.1765
     161 -64.2651     162 -64.1738     163 -64.1823     164 -64.2256     165 -64.1421
     166 -64.1415     167 -64.1519     168 -64.2019     169 -64.1729     170 -64.1634
     171 -64.1220     172 -64.2148     173 -64.2205     174 -64.1487     175 -64.2002
     176 -63.0972     177 -63.0315     178 -64.3674     179 -63.1219     180 -63.0548
     181 -63.0741     182 -63.1132     183 -64.5883     184 -63.4026     185 -63.1112
     186 -63.0837     187 -63.0557     188 -63.1160     189 -63.3575     190 -63.0468
     191 -63.0918     192 -64.2408     193 -64.2095     194 -64.3162     195 -64.2857
     196 -64.2144     197 -64.2167     198 -64.2579     199 -64.3176     200 -64.3053
     201 -64.3799     202 -64.1850     203 -64.2004     204 -64.3756     205 -64.2843
     206 -64.1918     207 -64.2047     208 -42.7156



 E-fermi :  -1.2818     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2506016712

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8228      1.00000
      2     -23.7561      1.00000
      3     -23.7157      1.00000
      4     -23.6935      1.00000
      5     -23.5974      1.00000
      6     -23.5887      1.00000
      7     -23.5516      1.00000
      8     -23.5470      1.00000
      9     -23.4712      1.00000
     10     -23.3784      1.00000
     11     -23.3374      1.00000
     12     -23.2851      1.00000
     13     -23.2733      1.00000
     14     -23.2546      1.00000
     15     -23.2428      1.00000
     16     -23.2223      1.00000
     17     -23.0494      1.00000
     18     -23.0287      1.00000
     19     -23.0167      1.00000
     20     -22.9956      1.00000
     21     -22.9911      1.00000
     22     -22.9800      1.00000
     23     -22.9644      1.00000
     24     -22.9553      1.00000
     25     -22.9520      1.00000
     26     -22.9427      1.00000
     27     -22.9275      1.00000
     28     -22.9234      1.00000
     29     -22.7038      1.00000
     30     -22.6220      1.00000
     31     -22.5762      1.00000
     32     -22.5461      1.00000
     33     -22.4494      1.00000
     34     -22.4009      1.00000
     35     -22.3727      1.00000
     36     -22.3440      1.00000
     37     -22.3388      1.00000
     38     -22.3357      1.00000
     39     -22.3163      1.00000
     40     -22.3106      1.00000
     41     -22.2961      1.00000
     42     -22.2871      1.00000
     43     -22.2715      1.00000
     44     -22.2574      1.00000
     45     -22.1426      1.00000
     46     -21.9785      1.00000
     47     -21.9434      1.00000
     48     -21.9045      1.00000
     49     -21.8640      1.00000
     50     -21.8559      1.00000
     51     -21.8548      1.00000
     52     -21.8390      1.00000
     53     -21.8230      1.00000
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    644       9.9778      0.00000
    645       9.9852      0.00000
    646      10.0324      0.00000
    647      10.0835      0.00000
    648      10.0997      0.00000
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    655      10.2536      0.00000
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    658      10.3180      0.00000
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    661      10.3417      0.00000
    662      10.3574      0.00000
    663      10.3806      0.00000
    664      10.3861      0.00000
    665      10.4082      0.00000
    666      10.4170      0.00000
    667      10.4964      0.00000
    668      10.5190      0.00000
    669      10.5335      0.00000
    670      10.5521      0.00000
    671      10.5571      0.00000
    672      10.5598      0.00000
    673      10.5670      0.00000
    674      10.5869      0.00000
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    680      10.6930      0.00000
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    692      10.9514      0.00000
    693      10.9606      0.00000
    694      11.0000      0.00000
    695      11.0107      0.00000
    696      11.0145      0.00000
    697      11.0243      0.00000
    698      11.0440      0.00000
    699      11.1067      0.00000
    700      11.1749      0.00000
    701      11.1757      0.00000
    702      11.1928      0.00000
    703      11.2038      0.00000
    704      11.2145      0.00000
    705      11.2332      0.00000
    706      11.2591      0.00000
    707      11.2722      0.00000
    708      11.3024      0.00000
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    718      11.5120      0.00000
    719      11.5258      0.00000
    720      11.5321      0.00000
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    723      11.6018      0.00000
    724      11.6229      0.00000
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    729      11.7354      0.00000
    730      11.7470      0.00000
    731      11.8071      0.00000
    732      11.8110      0.00000
    733      11.8371      0.00000
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    736      11.8528      0.00000
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    738      11.8734      0.00000
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    745      11.9921      0.00000
    746      12.0033      0.00000
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    750      12.0414      0.00000
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    765      12.2623      0.00000
    766      12.2877      0.00000
    767      12.3093      0.00000
    768      12.3991      0.00000
 Fermi energy:        -1.2817645714

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7870      1.00000
      2     -23.7531      1.00000
      3     -23.7173      1.00000
      4     -23.6878      1.00000
      5     -23.5907      1.00000
      6     -23.5871      1.00000
      7     -23.5514      1.00000
      8     -23.5429      1.00000
      9     -23.4208      1.00000
     10     -23.3869      1.00000
     11     -23.3421      1.00000
     12     -23.2818      1.00000
     13     -23.2665      1.00000
     14     -23.2509      1.00000
     15     -23.2390      1.00000
     16     -23.2184      1.00000
     17     -23.0403      1.00000
     18     -23.0218      1.00000
     19     -23.0093      1.00000
     20     -22.9996      1.00000
     21     -22.9917      1.00000
     22     -22.9753      1.00000
     23     -22.9573      1.00000
     24     -22.9555      1.00000
     25     -22.9498      1.00000
     26     -22.9391      1.00000
     27     -22.9250      1.00000
     28     -22.9182      1.00000
     29     -22.6397      1.00000
     30     -22.6175      1.00000
     31     -22.5766      1.00000
     32     -22.5408      1.00000
     33     -22.4319      1.00000
     34     -22.3854      1.00000
     35     -22.3626      1.00000
     36     -22.3407      1.00000
     37     -22.3345      1.00000
     38     -22.3310      1.00000
     39     -22.3127      1.00000
     40     -22.3084      1.00000
     41     -22.2982      1.00000
     42     -22.2851      1.00000
     43     -22.2712      1.00000
     44     -22.2485      1.00000
     45     -21.9699      1.00000
     46     -21.9504      1.00000
     47     -21.9108      1.00000
     48     -21.8651      1.00000
     49     -21.8631      1.00000
     50     -21.8513      1.00000
     51     -21.8407      1.00000
     52     -21.8231      1.00000
     53     -21.8172      1.00000
     54     -21.8158      1.00000
     55     -21.8148      1.00000
     56     -21.8115      1.00000
     57     -21.7945      1.00000
     58     -21.7915      1.00000
     59     -21.7877      1.00000
     60     -21.7858      1.00000
     61     -21.7725      1.00000
     62     -21.7568      1.00000
     63     -21.7442      1.00000
     64     -21.7420      1.00000
     65     -21.7401      1.00000
     66     -21.7315      1.00000
     67     -21.6135      1.00000
     68     -21.5761      1.00000
     69     -21.5438      1.00000
     70     -21.4922      1.00000
     71     -21.4700      1.00000
     72     -21.4470      1.00000
     73     -21.4264      1.00000
     74     -21.4090      1.00000
     75     -21.3825      1.00000
     76     -21.3688      1.00000
     77     -21.3633      1.00000
     78     -21.3295      1.00000
     79     -21.3201      1.00000
     80     -21.2838      1.00000
     81     -21.2806      1.00000
     82     -21.2708      1.00000
     83     -21.2507      1.00000
     84     -21.2298      1.00000
     85     -21.1746      1.00000
     86     -21.1667      1.00000
     87     -21.1446      1.00000
     88     -21.1281      1.00000
     89     -21.0974      1.00000
     90     -21.0767      1.00000
     91     -21.0680      1.00000
     92     -21.0618      1.00000
     93     -21.0467      1.00000
     94     -21.0424      1.00000
     95     -21.0110      1.00000
     96     -21.0004      1.00000
     97     -20.9989      1.00000
     98     -20.9826      1.00000
     99     -20.9785      1.00000
    100     -20.9726      1.00000
    101     -20.9695      1.00000
    102     -20.9594      1.00000
    103     -20.9513      1.00000
    104     -20.9474      1.00000
    105     -20.9160      1.00000
    106     -20.9115      1.00000
    107     -20.9087      1.00000
    108     -20.8967      1.00000
    109     -20.8912      1.00000
    110     -20.8801      1.00000
    111     -20.8743      1.00000
    112     -20.8694      1.00000
    113     -20.8662      1.00000
    114     -20.8350      1.00000
    115     -20.8305      1.00000
    116     -20.8175      1.00000
    117     -20.7317      1.00000
    118     -20.7272      1.00000
    119     -20.6907      1.00000
    120     -20.6811      1.00000
    121     -20.6500      1.00000
    122     -20.6450      1.00000
    123     -20.5428      1.00000
    124     -20.5421      1.00000
    125     -20.5159      1.00000
    126     -20.5099      1.00000
    127     -20.4772      1.00000
    128     -20.4702      1.00000
    129     -13.5607      1.00000
    130     -13.5587      1.00000
    131     -13.5508      1.00000
    132     -13.5430      1.00000
    133     -13.5323      1.00000
    134     -13.5314      1.00000
    135     -13.5255      1.00000
    136     -13.5229      1.00000
    137     -13.5134      1.00000
    138     -13.5024      1.00000
    139     -13.5013      1.00000
    140     -13.4954      1.00000
    141     -13.4929      1.00000
    142     -13.4855      1.00000
    143     -13.4804      1.00000
    144     -13.4765      1.00000
    145     -13.4715      1.00000
    146     -13.4597      1.00000
    147     -13.4589      1.00000
    148     -13.4539      1.00000
    149     -13.4533      1.00000
    150     -13.4483      1.00000
    151     -13.4362      1.00000
    152     -13.4291      1.00000
    153     -13.4287      1.00000
    154     -13.4265      1.00000
    155     -13.4253      1.00000
    156     -13.4178      1.00000
    157     -13.4091      1.00000
    158     -13.4028      1.00000
    159     -13.3988      1.00000
    160     -13.3918      1.00000
    161     -13.3860      1.00000
    162     -13.3850      1.00000
    163     -13.3795      1.00000
    164     -13.3765      1.00000
    165     -13.3762      1.00000
    166     -13.3737      1.00000
    167     -13.3710      1.00000
    168     -13.3646      1.00000
    169     -13.3568      1.00000
    170     -13.3494      1.00000
    171     -13.3455      1.00000
    172     -13.3377      1.00000
    173     -13.3290      1.00000
    174     -13.3136      1.00000
    175     -13.3009      1.00000
    176     -13.2958      1.00000
    177     -11.5706      1.00000
    178     -11.4589      1.00000
    179     -11.3783      1.00000
    180     -11.3415      1.00000
    181     -10.9581      1.00000
    182     -10.9419      1.00000
    183     -10.8311      1.00000
    184     -10.8158      1.00000
    185     -10.8089      1.00000
    186     -10.7742      1.00000
    187     -10.7119      1.00000
    188     -10.6998      1.00000
    189     -10.6548      1.00000
    190     -10.5918      1.00000
    191     -10.5474      1.00000
    192     -10.4911      1.00000
    193     -10.1675      1.00000
    194     -10.1199      1.00000
    195     -10.0966      1.00000
    196     -10.0536      1.00000
    197     -10.0340      1.00000
    198      -9.9958      1.00000
    199      -9.9509      1.00000
    200      -9.9068      1.00000
    201      -9.8353      1.00000
    202      -9.8130      1.00000
    203      -9.7719      1.00000
    204      -9.7663      1.00000
    205      -9.2583      1.00000
    206      -9.0578      1.00000
    207      -8.9934      1.00000
    208      -8.9592      1.00000
    209      -8.9164      1.00000
    210      -8.8865      1.00000
    211      -8.8265      1.00000
    212      -8.8211      1.00000
    213      -8.7936      1.00000
    214      -8.7803      1.00000
    215      -8.7629      1.00000
    216      -8.6650      1.00000
    217      -8.6164      1.00000
    218      -8.4770      1.00000
    219      -8.4166      1.00000
    220      -8.3728      1.00000
    221      -8.2182      1.00000
    222      -8.1894      1.00000
    223      -8.1348      1.00000
    224      -8.0815      1.00000
    225      -8.0398      1.00000
    226      -8.0066      1.00000
    227      -7.9870      1.00000
    228      -7.9696      1.00000
    229      -7.9612      1.00000
    230      -7.9113      1.00000
    231      -7.9007      1.00000
    232      -7.8866      1.00000
    233      -7.8575      1.00000
    234      -7.8378      1.00000
    235      -7.8189      1.00000
    236      -7.8104      1.00000
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    238      -7.7741      1.00000
    239      -7.7211      1.00000
    240      -7.7118      1.00000
    241      -7.6910      1.00000
    242      -7.6838      1.00000
    243      -7.6309      1.00000
    244      -7.5883      1.00000
    245      -7.5577      1.00000
    246      -7.5488      1.00000
    247      -7.5256      1.00000
    248      -7.4991      1.00000
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    250      -7.4534      1.00000
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    253      -7.3589      1.00000
    254      -7.3503      1.00000
    255      -7.3256      1.00000
    256      -7.2669      1.00000
    257      -7.1285      1.00000
    258      -7.0070      1.00000
    259      -6.8735      1.00000
    260      -6.8471      1.00000
    261      -6.8043      1.00000
    262      -6.7901      1.00000
    263      -6.7794      1.00000
    264      -6.7686      1.00000
    265      -6.7597      1.00000
    266      -6.7398      1.00000
    267      -6.7197      1.00000
    268      -6.6965      1.00000
    269      -6.6806      1.00000
    270      -6.6628      1.00000
    271      -6.6504      1.00000
    272      -6.6213      1.00000
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    274      -6.5796      1.00000
    275      -6.5507      1.00000
    276      -6.5448      1.00000
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    279      -6.4909      1.00000
    280      -6.4663      1.00000
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    294      -6.1630      1.00000
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    300      -6.0539      1.00000
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    304      -5.9810      1.00000
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    462      -3.2270      1.00000
    463      -3.2237      1.00000
    464      -3.2112      1.00000
    465      -3.2082      1.00000
    466      -3.1917      1.00000
    467      -3.1836      1.00000
    468      -3.1619      1.00000
    469      -3.1485      1.00000
    470      -3.1456      1.00000
    471      -3.1255      1.00000
    472      -3.1081      1.00000
    473      -3.0993      1.00000
    474      -3.0898      1.00000
    475      -3.0772      1.00000
    476      -3.0628      1.00000
    477      -3.0528      1.00000
    478      -3.0454      1.00000
    479      -3.0293      1.00000
    480      -3.0195      1.00000
    481      -3.0137      1.00000
    482      -3.0071      1.00000
    483      -2.9984      1.00000
    484      -2.9853      1.00000
    485      -2.9667      1.00000
    486      -2.9653      1.00000
    487      -2.9418      1.00000
    488      -2.9208      1.00000
    489      -2.9055      1.00000
    490      -2.8949      1.00000
    491      -2.8824      1.00000
    492      -2.8704      1.00000
    493      -2.8487      1.00000
    494      -2.8452      1.00000
    495      -2.8349      1.00000
    496      -2.8304      1.00000
    497      -2.8187      1.00000
    498      -2.8054      1.00000
    499      -2.8003      1.00000
    500      -2.7927      1.00000
    501      -2.7630      1.00000
    502      -2.7616      1.00000
    503      -2.7496      1.00000
    504      -2.7422      1.00000
    505      -2.7305      1.00000
    506      -2.7183      1.00000
    507      -2.7144      1.00000
    508      -2.7047      1.00000
    509      -2.6917      1.00000
    510      -2.6667      1.00000
    511      -2.6530      1.00000
    512      -2.6382      1.00000
    513      -2.6280      1.00000
    514      -2.6173      1.00000
    515      -2.6048      1.00000
    516      -2.5818      1.00000
    517      -2.5712      1.00000
    518      -2.5584      1.00000
    519      -2.5446      1.00000
    520      -2.5384      1.00000
    521      -2.5271      1.00000
    522      -2.5226      1.00000
    523      -2.5076      1.00000
    524      -2.5010      1.00000
    525      -2.4882      1.00000
    526      -2.4770      1.00000
    527      -2.4549      1.00000
    528      -2.4458      1.00000
    529      -2.4382      1.00000
    530      -2.4297      1.00000
    531      -2.4221      1.00000
    532      -2.3892      1.00000
    533      -2.3845      1.00000
    534      -2.3724      1.00000
    535      -2.3250      1.00000
    536      -2.3080      1.00000
    537      -2.3020      1.00000
    538      -2.2894      1.00000
    539      -2.2725      1.00000
    540      -2.2363      1.00000
    541      -2.2213      1.00000
    542      -2.2004      1.00000
    543      -2.1811      1.00000
    544      -2.1521      1.00000
    545      -2.1070      1.00000
    546      -2.0835      1.00000
    547      -2.0756      1.00000
    548      -1.9965      1.00000
    549      -1.9851      1.00000
    550      -1.9274      1.00000
    551      -1.9185      1.00000
    552      -1.8988      1.00000
    553      -1.8912      1.00000
    554      -1.8829      1.00000
    555      -1.8719      1.00000
    556      -1.8466      1.00000
    557      -1.8282      1.00000
    558      -1.7777      1.00000
    559      -1.7625      1.00000
    560      -1.2818      0.50000
    561       3.9769      0.00000
    562       4.0296      0.00000
    563       4.4409      0.00000
    564       4.4753      0.00000
    565       4.6067      0.00000
    566       5.8320      0.00000
    567       7.0576      0.00000
    568       7.1400      0.00000
    569       7.1607      0.00000
    570       7.1856      0.00000
    571       7.2162      0.00000
    572       7.2540      0.00000
    573       7.3150      0.00000
    574       7.3930      0.00000
    575       7.4239      0.00000
    576       7.5371      0.00000
    577       7.5561      0.00000
    578       7.5704      0.00000
    579       7.9472      0.00000
    580       8.2896      0.00000
    581       8.3469      0.00000
    582       8.3924      0.00000
    583       8.3985      0.00000
    584       8.4223      0.00000
    585       8.4442      0.00000
    586       8.4654      0.00000
    587       8.5634      0.00000
    588       8.5750      0.00000
    589       8.6049      0.00000
    590       8.6528      0.00000
    591       8.7023      0.00000
    592       8.7848      0.00000
    593       8.8460      0.00000
    594       8.8675      0.00000
    595       8.8823      0.00000
    596       8.9840      0.00000
    597       9.0107      0.00000
    598       9.0817      0.00000
    599       9.1183      0.00000
    600       9.1249      0.00000
    601       9.1717      0.00000
    602       9.2048      0.00000
    603       9.2379      0.00000
    604       9.2500      0.00000
    605       9.2685      0.00000
    606       9.2713      0.00000
    607       9.2901      0.00000
    608       9.2937      0.00000
    609       9.3325      0.00000
    610       9.3638      0.00000
    611       9.3738      0.00000
    612       9.4015      0.00000
    613       9.4111      0.00000
    614       9.4150      0.00000
    615       9.4179      0.00000
    616       9.4356      0.00000
    617       9.4748      0.00000
    618       9.5005      0.00000
    619       9.5045      0.00000
    620       9.5433      0.00000
    621       9.5857      0.00000
    622       9.6056      0.00000
    623       9.6174      0.00000
    624       9.6420      0.00000
    625       9.6642      0.00000
    626       9.6844      0.00000
    627       9.7045      0.00000
    628       9.7293      0.00000
    629       9.7412      0.00000
    630       9.7590      0.00000
    631       9.7777      0.00000
    632       9.7874      0.00000
    633       9.8012      0.00000
    634       9.8084      0.00000
    635       9.8173      0.00000
    636       9.8230      0.00000
    637       9.8370      0.00000
    638       9.8512      0.00000
    639       9.8738      0.00000
    640       9.8975      0.00000
    641       9.9332      0.00000
    642       9.9405      0.00000
    643       9.9531      0.00000
    644       9.9823      0.00000
    645       9.9932      0.00000
    646      10.0647      0.00000
    647      10.0953      0.00000
    648      10.1052      0.00000
    649      10.1301      0.00000
    650      10.1350      0.00000
    651      10.1829      0.00000
    652      10.2025      0.00000
    653      10.2168      0.00000
    654      10.2398      0.00000
    655      10.2636      0.00000
    656      10.2658      0.00000
    657      10.3194      0.00000
    658      10.3253      0.00000
    659      10.3304      0.00000
    660      10.3395      0.00000
    661      10.3627      0.00000
    662      10.3665      0.00000
    663      10.3878      0.00000
    664      10.3971      0.00000
    665      10.4204      0.00000
    666      10.4332      0.00000
    667      10.5063      0.00000
    668      10.5248      0.00000
    669      10.5404      0.00000
    670      10.5605      0.00000
    671      10.5669      0.00000
    672      10.5713      0.00000
    673      10.5773      0.00000
    674      10.5978      0.00000
    675      10.6119      0.00000
    676      10.6187      0.00000
    677      10.6559      0.00000
    678      10.6779      0.00000
    679      10.6880      0.00000
    680      10.7041      0.00000
    681      10.7131      0.00000
    682      10.7177      0.00000
    683      10.7557      0.00000
    684      10.7703      0.00000
    685      10.8156      0.00000
    686      10.8707      0.00000
    687      10.8955      0.00000
    688      10.8965      0.00000
    689      10.9193      0.00000
    690      10.9438      0.00000
    691      10.9501      0.00000
    692      10.9641      0.00000
    693      10.9692      0.00000
    694      11.0080      0.00000
    695      11.0165      0.00000
    696      11.0311      0.00000
    697      11.0388      0.00000
    698      11.0545      0.00000
    699      11.1305      0.00000
    700      11.1797      0.00000
    701      11.1813      0.00000
    702      11.1989      0.00000
    703      11.2142      0.00000
    704      11.2259      0.00000
    705      11.2407      0.00000
    706      11.2740      0.00000
    707      11.2772      0.00000
    708      11.3140      0.00000
    709      11.3502      0.00000
    710      11.3828      0.00000
    711      11.4050      0.00000
    712      11.4177      0.00000
    713      11.4255      0.00000
    714      11.4318      0.00000
    715      11.4739      0.00000
    716      11.4894      0.00000
    717      11.5118      0.00000
    718      11.5213      0.00000
    719      11.5326      0.00000
    720      11.5388      0.00000
    721      11.5530      0.00000
    722      11.6021      0.00000
    723      11.6071      0.00000
    724      11.6369      0.00000
    725      11.6523      0.00000
    726      11.6605      0.00000
    727      11.6772      0.00000
    728      11.6956      0.00000
    729      11.7532      0.00000
    730      11.7568      0.00000
    731      11.8088      0.00000
    732      11.8188      0.00000
    733      11.8447      0.00000
    734      11.8584      0.00000
    735      11.8607      0.00000
    736      11.8612      0.00000
    737      11.8730      0.00000
    738      11.8779      0.00000
    739      11.9147      0.00000
    740      11.9300      0.00000
    741      11.9412      0.00000
    742      11.9598      0.00000
    743      11.9664      0.00000
    744      11.9729      0.00000
    745      12.0013      0.00000
    746      12.0078      0.00000
    747      12.0186      0.00000
    748      12.0306      0.00000
    749      12.0407      0.00000
    750      12.0446      0.00000
    751      12.0643      0.00000
    752      12.0852      0.00000
    753      12.0938      0.00000
    754      12.1022      0.00000
    755      12.1336      0.00000
    756      12.1415      0.00000
    757      12.1572      0.00000
    758      12.1690      0.00000
    759      12.1768      0.00000
    760      12.2197      0.00000
    761      12.2261      0.00000
    762      12.2322      0.00000
    763      12.2473      0.00000
    764      12.2550      0.00000
    765      12.2794      0.00000
    766      12.2911      0.00000
    767      12.3326      0.00000
    768      12.3960      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.003  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.003 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.750   0.048  -0.146  -0.762  -0.054   0.135  -0.017   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.589  -0.012  -0.054  -0.612   0.009  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.146  -0.012   2.516   0.135   0.009  -0.543   0.041  -0.001  -0.019  -0.005  -0.013  -0.025   0.010
 -0.762  -0.054   0.135   0.784   0.061  -0.121   0.020   0.001  -0.009   0.005  -0.024   0.004  -0.004
 -0.054  -0.612   0.009   0.061   0.647  -0.005   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.009  -0.543  -0.121  -0.005   0.581  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.017  -0.073   0.041   0.020   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.004   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.003  -0.000  -0.004  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.691
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.695
   79        0.667   1.035   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.700   0.000   5.257
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.955
--------------------------------------------------
tot        238.816 628.517   6.279 873.612



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.231   0.000   0.236
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.6472: real time    156.5791
    FORNL :  cpu time      2.0965: real time      2.1066
    STRESS:  cpu time      5.7660: real time      5.9519
    FORCOR:  cpu time      3.6842: real time      3.7015
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.76775-13337.41445-14532.01364   330.94024  -221.45071   893.50258
  Hartree  8697.41378  9748.03346  8667.21363   207.57664  -169.77107   709.75020
  E(xc)   -3261.08322 -3257.00909 -3259.93952    -0.99637    -0.05932     0.28444
  Local  -10022.96755-12230.59893 -9955.21190  -533.69854   395.86205 -1599.63580
  n-local  -530.34256  -581.87211  -550.48148    13.09021     0.09642    -3.26294
  augment   651.94435   657.57835   653.58170    -3.83957     0.21266    -0.84654
  Kinetic 19621.42770 19629.64729 19621.38601   -10.75844     7.34718    -1.47132
  Fock    -3082.93782 -3078.49252 -3082.23799     0.36563    -1.33702     0.93582
  -------------------------------------------------------------------------------------
  Total     -49.09269   -52.90762   -40.48280     2.67981    10.90019    -0.74356
  in kB     -25.95240   -27.96912   -21.40086     1.41666     5.76229    -0.39308
  external pressure =      -25.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.338E+01 -.133E+02 0.319E+02   -.374E+01 0.136E+02 -.313E+02   0.269E+00 -.179E+00 -.454E+00
   0.246E+01 -.588E+01 0.202E+02   -.282E+01 0.564E+01 -.197E+02   0.263E+00 0.183E+00 -.373E+00
   -.199E+01 0.957E+01 0.287E+02   0.204E+01 -.103E+02 -.283E+02   -.137E-01 0.538E+00 -.282E+00
   -.122E+01 -.100E+02 0.306E+02   0.732E+00 0.958E+01 -.301E+02   0.335E+00 0.327E+00 -.394E+00
   0.459E+01 -.659E+01 0.311E+02   -.488E+01 0.638E+01 -.305E+02   0.207E+00 0.157E+00 -.454E+00
   0.491E+01 0.177E+01 0.243E+02   -.521E+01 -.173E+01 -.238E+02   0.223E+00 -.143E-01 -.396E+00
   0.298E+01 -.483E+01 0.281E+02   -.349E+01 0.444E+01 -.276E+02   0.358E+00 0.277E+00 -.375E+00
   0.147E+02 -.143E+02 0.261E+02   -.146E+02 0.135E+02 -.257E+02   -.822E-01 0.539E+00 -.340E+00
   -.933E-01 0.209E+01 -.200E+02   0.331E+00 -.176E+01 0.197E+02   -.177E+00 -.242E+00 0.257E+00
   -.787E+00 0.835E+01 -.278E+02   0.105E+01 -.804E+01 0.274E+02   -.191E+00 -.228E+00 0.340E+00
   -.324E+01 0.744E+01 -.278E+02   0.354E+01 -.740E+01 0.271E+02   -.216E+00 -.423E-01 0.513E+00
   -.353E+01 0.519E+01 -.260E+02   0.385E+01 -.494E+01 0.255E+02   -.235E+00 -.186E+00 0.405E+00
   -.742E+01 0.220E+01 -.224E+02   0.780E+01 -.185E+01 0.220E+02   -.272E+00 -.259E+00 0.334E+00
   -.155E+02 0.152E+02 -.490E+02   0.157E+02 -.148E+02 0.486E+02   -.164E+00 -.334E+00 0.269E+00
   -.397E+01 0.778E+01 -.266E+02   0.431E+01 -.752E+01 0.261E+02   -.252E+00 -.194E+00 0.410E+00
   -.322E+01 -.892E+01 -.328E+02   0.361E+01 0.862E+01 0.321E+02   -.280E+00 0.189E+00 0.529E+00
   -.134E+02 -.486E+01 -.581E+01   0.125E+02 0.449E+01 0.494E+01   0.910E+00 0.399E+00 0.915E+00
   -.113E+02 -.759E+01 -.652E+01   0.106E+02 0.690E+01 0.566E+01   0.753E+00 0.751E+00 0.900E+00
   -.121E+02 -.727E+01 -.603E+01   0.113E+02 0.652E+01 0.525E+01   0.788E+00 0.807E+00 0.814E+00
   -.111E+02 -.786E+01 -.480E+01   0.106E+02 0.720E+01 0.410E+01   0.545E+00 0.719E+00 0.717E+00
   -.118E+02 -.568E+01 -.659E+01   0.117E+02 0.616E+01 0.629E+01   0.375E-01 -.481E+00 0.299E+00
   -.120E+02 -.612E+01 -.519E+01   0.113E+02 0.547E+01 0.440E+01   0.783E+00 0.701E+00 0.818E+00
   -.115E+02 -.676E+01 -.563E+01   0.108E+02 0.612E+01 0.491E+01   0.792E+00 0.690E+00 0.749E+00
   0.126E+02 0.804E+01 0.643E+01   -.118E+02 -.738E+01 -.561E+01   -.786E+00 -.725E+00 -.857E+00
   0.129E+02 0.535E+01 0.560E+01   -.121E+02 -.475E+01 -.481E+01   -.787E+00 -.650E+00 -.819E+00
   0.147E+02 0.706E+01 0.914E+01   -.142E+02 -.637E+01 -.886E+01   -.589E+00 -.749E+00 -.289E+00
   0.130E+02 0.861E+01 0.548E+01   -.123E+02 -.796E+01 -.461E+01   -.759E+00 -.709E+00 -.907E+00
   0.117E+02 0.705E+01 0.489E+01   -.109E+02 -.635E+01 -.413E+01   -.848E+00 -.758E+00 -.778E+00
   0.959E+01 0.211E+01 0.252E+01   -.881E+01 -.148E+01 -.170E+01   -.813E+00 -.690E+00 -.863E+00
   0.118E+02 0.701E+01 0.722E+01   -.109E+02 -.634E+01 -.639E+01   -.875E+00 -.733E+00 -.866E+00
   0.125E+02 0.118E+02 0.161E+01   -.117E+02 -.102E+02 -.173E+01   -.795E+00 -.164E+01 0.143E+00
   -.188E+02 -.128E+02 -.178E+02   0.210E+02 0.132E+02 0.173E+02   -.215E+01 -.390E+00 0.501E+00
   -.155E+02 -.174E+02 -.216E+02   0.176E+02 0.180E+02 0.210E+02   -.213E+01 -.569E+00 0.631E+00
   -.227E+02 -.116E+02 -.117E+02   0.251E+02 0.115E+02 0.110E+02   -.233E+01 0.140E+00 0.724E+00
   -.191E+02 -.580E+01 -.225E+02   0.210E+02 0.579E+01 0.221E+02   -.184E+01 0.124E-01 0.435E+00
   -.185E+02 -.103E+02 -.187E+02   0.207E+02 0.108E+02 0.181E+02   -.213E+01 -.510E+00 0.699E+00
   -.192E+02 -.140E+02 -.172E+02   0.215E+02 0.144E+02 0.168E+02   -.218E+01 -.425E+00 0.443E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.121E+02 0.151E+02   -.211E+01 -.258E+00 0.385E+00
   -.187E+02 -.105E+02 -.187E+02   0.210E+02 0.107E+02 0.181E+02   -.228E+01 -.138E+00 0.611E+00
   0.281E+02 0.112E+02 0.179E+02   -.310E+02 -.112E+02 -.173E+02   0.280E+01 -.230E-01 -.595E+00
   0.211E+02 0.116E+02 0.180E+02   -.227E+02 -.117E+02 -.176E+02   0.159E+01 0.127E+00 -.457E+00
   0.193E+02 0.133E+02 0.187E+02   -.215E+02 -.137E+02 -.181E+02   0.217E+01 0.437E+00 -.590E+00
   0.187E+02 0.123E+02 0.181E+02   -.208E+02 -.127E+02 -.177E+02   0.203E+01 0.393E+00 -.435E+00
   -.231E+00 0.100E+02 0.189E+02   -.136E+01 -.104E+02 -.182E+02   0.157E+01 0.383E+00 -.736E+00
   0.186E+02 0.117E+02 0.177E+02   -.213E+02 -.114E+02 -.168E+02   0.262E+01 -.235E+00 -.917E+00
   0.180E+02 0.105E+02 0.181E+02   -.200E+02 -.108E+02 -.175E+02   0.202E+01 0.322E+00 -.619E+00
   0.183E+02 0.109E+02 0.170E+02   -.205E+02 -.114E+02 -.164E+02   0.218E+01 0.570E+00 -.645E+00
   -.705E+01 0.595E+01 -.235E+02   0.955E+01 -.546E+01 0.206E+02   -.247E+01 -.480E+00 0.287E+01
   0.563E+01 0.514E+01 -.385E+02   -.362E+01 -.523E+01 0.368E+02   -.199E+01 0.870E-01 0.173E+01
   -.974E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.197E+02   -.226E+01 -.895E-01 0.261E+01
   -.918E+01 0.886E+01 -.268E+02   0.114E+02 -.890E+01 0.242E+02   -.221E+01 0.357E-01 0.261E+01
   -.957E+01 0.664E+01 -.251E+02   0.112E+02 -.651E+01 0.232E+02   -.166E+01 -.138E+00 0.188E+01
   -.128E+02 0.738E+01 -.288E+02   0.149E+02 -.712E+01 0.259E+02   -.211E+01 -.249E+00 0.290E+01
   -.656E+01 0.103E+02 -.252E+02   0.895E+01 -.102E+02 0.225E+02   -.238E+01 -.839E-01 0.268E+01
   -.767E+01 0.973E+01 -.250E+02   0.100E+02 -.961E+01 0.224E+02   -.234E+01 -.127E+00 0.256E+01
   0.130E+02 -.140E+02 0.260E+02   -.155E+02 0.140E+02 -.234E+02   0.240E+01 0.443E-01 -.257E+01
   0.910E+01 -.907E+01 0.234E+02   -.114E+02 0.908E+01 -.209E+02   0.228E+01 -.446E-02 -.248E+01
   0.998E+01 -.342E+01 0.257E+02   -.125E+02 0.266E+01 -.226E+02   0.244E+01 0.768E+00 -.305E+01
   0.616E+01 -.920E+01 0.272E+02   -.860E+01 0.886E+01 -.249E+02   0.242E+01 0.341E+00 -.224E+01
   0.182E+01 -.168E+02 0.246E+02   -.411E+01 0.167E+02 -.221E+02   0.226E+01 0.651E-01 -.254E+01
   0.714E+01 -.881E+01 0.232E+02   -.952E+01 0.887E+01 -.204E+02   0.235E+01 -.615E-01 -.272E+01
   0.656E+01 -.662E+01 0.251E+02   -.856E+01 0.638E+01 -.228E+02   0.197E+01 0.242E+00 -.231E+01
   0.785E+01 -.102E+02 0.279E+02   -.101E+02 0.929E+01 -.245E+02   0.223E+01 0.863E+00 -.335E+01
   0.201E+01 -.248E+02 0.580E+01   -.530E+01 0.232E+02 -.576E+01   0.324E+01 0.155E+01 -.414E-01
   0.779E+00 -.996E+01 -.160E+02   -.421E+01 0.801E+01 0.182E+02   0.338E+01 0.192E+01 -.224E+01
   0.686E+00 -.135E+02 -.113E+02   -.390E+01 0.116E+02 0.131E+02   0.317E+01 0.185E+01 -.181E+01
   0.141E+01 -.180E+02 -.133E+02   -.475E+01 0.159E+02 0.153E+02   0.330E+01 0.200E+01 -.191E+01
   0.521E+00 -.187E+02 -.118E+02   -.374E+01 0.167E+02 0.138E+02   0.316E+01 0.204E+01 -.198E+01
   0.207E+00 -.160E+02 -.143E+02   -.311E+01 0.143E+02 0.158E+02   0.285E+01 0.173E+01 -.147E+01
   0.655E+00 -.149E+02 -.113E+02   -.404E+01 0.129E+02 0.133E+02   0.334E+01 0.190E+01 -.203E+01
   0.839E+00 -.175E+02 -.121E+02   -.403E+01 0.156E+02 0.141E+02   0.314E+01 0.186E+01 -.194E+01
   0.815E+00 0.147E+02 0.141E+02   0.234E+01 -.128E+02 -.160E+02   -.311E+01 -.186E+01 0.182E+01
   -.873E+00 0.161E+02 0.112E+02   0.410E+01 -.141E+02 -.131E+02   -.317E+01 -.201E+01 0.190E+01
   0.134E+02 0.276E+02 0.213E+02   -.120E+02 -.263E+02 -.241E+02   -.139E+01 -.123E+01 0.270E+01
   -.918E+00 0.158E+02 0.125E+02   0.423E+01 -.141E+02 -.146E+02   -.326E+01 -.170E+01 0.203E+01
   -.263E+01 0.145E+02 0.133E+02   0.598E+01 -.125E+02 -.153E+02   -.329E+01 -.195E+01 0.195E+01
   -.186E+01 0.152E+02 0.766E+01   0.514E+01 -.133E+02 -.962E+01   -.326E+01 -.190E+01 0.194E+01
   -.444E+01 0.203E+02 0.152E+02   0.770E+01 -.182E+02 -.171E+02   -.321E+01 -.201E+01 0.186E+01
   0.360E+00 0.192E+02 0.127E+02   0.111E+01 -.177E+02 -.143E+02   -.147E+01 -.145E+01 0.165E+01
   0.682E+02 0.671E+02 -.188E+02   -.812E+02 -.807E+02 0.253E+02   0.105E+02 0.111E+02 -.530E+01
   0.665E+02 0.670E+02 -.204E+02   -.777E+02 -.806E+02 0.269E+02   0.910E+01 0.111E+02 -.528E+01
   0.647E+02 0.661E+02 -.191E+02   -.775E+02 -.790E+02 0.258E+02   0.103E+02 0.105E+02 -.538E+01
   0.644E+02 0.647E+02 -.197E+02   -.770E+02 -.774E+02 0.263E+02   0.102E+02 0.103E+02 -.534E+01
   -.296E+02 0.945E+02 -.388E+02   0.163E+02 -.108E+03 0.454E+02   0.109E+02 0.113E+02 -.536E+01
   0.621E+02 0.666E+02 -.198E+02   -.751E+02 -.801E+02 0.264E+02   0.105E+02 0.110E+02 -.534E+01
   0.637E+02 0.597E+02 -.219E+02   -.764E+02 -.723E+02 0.287E+02   0.103E+02 0.102E+02 -.546E+01
   0.638E+02 0.640E+02 -.217E+02   -.767E+02 -.768E+02 0.283E+02   0.104E+02 0.104E+02 -.533E+01
   -.652E+02 -.649E+02 0.187E+02   0.781E+02 0.778E+02 -.254E+02   -.104E+02 -.104E+02 0.538E+01
   -.643E+02 -.719E+02 0.153E+02   0.773E+02 0.840E+02 -.219E+02   -.105E+02 -.984E+01 0.538E+01
   -.685E+02 -.651E+02 0.228E+02   0.813E+02 0.780E+02 -.291E+02   -.104E+02 -.105E+02 0.510E+01
   -.674E+02 -.507E+02 0.107E+02   0.793E+02 0.628E+02 -.171E+02   -.956E+01 -.980E+01 0.520E+01
   -.633E+02 -.604E+02 0.210E+02   0.760E+02 0.731E+02 -.276E+02   -.103E+02 -.103E+02 0.535E+01
   -.633E+02 -.685E+02 0.227E+02   0.759E+02 0.817E+02 -.296E+02   -.102E+02 -.107E+02 0.561E+01
   -.590E+02 -.690E+02 0.261E+02   0.711E+02 0.823E+02 -.330E+02   -.983E+01 -.108E+02 0.560E+01
   -.625E+02 -.637E+02 0.187E+02   0.753E+02 0.768E+02 -.252E+02   -.103E+02 -.106E+02 0.528E+01
   -.314E+02 -.581E+02 -.788E+02   0.389E+02 0.673E+02 0.944E+02   -.609E+01 -.743E+01 -.127E+02
   -.161E+02 -.452E+02 -.105E+03   0.217E+02 0.530E+02 0.123E+03   -.455E+01 -.628E+01 -.143E+02
   -.331E+02 -.421E+02 -.823E+02   0.404E+02 0.501E+02 0.983E+02   -.590E+01 -.645E+01 -.130E+02
   -.305E+02 -.514E+02 -.895E+02   0.374E+02 0.596E+02 0.106E+03   -.557E+01 -.662E+01 -.133E+02
   -.313E+02 -.507E+02 -.881E+02   0.387E+02 0.583E+02 0.105E+03   -.599E+01 -.620E+01 -.134E+02
   -.346E+02 -.457E+02 -.926E+02   0.422E+02 0.542E+02 0.109E+03   -.615E+01 -.685E+01 -.130E+02
   -.286E+02 -.451E+02 -.859E+02   0.356E+02 0.530E+02 0.102E+03   -.572E+01 -.638E+01 -.130E+02
   -.304E+02 -.475E+02 -.851E+02   0.377E+02 0.554E+02 0.101E+03   -.598E+01 -.635E+01 -.128E+02
   0.342E+02 0.434E+02 0.902E+02   -.411E+02 -.514E+02 -.106E+03   0.562E+01 0.653E+01 0.132E+02
   0.319E+02 0.472E+02 0.840E+02   -.391E+02 -.550E+02 -.100E+03   0.586E+01 0.630E+01 0.131E+02
   0.412E+02 0.609E+02 0.901E+02   -.484E+02 -.703E+02 -.105E+03   0.579E+01 0.769E+01 0.121E+02
   0.325E+02 0.458E+02 0.885E+02   -.404E+02 -.536E+02 -.104E+03   0.636E+01 0.629E+01 0.129E+02
   0.252E+02 0.401E+02 0.891E+02   -.324E+02 -.479E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.303E+02 0.472E+02 0.792E+02   -.378E+02 -.550E+02 -.953E+02   0.605E+01 0.631E+01 0.130E+02
   0.278E+02 0.507E+02 0.893E+02   -.353E+02 -.585E+02 -.105E+03   0.603E+01 0.632E+01 0.130E+02
   0.280E+02 0.482E+02 0.910E+02   -.343E+02 -.585E+02 -.106E+03   0.513E+01 0.832E+01 0.122E+02
   -.103E+03 -.416E+01 0.100E+02   0.121E+03 0.600E+01 -.124E+02   -.145E+02 -.151E+01 0.190E+01
   -.594E+02 -.108E+02 -.829E+02   0.783E+02 0.116E+02 0.811E+02   -.154E+02 -.662E+00 0.158E+01
   -.103E+03 -.834E+00 0.107E+02   0.121E+03 0.278E+01 -.133E+02   -.142E+02 -.159E+01 0.204E+01
   -.103E+03 -.275E+01 0.604E+01   0.120E+03 0.457E+01 -.835E+01   -.142E+02 -.148E+01 0.185E+01
   -.101E+03 0.127E-01 0.904E+01   0.117E+03 0.262E+00 -.109E+02   -.129E+02 -.232E+00 0.149E+01
   -.103E+03 -.227E+01 0.921E+01   0.121E+03 0.357E+01 -.119E+02   -.143E+02 -.105E+01 0.213E+01
   -.991E+02 -.533E+00 0.102E+02   0.117E+03 0.210E+01 -.126E+02   -.141E+02 -.128E+01 0.192E+01
   -.101E+03 -.164E+01 0.106E+02   0.119E+03 0.355E+01 -.133E+02   -.141E+02 -.156E+01 0.216E+01
   0.106E+03 -.155E+01 -.825E+01   -.124E+03 -.200E+00 0.109E+02   0.142E+02 0.143E+01 -.209E+01
   0.103E+03 0.406E+01 -.102E+02   -.121E+03 -.588E+01 0.127E+02   0.141E+02 0.149E+01 -.203E+01
   0.105E+03 0.671E+01 -.114E+02   -.122E+03 -.836E+01 0.141E+02   0.144E+02 0.136E+01 -.218E+01
   0.102E+03 0.366E+01 -.539E+01   -.119E+03 -.583E+01 0.745E+01   0.137E+02 0.177E+01 -.166E+01
   0.925E+02 -.116E+02 -.130E+02   -.110E+03 0.946E+01 0.153E+02   0.143E+02 0.172E+01 -.179E+01
   0.999E+02 0.310E+01 -.125E+02   -.117E+03 -.505E+01 0.153E+02   0.141E+02 0.159E+01 -.223E+01
   0.980E+02 0.759E+01 -.122E+02   -.115E+03 -.947E+01 0.139E+02   0.137E+02 0.153E+01 -.128E+01
   0.100E+03 -.454E+00 -.641E+01   -.118E+03 -.596E+00 0.891E+01   0.146E+02 0.853E+00 -.200E+01
   -.702E+02 -.267E+02 -.287E+02   0.796E+02 0.301E+02 0.374E+02   -.766E+01 -.272E+01 -.704E+01
   -.623E+02 -.209E+02 -.517E+02   0.709E+02 0.273E+02 0.586E+02   -.696E+01 -.519E+01 -.558E+01
   -.609E+02 -.232E+02 -.455E+02   0.689E+02 0.278E+02 0.535E+02   -.646E+01 -.379E+01 -.648E+01
   -.591E+02 -.331E+02 -.463E+02   0.673E+02 0.390E+02 0.537E+02   -.669E+01 -.478E+01 -.599E+01
   -.605E+02 -.261E+02 -.438E+02   0.686E+02 0.309E+02 0.518E+02   -.655E+01 -.389E+01 -.647E+01
   -.604E+02 -.195E+02 -.493E+02   0.686E+02 0.231E+02 0.576E+02   -.666E+01 -.289E+01 -.668E+01
   -.591E+02 -.210E+02 -.464E+02   0.669E+02 0.257E+02 0.545E+02   -.627E+01 -.383E+01 -.658E+01
   -.605E+02 -.249E+02 -.473E+02   0.683E+02 0.293E+02 0.557E+02   -.632E+01 -.350E+01 -.679E+01
   0.624E+02 0.250E+02 0.476E+02   -.705E+02 -.299E+02 -.556E+02   0.660E+01 0.393E+01 0.644E+01
   0.600E+02 0.245E+02 0.455E+02   -.681E+02 -.293E+02 -.536E+02   0.656E+01 0.394E+01 0.654E+01
   0.783E+02 0.261E+02 0.483E+02   -.858E+02 -.284E+02 -.545E+02   0.609E+01 0.189E+01 0.503E+01
   0.617E+02 0.226E+02 0.465E+02   -.694E+02 -.272E+02 -.548E+02   0.625E+01 0.374E+01 0.679E+01
   0.581E+02 0.218E+02 0.475E+02   -.661E+02 -.267E+02 -.555E+02   0.650E+01 0.398E+01 0.646E+01
   0.598E+02 0.220E+02 0.422E+02   -.678E+02 -.266E+02 -.504E+02   0.644E+01 0.370E+01 0.663E+01
   0.460E+02 0.238E+02 0.513E+02   -.533E+02 -.278E+02 -.599E+02   0.588E+01 0.323E+01 0.695E+01
   0.613E+02 0.246E+02 0.472E+02   -.705E+02 -.274E+02 -.538E+02   0.748E+01 0.226E+01 0.538E+01
   0.125E+02 -.153E+03 -.215E+02   -.127E+02 0.167E+03 0.405E+02   0.195E+00 -.116E+02 -.155E+02
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   0.334E+00 0.720E+02 0.914E+02   -.570E+00 -.860E+02 -.110E+03   0.185E+00 0.113E+02 0.154E+02
   -.704E+00 0.702E+02 0.874E+02   0.476E+00 -.841E+02 -.107E+03   0.179E+00 0.113E+02 0.155E+02
   0.757E+01 0.787E+02 0.995E+02   -.775E+01 -.922E+02 -.120E+03   0.132E+00 0.110E+02 0.164E+02
   -.264E+01 0.743E+02 0.891E+02   0.259E+01 -.886E+02 -.108E+03   0.298E-01 0.116E+02 0.155E+02
   -.327E+01 0.701E+02 0.899E+02   0.272E+01 -.841E+02 -.109E+03   0.440E+00 0.113E+02 0.155E+02
   -.711E+01 0.662E+02 0.784E+02   0.687E+01 -.802E+02 -.974E+02   0.184E+00 0.114E+02 0.154E+02
   -.310E+01 0.746E+02 0.929E+02   0.294E+01 -.886E+02 -.112E+03   0.122E+00 0.114E+02 0.156E+02
   -.297E+01 0.752E+02 0.885E+02   0.492E+01 -.874E+02 -.108E+03   -.156E+01 0.995E+01 0.161E+02
   0.123E+02 0.695E+01 -.147E+03   -.175E+02 -.730E+01 0.172E+03   0.419E+01 0.269E+00 -.205E+02
   0.210E+02 -.740E+00 -.157E+03   -.265E+02 0.137E+01 0.182E+03   0.449E+01 -.520E+00 -.201E+02
   0.780E+01 0.145E+02 -.139E+03   -.134E+02 -.156E+02 0.164E+03   0.449E+01 0.955E+00 -.203E+02
   0.107E+02 0.119E+02 -.151E+03   -.163E+02 -.129E+02 0.175E+03   0.452E+01 0.801E+00 -.199E+02
   0.922E+01 0.801E+01 -.146E+03   -.138E+02 -.808E+01 0.170E+03   0.369E+01 0.542E-01 -.199E+02
   0.801E+01 0.678E+01 -.149E+03   -.125E+02 -.720E+01 0.174E+03   0.363E+01 0.345E+00 -.203E+02
   0.127E+02 0.982E+01 -.144E+03   -.176E+02 -.108E+02 0.169E+03   0.404E+01 0.787E+00 -.200E+02
   0.142E+02 0.106E+02 -.149E+03   -.196E+02 -.116E+02 0.174E+03   0.433E+01 0.801E+00 -.202E+02
   0.103E+01 -.153E+02 0.151E+03   0.433E+01 0.164E+02 -.176E+03   -.435E+01 -.934E+00 0.203E+02
   -.866E+01 -.884E+01 0.145E+03   0.135E+02 0.101E+02 -.170E+03   -.389E+01 -.105E+01 0.202E+02
   -.120E+02 -.386E+01 0.149E+03   0.175E+02 0.407E+01 -.174E+03   -.438E+01 -.151E+00 0.203E+02
   -.139E+02 -.826E+01 0.150E+03   0.195E+02 0.869E+01 -.175E+03   -.447E+01 -.342E+00 0.203E+02
   -.255E+02 -.200E+02 0.151E+03   0.295E+02 0.215E+02 -.176E+03   -.325E+01 -.117E+01 0.203E+02
   -.132E+02 -.760E+01 0.144E+03   0.185E+02 0.899E+01 -.169E+03   -.429E+01 -.111E+01 0.203E+02
   -.127E+02 -.631E+01 0.147E+03   0.176E+02 0.668E+01 -.172E+03   -.402E+01 -.296E+00 0.202E+02
   -.129E+02 -.111E+02 0.147E+03   0.181E+02 0.111E+02 -.172E+03   -.420E+01 0.788E-02 0.203E+02
   -.104E+03 0.383E+02 -.544E+01   0.124E+03 -.448E+02 0.895E+01   -.161E+02 0.524E+01 -.283E+01
   -.106E+03 0.406E+02 -.900E+01   0.126E+03 -.472E+02 0.125E+02   -.162E+02 0.536E+01 -.281E+01
   -.666E+02 0.125E+03 0.436E+02   0.874E+02 -.133E+03 -.407E+02   -.169E+02 0.625E+01 -.238E+01
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   -.109E+03 0.415E+02 -.434E+01   0.129E+03 -.480E+02 0.772E+01   -.163E+02 0.529E+01 -.272E+01
   -.108E+03 0.424E+02 -.882E+01   0.128E+03 -.490E+02 0.123E+02   -.163E+02 0.537E+01 -.279E+01
   -.110E+03 0.446E+02 -.483E+01   0.131E+03 -.516E+02 0.824E+01   -.167E+02 0.561E+01 -.274E+01
   -.109E+03 0.439E+02 -.645E+01   0.129E+03 -.497E+02 0.957E+01   -.162E+02 0.475E+01 -.251E+01
   0.116E+03 -.470E+02 0.217E+02   -.137E+03 0.527E+02 -.247E+02   0.171E+02 -.470E+01 0.241E+01
   0.110E+03 -.356E+02 0.414E+01   -.130E+03 0.418E+02 -.777E+01   0.162E+02 -.504E+01 0.293E+01
   0.108E+03 -.394E+02 0.700E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.263E+01
   0.108E+03 -.429E+02 0.589E+01   -.128E+03 0.493E+02 -.947E+01   0.163E+02 -.517E+01 0.288E+01
   0.106E+03 -.450E+02 0.909E+01   -.126E+03 0.517E+02 -.126E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.397E+02 0.121E+01   -.125E+03 0.469E+02 -.423E+01   0.161E+02 -.584E+01 0.242E+01
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   0.104E+03 -.466E+02 0.433E+01   -.124E+03 0.532E+02 -.787E+01   0.161E+02 -.541E+01 0.285E+01
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   -.757E+02 -.455E+02 0.738E+02   0.896E+02 0.519E+02 -.875E+02   -.113E+02 -.520E+01 0.111E+02
   -.735E+02 -.448E+02 0.721E+02   0.873E+02 0.515E+02 -.853E+02   -.112E+02 -.541E+01 0.107E+02
   -.741E+02 -.508E+02 0.775E+02   0.882E+02 0.580E+02 -.908E+02   -.115E+02 -.586E+01 0.108E+02
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   0.888E+02 0.486E+02 -.769E+02   -.102E+03 -.556E+02 0.891E+02   0.111E+02 0.565E+01 -.988E+01
   0.734E+02 0.510E+02 -.725E+02   -.874E+02 -.577E+02 0.859E+02   0.113E+02 0.536E+01 -.109E+02
   0.729E+02 0.493E+02 -.743E+02   -.867E+02 -.561E+02 0.877E+02   0.112E+02 0.551E+01 -.108E+02
   0.724E+02 0.464E+02 -.752E+02   -.859E+02 -.534E+02 0.888E+02   0.110E+02 0.567E+01 -.110E+02
   0.619E+02 0.454E+02 -.810E+02   -.762E+02 -.519E+02 0.951E+02   0.116E+02 0.528E+01 -.114E+02
   0.734E+02 0.478E+02 -.745E+02   -.872E+02 -.541E+02 0.880E+02   0.112E+02 0.516E+01 -.110E+02
   0.741E+02 0.458E+02 -.767E+02   -.880E+02 -.524E+02 0.903E+02   0.112E+02 0.530E+01 -.110E+02
   -.300E+02 -.209E+02 -.144E+02   0.304E+02 0.202E+02 0.150E+02   -.133E+00 0.698E+00 -.348E+00
 -----------------------------------------------------------------------------------------------
   0.302E+00 -.158E+01 0.149E+01   0.796E-12 -.711E-14 0.284E-12   0.178E+00 0.103E+01 -.106E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59906      2.70784      4.97934         0.003098      0.039800     -0.002545
      1.61102     -1.00070     11.88242        -0.003971      0.001687      0.005955
      1.84521     10.12209      4.95515         0.028368     -0.024340     -0.005686
     -0.21002      6.49143     11.87240        -0.031229     -0.014842      0.003923
     10.92754      2.64873      4.98709        -0.000677      0.001616      0.006115
      8.94873     -0.97375     11.85608         0.004412      0.021608     -0.007339
      9.10943     10.13454      4.98846        -0.022620     -0.012702      0.004766
      7.18569      6.47492     11.83919         0.043568     -0.029297      0.002797
     -0.06502      1.23046      1.91261        -0.002846     -0.003858      0.018088
     -2.03752     -2.43549      8.79642        -0.000483      0.003392      0.002130
     -1.87091      8.70970      1.87749         0.004594     -0.011497     -0.002927
     -3.84941      5.08673      8.78118         0.002654     -0.003611     -0.006554
      7.27024      1.22676      1.91740         0.006648      0.002218      0.005652
      5.29445     -2.40898      8.81245         0.003303      0.004880      0.019181
      5.46904      8.73514      1.89300         0.001481     -0.003714     -0.003052
      3.47930      5.03737      8.76786         0.008595     -0.036461     -0.007740
      1.85526     -5.25269     12.34099        -0.007196     -0.000352      0.006121
      2.03413      5.94856      5.46958         0.000850      0.005074      0.002040
      0.05498      2.29456     12.33865         0.001762     -0.001216      0.001010
     11.18863     -1.59470      5.45801        -0.004957      0.000630     -0.002926
      9.20364     -5.20024     12.34909         0.001279      0.005388     -0.003767
      9.36147      5.93487      5.46129         0.002071     -0.000283     -0.001034
      7.38100      2.28223     12.34214        -0.002751     -0.000589      0.004073
     -0.29729      5.45164      1.41912         0.002323     -0.000034     -0.003392
     -2.27968      1.81286      8.29802         0.000807     -0.000563      0.003598
     -2.12468     12.95870      1.38897        -0.003921     -0.001676     -0.002206
     -4.09183      9.29940      8.30084         0.001281      0.004215     -0.000476
      7.02025      5.44435      1.42716         0.000496     -0.000807      0.001184
      5.04271      1.78525      8.30420        -0.000809     -0.005748     -0.006910
      5.22684     12.96449      1.41927        -0.001931      0.000184      0.000593
      3.23638      9.35733      8.26567         0.009226      0.008728      0.001355
      3.82939      5.40351      1.16907        -0.001820     -0.003646      0.006729
      1.84069      1.76458      8.06311         0.000276     -0.003018     -0.003247
      2.03093     12.90088      1.17076         0.014851     -0.009568     -0.001103
      0.02909      9.28695      8.03579         0.008461      0.003011      0.012664
     11.15799      5.39644      1.17126         0.000597      0.000392     -0.002160
      9.18526      1.74644      8.06253         0.011927     -0.015621     -0.015961
      9.34665     12.91523      1.16423        -0.022724      0.011795      0.011526
      7.36924      9.24398      8.06010        -0.009865      0.001423      0.002445
     -0.28641     -1.50868      5.71895        -0.004143      0.001225     -0.000881
     -2.26922     -5.16885     12.56601         0.006148     -0.001615     -0.000073
     -2.09685      5.98584      5.70510         0.005336      0.004820     -0.002232
     -4.07434      2.33823     12.58279         0.013823     -0.003025      0.008258
      7.11609     -1.53088      5.71393        -0.006018     -0.003886     -0.002855
      5.03473     -5.17137     12.60038        -0.005081     -0.000470      0.004655
      5.22819      5.98544      5.71360         0.004957     -0.000408     -0.006626
      3.24863      2.33890     12.58300        -0.006192      0.004532      0.003329
      3.77418      2.43191      1.05417        -0.005923      0.000590      0.009184
      1.74627     -1.22027      8.03072         0.006684     -0.005272     -0.009452
      1.97542      9.92646      1.07430         0.007076     -0.005381     -0.002325
     -0.01839      6.29869      7.95567        -0.000967     -0.004126      0.001127
     11.09722      2.40202      1.08314        -0.010223     -0.011036     -0.000255
      9.16989     -1.23306      7.96630        -0.001975      0.002957      0.003373
      9.30220      9.92684      1.07448        -0.018449     -0.002575      0.015821
      7.31484      6.26812      7.95641        -0.003658      0.001633     -0.009983
     -0.23101      1.46762      5.80818        -0.005671      0.005470      0.006224
     -2.22385     -2.18647     12.67753         0.003332      0.000001     -0.003045
     -2.05305      8.96416      5.80356         0.004358      0.012877     -0.000889
     -4.02394      5.31583     12.67895         0.006413      0.004327     -0.002262
      7.08935      1.45178      5.81650         0.003993      0.000143     -0.008423
      5.09955     -2.19433     12.69112        -0.003026     -0.003637      0.000158
      5.29490      8.96960      5.79870        -0.001007      0.000070     -0.005637
      3.29482      5.31613     12.68364        -0.019376      0.004594      0.000831
      3.62374     -0.19352      2.67137         0.005401     -0.000386      0.007772
      1.63300     -3.85246      9.63356        -0.000415      0.003105      0.007214
      1.83193      7.31990      2.74334         0.004396      0.001080      0.001297
     -0.15277      3.69356      9.62366         0.005531     -0.002494      0.002544
     10.95692     -0.20591      2.74619        -0.004058     -0.002513     -0.003741
      8.98235     -3.84595      9.60671        -0.005091      0.011015     -0.004465
      9.15622      7.31559      2.74371        -0.001727     -0.000716     -0.001093
      7.17360      3.65763      9.62578         0.004501      0.005176     -0.015636
     -0.09181      4.07234      4.13728        -0.004981      0.007423     -0.000482
     -2.07561      0.42427     11.01143         0.004407     -0.005732      0.002731
     -1.95496     11.56369      4.10808         0.003088      0.006698      0.006773
     -3.87913      7.92588     11.01396         0.004809      0.001620     -0.001283
      7.22586      4.06256      4.14513         0.000178     -0.003263     -0.003668
      5.24818      0.41296     11.02206        -0.021574      0.002956      0.008664
      5.48356     11.57379      4.12495        -0.009170     -0.003527     -0.009367
      3.40396      7.93066     11.02696        -0.006659      0.008315      0.005999
     -1.79835     -1.97791      5.84233        -0.001185      0.003021      0.003163
     -3.79743     -5.62217     12.70193        -0.002073      0.002084     -0.000073
     -3.62188      5.54312      5.84228         0.002094      0.006082      0.001171
     -5.60074      1.89643     12.72063        -0.006840      0.001469     -0.001398
      5.59882     -2.02610      5.87124         0.006077      0.007868      0.002507
      3.52100     -5.64023     12.72923        -0.010233      0.004170      0.008460
      3.69961      5.54785      5.85559         0.000267     -0.002377     -0.003237
      1.72224      1.90067     12.71896         0.003510     -0.000265     -0.000308
      5.35614      5.84210      1.03485        -0.004774     -0.005677      0.001694
      3.37439      2.17693      7.92573         0.005308      0.004584     -0.000086
      3.55515     13.34633      1.04579        -0.011792     -0.002807     -0.000560
      1.56558      9.70791      7.90609         0.001352     -0.001151      0.007657
     12.68437      5.83789      1.03557         0.001110      0.006923     -0.006501
     10.70453      2.20697      7.91213        -0.001203      0.000092      0.000330
     10.86926     13.36684      1.01410         0.012725      0.002448     -0.007271
      8.89204      9.69170      7.92654         0.002806     -0.001075     -0.000517
      3.89213      1.36721      2.28325        -0.010321     -0.006209      0.009587
      1.83712     -2.26220      9.26304        -0.002728     -0.003778      0.005065
      2.09855      8.88552      2.31500         0.002192     -0.005428     -0.002105
      0.10089      5.26628      9.20572         0.004538     -0.003321     -0.004394
     11.22486      1.36187      2.31941        -0.001831      0.004936     -0.002385
      9.27813     -2.28736      9.20038         0.005714      0.009021      0.000694
      9.41923      8.88279      2.31383         0.002867      0.001448     -0.003820
      7.44103      5.22169      9.19198        -0.000815     -0.016538      0.008496
     -0.34603      2.50439      4.56441        -0.001330      0.005191      0.001549
     -2.34353     -1.14181     11.44068         0.003243     -0.002235      0.003158
     -2.19224     10.01325      4.55897         0.008191      0.005719      0.004664
     -4.16146      6.36677     11.44989         0.002231     -0.008069     -0.005302
      6.96411      2.49610      4.57869         0.002170     -0.002443      0.000609
      4.97513     -1.15163     11.45303        -0.000617      0.008069     -0.003746
      5.18882     10.01565      4.56093        -0.001043     -0.004075     -0.000418
      3.18266      6.37383     11.43860        -0.002869     -0.002639      0.003877
      5.03777      2.33935      0.10596        -0.001240     -0.011359      0.001781
      3.05295     -1.33409      7.11604        -0.007001     -0.010797      0.006687
      3.23529      9.86147      0.11275        -0.003183     -0.000878      0.000410
      1.24934      6.22281      7.00252         0.007536      0.000826      0.001016
     12.34845      2.29015      0.10166        -0.001004     -0.009814     -0.006481
     10.41861     -1.33165      6.99649        -0.001261      0.006799     -0.005479
     10.56332      9.84488      0.11600         0.014175     -0.000727     -0.011492
      8.56948      6.20046      6.98976         0.000580     -0.000147      0.000010
     -1.48970      1.54490      6.76828         0.006075      0.004101     -0.001584
     -3.48244     -2.11683     13.64266        -0.007283     -0.004982     -0.001225
     -3.30818      9.04325      6.76584         0.003848      0.012228      0.000677
     -5.28783      5.38493     13.63659        -0.003375      0.001244     -0.010737
      5.82040      1.51214      6.76848        -0.005975     -0.002241      0.000439
      3.84654     -2.12653     13.65891        -0.003314      0.003762      0.000364
      4.02618      9.06481      6.75271        -0.000270     -0.002602     -0.000843
      2.03236      5.41607     13.63413         0.004407     -0.003852     -0.007241
      4.85878     -1.08364      2.12244        -0.012109      0.003398     -0.001743
      2.87888     -4.67222      8.96764         0.007186     -0.007644      0.002305
      3.05695      6.44782      2.11693         0.003488     -0.009658      0.003756
      1.08516      2.84211      8.98648         0.003160     -0.006114      0.002950
     12.18275     -1.07378      2.11439         0.009579     -0.011244     -0.007097
     10.19391     -4.74875      9.01086         0.005537     -0.007147     -0.010901
     10.38342      6.44042      2.11831         0.007130     -0.010080     -0.002162
      8.40227      2.77976      9.01333        -0.011696      0.016257      0.013823
     -1.32426      4.93740      4.76010         0.000385      0.010069     -0.007582
     -3.30644      1.29029     11.63568        -0.009593      0.004091      0.003631
     -3.09760     12.48678      4.77407        -0.003286      0.006558     -0.003215
     -5.10165      8.81679     11.62479        -0.004238     -0.002389      0.005076
      5.99456      4.93111      4.77013        -0.002551     -0.000299      0.000437
      4.02211      1.29315     11.63728         0.011656     -0.007900     -0.012544
      4.28327     12.47837      4.75350        -0.011983     -0.001058      0.004943
      2.21184      8.81349     11.64875        -0.009802     -0.001509      0.006223
      3.69088     -0.20474      4.29680        -0.005160     -0.003853     -0.005940
      1.73964     -3.92500     11.22505        -0.005331      0.000072      0.004124
      1.92010      7.27790      4.34273        -0.000528      0.001618      0.000457
     -0.06189      3.63348     11.22117         0.002502     -0.001153     -0.002080
     11.04645     -0.25981      4.34246        -0.003720      0.000082      0.004949
      9.03361     -3.90973     11.20885         0.004506      0.002481      0.004169
      9.24520      7.27010      4.34160         0.000532     -0.001025      0.003259
      7.25184      3.61844     11.22461         0.000074     -0.001279      0.009379
     -0.17448      4.11575      2.53803         0.002379      0.001015     -0.004532
     -2.15676      0.47535      9.41360         0.000427     -0.001084     -0.000930
     -2.01992     11.63078      2.52048        -0.009117      0.002499     -0.018393
     -3.95828      7.96483      9.41647        -0.000460      0.000800     -0.006442
      7.13445      4.10761      2.54662         0.001645     -0.000112     -0.001156
      5.16621      0.45152      9.42290        -0.000262     -0.001475     -0.007296
      5.38369     11.62518      2.52849        -0.005458      0.000062      0.005252
      3.39551      8.02948      9.42776         0.014301      0.016011      0.007159
      3.66938      3.89259      1.75368        -0.000872     -0.007826      0.006030
      1.65195      0.26534      8.67274         0.006301      0.003698     -0.006149
      1.86069     11.39941      1.76386        -0.001651      0.003729     -0.001764
     -0.13479      7.78161      8.62445         0.004201      0.001697      0.005637
     11.01145      3.87980      1.74663         0.009008      0.004830     -0.008640
      9.06216      0.23500      8.65217        -0.002995      0.005217      0.001243
      9.19907     11.40706      1.74682         0.001123     -0.002738     -0.003664
      7.20320      7.73851      8.64966        -0.000977      0.000820     -0.000770
     -0.12019     -0.00829      5.12611        -0.003431      0.006732     -0.000189
     -2.12524     -3.65928     11.98527         0.004811     -0.005805     -0.001220
     -1.93602      7.49669      5.11829         0.004928      0.014205      0.004584
     -3.90874      3.84623     11.99662         0.000388     -0.004013     -0.002956
      7.20231     -0.02151      5.12711         0.005200      0.002525     -0.003477
      5.20318     -3.67217     12.00745        -0.000595      0.004526      0.005311
      5.38757      7.49351      5.12666         0.001521     -0.004522     -0.002571
      3.40421      3.85130     11.99494        -0.000338      0.001447     -0.000939
      1.31240      4.54163      4.73310         0.000338      0.006879      0.001070
     -0.66957      0.88874     11.60462         0.000183      0.000669      0.002123
     -0.49725     11.99149      4.68530        -0.006665      0.007113     -0.012147
     -2.47010      8.37590     11.61234        -0.003700     -0.003742     -0.002711
      8.63493      4.52802      4.72863         0.006186      0.002876      0.003185
      6.65809      0.87284     11.60925         0.006385      0.007196     -0.000643
      6.89612     12.02046      4.71577        -0.000051      0.001064      0.006353
      4.84233      8.41159     11.58944        -0.005542      0.006095      0.009810
      2.21333     -0.67441      2.12600        -0.011069     -0.009088     -0.009952
      0.23593     -4.33275      9.03600        -0.001570      0.000296      0.001952
      0.42195      6.85775      2.15754        -0.003946     -0.004589     -0.004453
     -1.55534      3.22064      9.03123         0.000407     -0.002406      0.000364
      9.54789     -0.66251      2.15338        -0.001286     -0.000368     -0.000451
      7.56594     -4.29063      9.01694         0.004887      0.019482     -0.011269
      7.74679      6.85088      2.15906         0.002811     -0.000591      0.000224
      5.76618      3.19483      9.03215         0.004481     -0.000633      0.001810
      1.17077      1.76578      6.57830         0.001823      0.005746     -0.000255
     -0.82344     -1.88480     13.44763        -0.004122     -0.004919      0.006287
     -0.65127      9.30879      6.55411         0.008481      0.001520      0.006019
     -2.62962      5.63538     13.45576        -0.007362     -0.004187     -0.011376
      8.48575      1.75370      6.58992         0.000581      0.003442      0.005607
      6.50483     -1.89147     13.45099         0.001887      0.006546      0.000007
      6.68489      9.27217      6.58289         0.004544     -0.001235      0.001569
      4.69128      5.64697     13.44243         0.001760      0.002767      0.001580
      2.37530      2.11460      0.29035        -0.004869     -0.003435     -0.001277
      0.39181     -1.53384      7.19839        -0.004345      0.000182     -0.003582
      0.57620      9.61913      0.30573        -0.008499     -0.004759     -0.009588
     -1.41046      5.97524      7.18255         0.002634      0.001908     -0.002917
      9.70099      2.09307      0.31102        -0.003117      0.001573      0.008469
      7.77492     -1.54202      7.19599         0.000396      0.002984      0.002040
      7.90210      9.62603      0.30282         0.006281      0.001025     -0.000108
      5.91065      5.96384      7.19299         0.003354     -0.002008      0.000989
      3.85275     -1.57997      5.49147        -0.000722     -0.001669     -0.000135
 -----------------------------------------------------------------------------------
    total drift:                               -0.013006      0.028456     -0.029774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18596963 eV

  energy  without entropy=    -2095.15776015  energy(sigma->0) =    -2095.17186489

 d Force = 0.6459489E-03[ 0.476E-03, 0.815E-03]  d Energy = 0.6571010E-03-0.112E-04
 d Force =-0.1222088E+00[-0.124E+00,-0.120E+00]  d Ewald  =-0.1222075E+00-0.129E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      7.7710: real time      7.8623


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.146E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7879
 eigenvalue spectrum of G is  5.0494  0.1992  0.1150


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.2231: real time      0.2293
    FEWALD:  cpu time      0.2718: real time      0.2730
    ORTHCH:  cpu time      5.7448: real time      5.7885
    POTLOK:  cpu time      7.4359: real time      7.5036
    EDDIAG:  cpu time     82.9469: real time     83.4836
    CHARGE:  cpu time      0.2551: real time      0.2563
 writing wavefunctions
     LOOP+:  cpu time   1965.5330: real time   1985.1204


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      4.7306: real time      4.7570
    SETDIJ:  cpu time      3.1451: real time      3.1617
    TRIAL :  cpu time     95.9910: real time     96.5565
    CORREC:  cpu time     87.0304: real time     87.5000
    CHARGE:  cpu time      0.2565: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    191.1675: real time    192.2471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3375605E-02  (-0.3071129E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9846507 magnetization       3.5733386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.58765982
  -exchange      EXHF   =      4799.95948068
  -V(xc)+E(xc)   XCENC  =      1967.00195486
  PAW double counting   =    318898.07003603  -318020.54637632
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.12935330
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18259326 eV

  energy without entropy =    -2095.15438378  energy(sigma->0) =    -2095.16848852
  exchange ACFDT corr.  =        -0.61535039  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2474
    SETDIJ:  cpu time      2.6875: real time      2.6981
    TRIAL :  cpu time     86.0166: real time     86.4622
    CORREC:  cpu time     86.7862: real time     87.2366
    CHARGE:  cpu time      0.2596: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    176.0057: real time    176.9171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3078270E-02  (-0.5826678E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849974 magnetization       3.5733354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.39093357
  -exchange      EXHF   =      4799.95050417
  -V(xc)+E(xc)   XCENC  =      1966.99758285
  PAW double counting   =    318885.49492770  -318007.97146432
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.31561298
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18567153 eV

  energy without entropy =    -2095.15746205  energy(sigma->0) =    -2095.17156679
  exchange ACFDT corr.  =        -0.61551692  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2473
    SETDIJ:  cpu time      2.6925: real time      2.7036
    TRIAL :  cpu time     85.6746: real time     86.1155
    CORREC:  cpu time     86.4991: real time     86.9487
    CHARGE:  cpu time      0.2565: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    175.3793: real time    176.2859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5826774E-03  (-0.9054250E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849464 magnetization       3.5733181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.48197577
  -exchange      EXHF   =      4799.95766648
  -V(xc)+E(xc)   XCENC  =      1967.00122720
  PAW double counting   =    318893.49013438  -318015.96762012
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23501099
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18625421 eV

  energy without entropy =    -2095.15804473  energy(sigma->0) =    -2095.17214947
  exchange ACFDT corr.  =        -0.61553107  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2470: real time      0.2485
    SETDIJ:  cpu time      2.6907: real time      2.7009
    TRIAL :  cpu time     85.7864: real time     86.2306
    CORREC:  cpu time    128.7594: real time    132.8158
    CHARGE:  cpu time      3.3460: real time      3.4070
    --------------------------------------------
      LOOP:  cpu time    220.8401: real time    225.4157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9053336E-04  (-0.2166702E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848891 magnetization       3.5733049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.47925306
  -exchange      EXHF   =      4799.95623647
  -V(xc)+E(xc)   XCENC  =      1967.00066628
  PAW double counting   =    318894.94799895  -318017.42591946
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23539853
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18634474 eV

  energy without entropy =    -2095.15813527  energy(sigma->0) =    -2095.17224000
  exchange ACFDT corr.  =        -0.61555052  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2449
    SETDIJ:  cpu time      2.6825: real time      2.6976
    TRIAL :  cpu time     86.1567: real time     86.7268
    CORREC:  cpu time     87.2058: real time     87.7512
    CHARGE:  cpu time      0.2620: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    176.5766: real time    177.7262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2166919E-04  (-0.5547930E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848978 magnetization       3.5732997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.47317964
  -exchange      EXHF   =      4799.95530210
  -V(xc)+E(xc)   XCENC  =      1967.00026599
  PAW double counting   =    318892.94708520  -318015.42496981
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24019486
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18636641 eV

  energy without entropy =    -2095.15815693  energy(sigma->0) =    -2095.17226167
  exchange ACFDT corr.  =        -0.61557535  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2465
    SETDIJ:  cpu time      2.6951: real time      2.7068
    TRIAL :  cpu time     88.5826: real time     90.1384
    CORREC:  cpu time     86.5971: real time     87.0715
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    178.3903: real time    180.4379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5545788E-05  (-0.1926832E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849132 magnetization       3.5732972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.47485396
  -exchange      EXHF   =      4799.95542331
  -V(xc)+E(xc)   XCENC  =      1967.00034249
  PAW double counting   =    318890.98776601  -318013.46560499
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23876942
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18637196 eV

  energy without entropy =    -2095.15816248  energy(sigma->0) =    -2095.17226722
  exchange ACFDT corr.  =        -0.61559338  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2478
    SETDIJ:  cpu time      2.6868: real time      2.6977
    TRIAL :  cpu time     85.3119: real time     85.7667
    CORREC:  cpu time     86.3868: real time     86.8543
    CHARGE:  cpu time      0.2505: real time      0.2517
    --------------------------------------------
      LOOP:  cpu time    174.8939: real time    175.8323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924276E-05  (-0.8412874E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849150 magnetization       3.5732946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.47802101
  -exchange      EXHF   =      4799.95565200
  -V(xc)+E(xc)   XCENC  =      1967.00047032
  PAW double counting   =    318890.22908957  -318012.70696025
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23592913
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18637388 eV

  energy without entropy =    -2095.15816440  energy(sigma->0) =    -2095.17226914
  exchange ACFDT corr.  =        -0.61560822  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2471: real time      0.2485
    SETDIJ:  cpu time      2.6932: real time      2.7038
    TRIAL :  cpu time     85.3231: real time     85.7924
    CORREC:  cpu time     86.5547: real time     87.0193
    EDDIAG:  cpu time    118.6734: real time    122.5545
    CHARGE:  cpu time      3.4675: real time      3.4880
    --------------------------------------------
      LOOP:  cpu time    296.9600: real time    301.8187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8408470E-06  (-0.4294558E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849080 magnetization       3.5732921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.70018501
  -Hartree energ DENC   =    -27112.47922727
  -exchange      EXHF   =      4799.95560885
  -V(xc)+E(xc)   XCENC  =      1967.00050163
  PAW double counting   =    318890.34207824  -318012.81994469
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23479271
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18637472 eV

  energy without entropy =    -2095.15816525  energy(sigma->0) =    -2095.17226998
  exchange ACFDT corr.  =        -0.61562347  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9389


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2722       2  -5.0978       3  -5.2809       4  -5.1730       5  -5.1256
       6  -5.1726       7  -5.1371       8  -5.2764       9  -5.2527      10  -5.1540
      11  -5.1683      12  -5.0908      13  -5.1998      14  -5.2180      15  -5.1105
      16  -5.2700      17 -70.7279      18 -70.7445      19 -70.7000      20 -70.7333
      21 -71.2089      22 -70.6885      23 -70.6998      24 -70.7297      25 -70.6898
      26 -70.8825      27 -70.7351      28 -70.7043      29 -70.7345      30 -70.7838
      31 -71.0830      32 -81.9813      33 -82.0280      34 -82.0812      35 -82.0985
      36 -82.0040      37 -81.9657      38 -82.0308      39 -82.0167      40 -82.0978
      41 -82.0838      42 -81.9703      43 -81.9443      44 -82.0706      45 -82.1601
      46 -81.9866      47 -81.9824      48 -82.0633      49 -82.1388      50 -81.9647
      51 -81.9914      52 -82.1465      53 -81.9977      54 -81.9561      55 -81.9593
      56 -81.9795      57 -81.9793      58 -82.0925      59 -82.0042      60 -81.9981
      61 -81.9880      62 -82.0403      63 -82.1332      64 -82.0246      65 -81.6612
      66 -81.6243      67 -81.6200      68 -81.6629      69 -81.8261      70 -81.6051
      71 -81.6143      72 -81.6254      73 -81.5734      74 -82.0677      75 -81.6514
      76 -81.6144      77 -81.6212      78 -81.6638      79 -82.2928      80 -63.4605
      81 -63.6351      82 -63.3738      83 -63.3818      84 -63.8259      85 -63.5250
      86 -63.4263      87 -63.3816      88 -63.3938      89 -63.4434      90 -63.4783
      91 -63.6093      92 -63.4174      93 -63.3743      94 -63.4969      95 -63.4250
      96 -64.5154      97 -64.3339      98 -64.2375      99 -64.2357     100 -64.3160
     101 -64.3625     102 -64.2145     103 -64.2309     104 -64.2395     105 -64.2086
     106 -64.5687     107 -64.2637     108 -64.2386     109 -64.2456     110 -64.2910
     111 -64.6734     112 -63.3853     113 -63.8765     114 -63.2980     115 -63.3446
     116 -63.7247     117 -63.3474     118 -63.2901     119 -63.2933     120 -63.3064
     121 -63.3285     122 -63.3800     123 -63.3991     124 -63.3482     125 -63.3090
     126 -63.4807     127 -63.4128     128 -64.3887     129 -64.2039     130 -64.1200
     131 -64.1482     132 -64.1634     133 -64.2396     134 -64.1220     135 -64.1030
     136 -64.1093     137 -64.0757     138 -64.4374     139 -64.1843     140 -64.1225
     141 -64.1172     142 -64.2088     143 -64.5791     144 -64.3039     145 -63.1074
     146 -63.1072     147 -63.0817     148 -63.1173     149 -63.4584     150 -63.0579
     151 -63.0836     152 -63.1026     153 -63.0412     154 -63.4102     155 -63.1019
     156 -63.0759     157 -63.0973     158 -63.1298     159 -64.1159     160 -64.1797
     161 -64.2644     162 -64.1755     163 -64.1798     164 -64.2253     165 -64.1444
     166 -64.1416     167 -64.1515     168 -64.2006     169 -64.1740     170 -64.1620
     171 -64.1199     172 -64.2143     173 -64.2231     174 -64.1514     175 -64.2008
     176 -63.0960     177 -63.0343     178 -64.3674     179 -63.1221     180 -63.0558
     181 -63.0706     182 -63.1150     183 -64.5881     184 -63.3984     185 -63.1103
     186 -63.0821     187 -63.0554     188 -63.1195     189 -63.3580     190 -63.0499
     191 -63.0891     192 -64.2400     193 -64.2124     194 -64.3124     195 -64.2846
     196 -64.2162     197 -64.2165     198 -64.2585     199 -64.3155     200 -64.3050
     201 -64.3788     202 -64.1868     203 -64.2005     204 -64.3785     205 -64.2841
     206 -64.1942     207 -64.2072     208 -42.7161



 E-fermi :  -1.2795     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2506484738

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8235      1.00000
      2     -23.7551      1.00000
      3     -23.7161      1.00000
      4     -23.6943      1.00000
      5     -23.5980      1.00000
      6     -23.5873      1.00000
      7     -23.5522      1.00000
      8     -23.5479      1.00000
      9     -23.4717      1.00000
     10     -23.3779      1.00000
     11     -23.3375      1.00000
     12     -23.2859      1.00000
     13     -23.2732      1.00000
     14     -23.2560      1.00000
     15     -23.2435      1.00000
     16     -23.2229      1.00000
     17     -23.0501      1.00000
     18     -23.0287      1.00000
     19     -23.0174      1.00000
     20     -22.9955      1.00000
     21     -22.9908      1.00000
     22     -22.9808      1.00000
     23     -22.9636      1.00000
     24     -22.9560      1.00000
     25     -22.9525      1.00000
     26     -22.9437      1.00000
     27     -22.9284      1.00000
     28     -22.9243      1.00000
     29     -22.7048      1.00000
     30     -22.6212      1.00000
     31     -22.5764      1.00000
     32     -22.5470      1.00000
     33     -22.4497      1.00000
     34     -22.4008      1.00000
     35     -22.3735      1.00000
     36     -22.3442      1.00000
     37     -22.3384      1.00000
     38     -22.3364      1.00000
     39     -22.3170      1.00000
     40     -22.3104      1.00000
     41     -22.2960      1.00000
     42     -22.2879      1.00000
     43     -22.2722      1.00000
     44     -22.2579      1.00000
     45     -22.1426      1.00000
     46     -21.9802      1.00000
     47     -21.9423      1.00000
     48     -21.9043      1.00000
     49     -21.8630      1.00000
     50     -21.8574      1.00000
     51     -21.8556      1.00000
     52     -21.8383      1.00000
     53     -21.8225      1.00000
     54     -21.8182      1.00000
     55     -21.8178      1.00000
     56     -21.8146      1.00000
     57     -21.8096      1.00000
     58     -21.7958      1.00000
     59     -21.7936      1.00000
     60     -21.7895      1.00000
     61     -21.7870      1.00000
     62     -21.7736      1.00000
     63     -21.7635      1.00000
     64     -21.7547      1.00000
     65     -21.7452      1.00000
     66     -21.7433      1.00000
     67     -21.7333      1.00000
     68     -21.6006      1.00000
     69     -21.5834      1.00000
     70     -21.5233      1.00000
     71     -21.4964      1.00000
     72     -21.4809      1.00000
     73     -21.4515      1.00000
     74     -21.4378      1.00000
     75     -21.4099      1.00000
     76     -21.4050      1.00000
     77     -21.3846      1.00000
     78     -21.3745      1.00000
     79     -21.3620      1.00000
     80     -21.3550      1.00000
     81     -21.3243      1.00000
     82     -21.3171      1.00000
     83     -21.2848      1.00000
     84     -21.2836      1.00000
     85     -21.2784      1.00000
     86     -21.2631      1.00000
     87     -21.2405      1.00000
     88     -21.1528      1.00000
     89     -21.1427      1.00000
     90     -21.0867      1.00000
     91     -21.0784      1.00000
     92     -21.0658      1.00000
     93     -21.0508      1.00000
     94     -21.0423      1.00000
     95     -21.0310      1.00000
     96     -21.0116      1.00000
     97     -20.9994      1.00000
     98     -20.9881      1.00000
     99     -20.9810      1.00000
    100     -20.9740      1.00000
    101     -20.9690      1.00000
    102     -20.9606      1.00000
    103     -20.9542      1.00000
    104     -20.9506      1.00000
    105     -20.9334      1.00000
    106     -20.9102      1.00000
    107     -20.9091      1.00000
    108     -20.9038      1.00000
    109     -20.8921      1.00000
    110     -20.8872      1.00000
    111     -20.8786      1.00000
    112     -20.8743      1.00000
    113     -20.8687      1.00000
    114     -20.8672      1.00000
    115     -20.8300      1.00000
    116     -20.8173      1.00000
    117     -20.7337      1.00000
    118     -20.7275      1.00000
    119     -20.6900      1.00000
    120     -20.6775      1.00000
    121     -20.6516      1.00000
    122     -20.6462      1.00000
    123     -20.5454      1.00000
    124     -20.5425      1.00000
    125     -20.5154      1.00000
    126     -20.5056      1.00000
    127     -20.4791      1.00000
    128     -20.4714      1.00000
    129     -13.5585      1.00000
    130     -13.5576      1.00000
    131     -13.5503      1.00000
    132     -13.5424      1.00000
    133     -13.5314      1.00000
    134     -13.5305      1.00000
    135     -13.5235      1.00000
    136     -13.5216      1.00000
    137     -13.5131      1.00000
    138     -13.5015      1.00000
    139     -13.5005      1.00000
    140     -13.4953      1.00000
    141     -13.4895      1.00000
    142     -13.4850      1.00000
    143     -13.4816      1.00000
    144     -13.4759      1.00000
    145     -13.4719      1.00000
    146     -13.4603      1.00000
    147     -13.4571      1.00000
    148     -13.4546      1.00000
    149     -13.4521      1.00000
    150     -13.4466      1.00000
    151     -13.4361      1.00000
    152     -13.4294      1.00000
    153     -13.4275      1.00000
    154     -13.4267      1.00000
    155     -13.4253      1.00000
    156     -13.4161      1.00000
    157     -13.4091      1.00000
    158     -13.4038      1.00000
    159     -13.4002      1.00000
    160     -13.3923      1.00000
    161     -13.3889      1.00000
    162     -13.3835      1.00000
    163     -13.3803      1.00000
    164     -13.3786      1.00000
    165     -13.3768      1.00000
    166     -13.3718      1.00000
    167     -13.3703      1.00000
    168     -13.3677      1.00000
    169     -13.3567      1.00000
    170     -13.3518      1.00000
    171     -13.3446      1.00000
    172     -13.3377      1.00000
    173     -13.3300      1.00000
    174     -13.3169      1.00000
    175     -13.3033      1.00000
    176     -13.2949      1.00000
    177     -11.5779      1.00000
    178     -11.4715      1.00000
    179     -11.3957      1.00000
    180     -11.3706      1.00000
    181     -10.9647      1.00000
    182     -10.9557      1.00000
    183     -10.8618      1.00000
    184     -10.8410      1.00000
    185     -10.8216      1.00000
    186     -10.8061      1.00000
    187     -10.7503      1.00000
    188     -10.7194      1.00000
    189     -10.6771      1.00000
    190     -10.6051      1.00000
    191     -10.5681      1.00000
    192     -10.5216      1.00000
    193     -10.2159      1.00000
    194     -10.1565      1.00000
    195     -10.1272      1.00000
    196     -10.0983      1.00000
    197     -10.0412      1.00000
    198     -10.0024      1.00000
    199      -9.9674      1.00000
    200      -9.9633      1.00000
    201      -9.9323      1.00000
    202      -9.8327      1.00000
    203      -9.8040      1.00000
    204      -9.7727      1.00000
    205      -9.5536      1.00000
    206      -9.4801      1.00000
    207      -9.3181      1.00000
    208      -9.2658      1.00000
    209      -9.0685      1.00000
    210      -9.0476      1.00000
    211      -9.0307      1.00000
    212      -8.9373      1.00000
    213      -8.8924      1.00000
    214      -8.8450      1.00000
    215      -8.8331      1.00000
    216      -8.8081      1.00000
    217      -8.8068      1.00000
    218      -8.7810      1.00000
    219      -8.7605      1.00000
    220      -8.7442      1.00000
    221      -8.6414      1.00000
    222      -8.5759      1.00000
    223      -8.4730      1.00000
    224      -8.4018      1.00000
    225      -8.3556      1.00000
    226      -8.1997      1.00000
    227      -8.1865      1.00000
    228      -8.1467      1.00000
    229      -8.0608      1.00000
    230      -8.0404      1.00000
    231      -7.9915      1.00000
    232      -7.9843      1.00000
    233      -7.9712      1.00000
    234      -7.9470      1.00000
    235      -7.9113      1.00000
    236      -7.8990      1.00000
    237      -7.8884      1.00000
    238      -7.8603      1.00000
    239      -7.8375      1.00000
    240      -7.8182      1.00000
    241      -7.8056      1.00000
    242      -7.7857      1.00000
    243      -7.7712      1.00000
    244      -7.7157      1.00000
    245      -7.7141      1.00000
    246      -7.6898      1.00000
    247      -7.6625      1.00000
    248      -7.6379      1.00000
    249      -7.5906      1.00000
    250      -7.5547      1.00000
    251      -7.5390      1.00000
    252      -7.5258      1.00000
    253      -7.5167      1.00000
    254      -7.4681      1.00000
    255      -7.4452      1.00000
    256      -7.4046      1.00000
    257      -7.3983      1.00000
    258      -7.3921      1.00000
    259      -7.3404      1.00000
    260      -7.3332      1.00000
    261      -7.2826      1.00000
    262      -7.2058      1.00000
    263      -6.8917      1.00000
    264      -6.8545      1.00000
    265      -6.8361      1.00000
    266      -6.8030      1.00000
    267      -6.7749      1.00000
    268      -6.7719      1.00000
    269      -6.7419      1.00000
    270      -6.7368      1.00000
    271      -6.7014      1.00000
    272      -6.6960      1.00000
    273      -6.6750      1.00000
    274      -6.6515      1.00000
    275      -6.6397      1.00000
    276      -6.5974      1.00000
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    280      -6.5433      1.00000
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    283      -6.4645      1.00000
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    287      -6.3867      1.00000
    288      -6.3675      1.00000
    289      -6.3591      1.00000
    290      -6.3144      1.00000
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    293      -6.2480      1.00000
    294      -6.2202      1.00000
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    297      -6.1804      1.00000
    298      -6.1680      1.00000
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    300      -6.1262      1.00000
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    307      -5.9940      1.00000
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    315      -5.7326      1.00000
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    700      11.1748      0.00000
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    730      11.7469      0.00000
    731      11.8070      0.00000
    732      11.8110      0.00000
    733      11.8369      0.00000
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    735      11.8528      0.00000
    736      11.8531      0.00000
    737      11.8680      0.00000
    738      11.8732      0.00000
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    745      11.9921      0.00000
    746      12.0032      0.00000
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    750      12.0412      0.00000
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    767      12.3070      0.00000
    768      12.3968      0.00000
 Fermi energy:        -1.2795353996

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7877      1.00000
      2     -23.7522      1.00000
      3     -23.7177      1.00000
      4     -23.6887      1.00000
      5     -23.5914      1.00000
      6     -23.5857      1.00000
      7     -23.5519      1.00000
      8     -23.5438      1.00000
      9     -23.4214      1.00000
     10     -23.3863      1.00000
     11     -23.3422      1.00000
     12     -23.2827      1.00000
     13     -23.2665      1.00000
     14     -23.2523      1.00000
     15     -23.2395      1.00000
     16     -23.2191      1.00000
     17     -23.0405      1.00000
     18     -23.0223      1.00000
     19     -23.0101      1.00000
     20     -22.9992      1.00000
     21     -22.9919      1.00000
     22     -22.9761      1.00000
     23     -22.9574      1.00000
     24     -22.9552      1.00000
     25     -22.9504      1.00000
     26     -22.9402      1.00000
     27     -22.9258      1.00000
     28     -22.9189      1.00000
     29     -22.6403      1.00000
     30     -22.6172      1.00000
     31     -22.5768      1.00000
     32     -22.5417      1.00000
     33     -22.4319      1.00000
     34     -22.3858      1.00000
     35     -22.3632      1.00000
     36     -22.3411      1.00000
     37     -22.3340      1.00000
     38     -22.3318      1.00000
     39     -22.3124      1.00000
     40     -22.3090      1.00000
     41     -22.2980      1.00000
     42     -22.2859      1.00000
     43     -22.2719      1.00000
     44     -22.2491      1.00000
     45     -21.9714      1.00000
     46     -21.9493      1.00000
     47     -21.9107      1.00000
     48     -21.8644      1.00000
     49     -21.8629      1.00000
     50     -21.8528      1.00000
     51     -21.8408      1.00000
     52     -21.8226      1.00000
     53     -21.8186      1.00000
     54     -21.8164      1.00000
     55     -21.8157      1.00000
     56     -21.8099      1.00000
     57     -21.7955      1.00000
     58     -21.7934      1.00000
     59     -21.7893      1.00000
     60     -21.7866      1.00000
     61     -21.7723      1.00000
     62     -21.7567      1.00000
     63     -21.7452      1.00000
     64     -21.7432      1.00000
     65     -21.7397      1.00000
     66     -21.7334      1.00000
     67     -21.6124      1.00000
     68     -21.5758      1.00000
     69     -21.5431      1.00000
     70     -21.4907      1.00000
     71     -21.4698      1.00000
     72     -21.4464      1.00000
     73     -21.4263      1.00000
     74     -21.4087      1.00000
     75     -21.3827      1.00000
     76     -21.3686      1.00000
     77     -21.3634      1.00000
     78     -21.3281      1.00000
     79     -21.3189      1.00000
     80     -21.2836      1.00000
     81     -21.2808      1.00000
     82     -21.2705      1.00000
     83     -21.2495      1.00000
     84     -21.2280      1.00000
     85     -21.1734      1.00000
     86     -21.1662      1.00000
     87     -21.1440      1.00000
     88     -21.1271      1.00000
     89     -21.0973      1.00000
     90     -21.0758      1.00000
     91     -21.0678      1.00000
     92     -21.0606      1.00000
     93     -21.0459      1.00000
     94     -21.0408      1.00000
     95     -21.0112      1.00000
     96     -21.0004      1.00000
     97     -20.9977      1.00000
     98     -20.9817      1.00000
     99     -20.9765      1.00000
    100     -20.9720      1.00000
    101     -20.9689      1.00000
    102     -20.9584      1.00000
    103     -20.9503      1.00000
    104     -20.9461      1.00000
    105     -20.9169      1.00000
    106     -20.9099      1.00000
    107     -20.9086      1.00000
    108     -20.8970      1.00000
    109     -20.8905      1.00000
    110     -20.8804      1.00000
    111     -20.8740      1.00000
    112     -20.8686      1.00000
    113     -20.8672      1.00000
    114     -20.8351      1.00000
    115     -20.8297      1.00000
    116     -20.8171      1.00000
    117     -20.7333      1.00000
    118     -20.7275      1.00000
    119     -20.6890      1.00000
    120     -20.6775      1.00000
    121     -20.6515      1.00000
    122     -20.6462      1.00000
    123     -20.5451      1.00000
    124     -20.5424      1.00000
    125     -20.5144      1.00000
    126     -20.5057      1.00000
    127     -20.4791      1.00000
    128     -20.4714      1.00000
    129     -13.5588      1.00000
    130     -13.5577      1.00000
    131     -13.5503      1.00000
    132     -13.5424      1.00000
    133     -13.5316      1.00000
    134     -13.5305      1.00000
    135     -13.5236      1.00000
    136     -13.5217      1.00000
    137     -13.5131      1.00000
    138     -13.5012      1.00000
    139     -13.5006      1.00000
    140     -13.4954      1.00000
    141     -13.4896      1.00000
    142     -13.4853      1.00000
    143     -13.4816      1.00000
    144     -13.4761      1.00000
    145     -13.4714      1.00000
    146     -13.4603      1.00000
    147     -13.4571      1.00000
    148     -13.4546      1.00000
    149     -13.4521      1.00000
    150     -13.4466      1.00000
    151     -13.4361      1.00000
    152     -13.4294      1.00000
    153     -13.4275      1.00000
    154     -13.4263      1.00000
    155     -13.4252      1.00000
    156     -13.4161      1.00000
    157     -13.4091      1.00000
    158     -13.4038      1.00000
    159     -13.4002      1.00000
    160     -13.3923      1.00000
    161     -13.3889      1.00000
    162     -13.3833      1.00000
    163     -13.3803      1.00000
    164     -13.3786      1.00000
    165     -13.3768      1.00000
    166     -13.3718      1.00000
    167     -13.3703      1.00000
    168     -13.3677      1.00000
    169     -13.3567      1.00000
    170     -13.3517      1.00000
    171     -13.3446      1.00000
    172     -13.3377      1.00000
    173     -13.3300      1.00000
    174     -13.3169      1.00000
    175     -13.3033      1.00000
    176     -13.2949      1.00000
    177     -11.5711      1.00000
    178     -11.4589      1.00000
    179     -11.3789      1.00000
    180     -11.3419      1.00000
    181     -10.9589      1.00000
    182     -10.9413      1.00000
    183     -10.8312      1.00000
    184     -10.8166      1.00000
    185     -10.8095      1.00000
    186     -10.7744      1.00000
    187     -10.7120      1.00000
    188     -10.7004      1.00000
    189     -10.6555      1.00000
    190     -10.5923      1.00000
    191     -10.5481      1.00000
    192     -10.4917      1.00000
    193     -10.1682      1.00000
    194     -10.1203      1.00000
    195     -10.0971      1.00000
    196     -10.0542      1.00000
    197     -10.0342      1.00000
    198      -9.9958      1.00000
    199      -9.9516      1.00000
    200      -9.9066      1.00000
    201      -9.8358      1.00000
    202      -9.8134      1.00000
    203      -9.7727      1.00000
    204      -9.7666      1.00000
    205      -9.2581      1.00000
    206      -9.0583      1.00000
    207      -8.9929      1.00000
    208      -8.9592      1.00000
    209      -8.9162      1.00000
    210      -8.8866      1.00000
    211      -8.8269      1.00000
    212      -8.8217      1.00000
    213      -8.7943      1.00000
    214      -8.7810      1.00000
    215      -8.7631      1.00000
    216      -8.6655      1.00000
    217      -8.6168      1.00000
    218      -8.4770      1.00000
    219      -8.4161      1.00000
    220      -8.3729      1.00000
    221      -8.2186      1.00000
    222      -8.1891      1.00000
    223      -8.1350      1.00000
    224      -8.0810      1.00000
    225      -8.0396      1.00000
    226      -8.0067      1.00000
    227      -7.9873      1.00000
    228      -7.9697      1.00000
    229      -7.9619      1.00000
    230      -7.9115      1.00000
    231      -7.9015      1.00000
    232      -7.8868      1.00000
    233      -7.8577      1.00000
    234      -7.8372      1.00000
    235      -7.8189      1.00000
    236      -7.8104      1.00000
    237      -7.7857      1.00000
    238      -7.7744      1.00000
    239      -7.7213      1.00000
    240      -7.7120      1.00000
    241      -7.6912      1.00000
    242      -7.6841      1.00000
    243      -7.6308      1.00000
    244      -7.5883      1.00000
    245      -7.5582      1.00000
    246      -7.5491      1.00000
    247      -7.5259      1.00000
    248      -7.4994      1.00000
    249      -7.4718      1.00000
    250      -7.4543      1.00000
    251      -7.4042      1.00000
    252      -7.3992      1.00000
    253      -7.3591      1.00000
    254      -7.3508      1.00000
    255      -7.3255      1.00000
    256      -7.2672      1.00000
    257      -7.1277      1.00000
    258      -7.0068      1.00000
    259      -6.8720      1.00000
    260      -6.8465      1.00000
    261      -6.8050      1.00000
    262      -6.7898      1.00000
    263      -6.7798      1.00000
    264      -6.7687      1.00000
    265      -6.7591      1.00000
    266      -6.7390      1.00000
    267      -6.7198      1.00000
    268      -6.6966      1.00000
    269      -6.6798      1.00000
    270      -6.6624      1.00000
    271      -6.6509      1.00000
    272      -6.6208      1.00000
    273      -6.5921      1.00000
    274      -6.5798      1.00000
    275      -6.5513      1.00000
    276      -6.5442      1.00000
    277      -6.5423      1.00000
    278      -6.5042      1.00000
    279      -6.4904      1.00000
    280      -6.4663      1.00000
    281      -6.4459      1.00000
    282      -6.4225      1.00000
    283      -6.3965      1.00000
    284      -6.3882      1.00000
    285      -6.3718      1.00000
    286      -6.3649      1.00000
    287      -6.3571      1.00000
    288      -6.2985      1.00000
    289      -6.2766      1.00000
    290      -6.2492      1.00000
    291      -6.2283      1.00000
    292      -6.2164      1.00000
    293      -6.1977      1.00000
    294      -6.1625      1.00000
    295      -6.1486      1.00000
    296      -6.1400      1.00000
    297      -6.1250      1.00000
    298      -6.1113      1.00000
    299      -6.0670      1.00000
    300      -6.0537      1.00000
    301      -6.0336      1.00000
    302      -6.0268      1.00000
    303      -6.0156      1.00000
    304      -5.9810      1.00000
    305      -5.8947      1.00000
    306      -5.8813      1.00000
    307      -5.8569      1.00000
    308      -5.7792      1.00000
    309      -5.7686      1.00000
    310      -5.7534      1.00000
    311      -5.7350      1.00000
    312      -5.6988      1.00000
    313      -5.6721      1.00000
    314      -5.5592      1.00000
    315      -5.5101      1.00000
    316      -5.4896      1.00000
    317      -5.4519      1.00000
    318      -5.4108      1.00000
    319      -5.3939      1.00000
    320      -5.3697      1.00000
    321      -5.3600      1.00000
    322      -5.3473      1.00000
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    768      12.3949      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.750   0.048  -0.147  -0.762  -0.054   0.135  -0.017   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.589  -0.012  -0.054  -0.612   0.009  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.516   0.135   0.009  -0.543   0.042  -0.001  -0.019  -0.005  -0.013  -0.025   0.010
 -0.762  -0.054   0.135   0.784   0.061  -0.121   0.021   0.001  -0.009   0.005  -0.024   0.004  -0.005
 -0.054  -0.612   0.009   0.061   0.647  -0.004   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.009  -0.543  -0.121  -0.004   0.581  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.017  -0.073   0.042   0.021   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.003   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.003   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.690
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.703   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.714   5.778   6.955
--------------------------------------------------
tot        238.816 628.516   6.279 873.611



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.231   0.000   0.236
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.082   4.804

    FORLOC:  cpu time      0.0409: real time      0.0417
    FORHF :  cpu time    155.8200: real time    156.9451
    FORNL :  cpu time      0.6962: real time      0.7011
    STRESS:  cpu time      2.0885: real time      2.1014
    FORCOR:  cpu time      0.2111: real time      0.2126
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.51877-13337.06890-14531.77404   330.71758  -221.67694   893.76389
  Hartree  8697.45705  9747.80272  8667.21914   207.58627  -169.76289   709.78024
  E(xc)   -3261.07709 -3257.00974 -3259.93838    -0.99532    -0.05850     0.28361
  Local  -10022.36469-12230.63188 -9955.42798  -533.51562   396.05404 -1599.90169
  n-local  -530.43322  -581.81605  -550.47421    13.05189     0.08299    -3.23419
  augment   651.95137   657.57880   653.58223    -3.83763     0.21385    -0.84680
  Kinetic 19621.45898 19629.58932 19621.33626   -10.73602     7.37203    -1.48921
  Fock    -3082.93294 -3078.49365 -3082.23510     0.36492    -1.33740     0.93415
  -------------------------------------------------------------------------------------
  Total     -49.23892   -52.82900   -40.49171     2.63607    10.88718    -0.70999
  in kB     -26.02970   -27.92756   -21.40557     1.39353     5.75541    -0.37533
  external pressure =      -25.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.338E+01 -.131E+02 0.319E+02   -.375E+01 0.134E+02 -.313E+02   0.270E+00 -.182E+00 -.454E+00
   0.246E+01 -.588E+01 0.202E+02   -.281E+01 0.563E+01 -.197E+02   0.262E+00 0.183E+00 -.372E+00
   -.188E+01 0.946E+01 0.286E+02   0.192E+01 -.102E+02 -.282E+02   -.136E-01 0.541E+00 -.284E+00
   -.133E+01 -.101E+02 0.306E+02   0.837E+00 0.962E+01 -.301E+02   0.337E+00 0.327E+00 -.393E+00
   0.458E+01 -.659E+01 0.311E+02   -.486E+01 0.638E+01 -.305E+02   0.206E+00 0.156E+00 -.455E+00
   0.492E+01 0.186E+01 0.243E+02   -.522E+01 -.181E+01 -.238E+02   0.224E+00 -.164E-01 -.398E+00
   0.290E+01 -.487E+01 0.282E+02   -.341E+01 0.448E+01 -.276E+02   0.357E+00 0.278E+00 -.378E+00
   0.149E+02 -.144E+02 0.262E+02   -.147E+02 0.137E+02 -.257E+02   -.844E-01 0.544E+00 -.342E+00
   -.748E-01 0.207E+01 -.200E+02   0.315E+00 -.175E+01 0.196E+02   -.178E+00 -.241E+00 0.259E+00
   -.787E+00 0.836E+01 -.278E+02   0.105E+01 -.805E+01 0.273E+02   -.192E+00 -.227E+00 0.341E+00
   -.321E+01 0.739E+01 -.278E+02   0.351E+01 -.735E+01 0.271E+02   -.216E+00 -.416E-01 0.515E+00
   -.354E+01 0.517E+01 -.260E+02   0.386E+01 -.492E+01 0.254E+02   -.234E+00 -.186E+00 0.405E+00
   -.740E+01 0.222E+01 -.224E+02   0.778E+01 -.187E+01 0.220E+02   -.271E+00 -.258E+00 0.335E+00
   -.155E+02 0.153E+02 -.489E+02   0.157E+02 -.148E+02 0.486E+02   -.164E+00 -.335E+00 0.269E+00
   -.398E+01 0.777E+01 -.266E+02   0.432E+01 -.751E+01 0.261E+02   -.252E+00 -.193E+00 0.410E+00
   -.319E+01 -.908E+01 -.329E+02   0.358E+01 0.879E+01 0.322E+02   -.281E+00 0.191E+00 0.529E+00
   -.134E+02 -.486E+01 -.578E+01   0.125E+02 0.450E+01 0.491E+01   0.908E+00 0.397E+00 0.909E+00
   -.113E+02 -.761E+01 -.652E+01   0.106E+02 0.692E+01 0.566E+01   0.752E+00 0.753E+00 0.895E+00
   -.121E+02 -.727E+01 -.603E+01   0.113E+02 0.652E+01 0.525E+01   0.786E+00 0.809E+00 0.814E+00
   -.111E+02 -.784E+01 -.478E+01   0.106E+02 0.718E+01 0.408E+01   0.550E+00 0.717E+00 0.715E+00
   -.118E+02 -.568E+01 -.656E+01   0.117E+02 0.616E+01 0.627E+01   0.398E-01 -.482E+00 0.296E+00
   -.120E+02 -.612E+01 -.518E+01   0.113E+02 0.547E+01 0.440E+01   0.786E+00 0.701E+00 0.817E+00
   -.115E+02 -.675E+01 -.562E+01   0.108E+02 0.612E+01 0.490E+01   0.797E+00 0.689E+00 0.742E+00
   0.126E+02 0.806E+01 0.641E+01   -.118E+02 -.739E+01 -.559E+01   -.789E+00 -.727E+00 -.851E+00
   0.129E+02 0.536E+01 0.561E+01   -.121E+02 -.476E+01 -.481E+01   -.786E+00 -.652E+00 -.823E+00
   0.147E+02 0.708E+01 0.914E+01   -.141E+02 -.639E+01 -.886E+01   -.579E+00 -.753E+00 -.297E+00
   0.130E+02 0.861E+01 0.548E+01   -.123E+02 -.796E+01 -.461E+01   -.757E+00 -.711E+00 -.908E+00
   0.117E+02 0.704E+01 0.487E+01   -.109E+02 -.635E+01 -.413E+01   -.848E+00 -.756E+00 -.773E+00
   0.958E+01 0.211E+01 0.253E+01   -.881E+01 -.149E+01 -.170E+01   -.815E+00 -.685E+00 -.859E+00
   0.118E+02 0.702E+01 0.723E+01   -.109E+02 -.634E+01 -.640E+01   -.879E+00 -.736E+00 -.868E+00
   0.125E+02 0.118E+02 0.159E+01   -.117E+02 -.102E+02 -.172E+01   -.799E+00 -.164E+01 0.143E+00
   -.188E+02 -.128E+02 -.178E+02   0.210E+02 0.132E+02 0.173E+02   -.215E+01 -.390E+00 0.504E+00
   -.155E+02 -.174E+02 -.216E+02   0.176E+02 0.180E+02 0.210E+02   -.213E+01 -.569E+00 0.628E+00
   -.226E+02 -.117E+02 -.117E+02   0.250E+02 0.115E+02 0.110E+02   -.236E+01 0.157E+00 0.722E+00
   -.191E+02 -.576E+01 -.225E+02   0.210E+02 0.575E+01 0.221E+02   -.184E+01 -.395E-02 0.423E+00
   -.186E+02 -.103E+02 -.187E+02   0.207E+02 0.108E+02 0.180E+02   -.210E+01 -.508E+00 0.696E+00
   -.192E+02 -.141E+02 -.173E+02   0.215E+02 0.145E+02 0.168E+02   -.219E+01 -.389E+00 0.472E+00
   -.171E+02 -.118E+02 -.154E+02   0.192E+02 0.121E+02 0.151E+02   -.206E+01 -.277E+00 0.366E+00
   -.187E+02 -.105E+02 -.187E+02   0.210E+02 0.107E+02 0.181E+02   -.225E+01 -.139E+00 0.602E+00
   0.281E+02 0.112E+02 0.179E+02   -.310E+02 -.112E+02 -.174E+02   0.281E+01 -.155E-01 -.597E+00
   0.211E+02 0.116E+02 0.180E+02   -.228E+02 -.117E+02 -.176E+02   0.158E+01 0.114E+00 -.453E+00
   0.193E+02 0.132E+02 0.187E+02   -.215E+02 -.137E+02 -.181E+02   0.218E+01 0.441E+00 -.594E+00
   0.188E+02 0.123E+02 0.181E+02   -.208E+02 -.127E+02 -.177E+02   0.201E+01 0.396E+00 -.452E+00
   -.238E+00 0.999E+01 0.189E+02   -.136E+01 -.104E+02 -.182E+02   0.157E+01 0.399E+00 -.728E+00
   0.186E+02 0.117E+02 0.177E+02   -.213E+02 -.114E+02 -.168E+02   0.261E+01 -.236E+00 -.911E+00
   0.180E+02 0.104E+02 0.181E+02   -.200E+02 -.108E+02 -.175E+02   0.201E+01 0.320E+00 -.609E+00
   0.182E+02 0.109E+02 0.170E+02   -.205E+02 -.115E+02 -.164E+02   0.219E+01 0.561E+00 -.654E+00
   -.707E+01 0.598E+01 -.235E+02   0.956E+01 -.549E+01 0.206E+02   -.245E+01 -.493E+00 0.286E+01
   0.568E+01 0.514E+01 -.385E+02   -.365E+01 -.523E+01 0.368E+02   -.200E+01 0.884E-01 0.175E+01
   -.968E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.198E+02   -.228E+01 -.819E-01 0.262E+01
   -.920E+01 0.883E+01 -.268E+02   0.114E+02 -.887E+01 0.242E+02   -.219E+01 0.438E-01 0.260E+01
   -.963E+01 0.661E+01 -.251E+02   0.113E+02 -.648E+01 0.232E+02   -.163E+01 -.123E+00 0.186E+01
   -.128E+02 0.739E+01 -.288E+02   0.149E+02 -.714E+01 0.258E+02   -.210E+01 -.250E+00 0.289E+01
   -.662E+01 0.103E+02 -.251E+02   0.900E+01 -.102E+02 0.224E+02   -.234E+01 -.833E-01 0.266E+01
   -.770E+01 0.973E+01 -.250E+02   0.101E+02 -.960E+01 0.224E+02   -.232E+01 -.123E+00 0.258E+01
   0.130E+02 -.140E+02 0.260E+02   -.155E+02 0.140E+02 -.234E+02   0.240E+01 0.423E-01 -.257E+01
   0.915E+01 -.905E+01 0.234E+02   -.115E+02 0.906E+01 -.209E+02   0.226E+01 -.556E-02 -.246E+01
   0.997E+01 -.344E+01 0.257E+02   -.124E+02 0.268E+01 -.226E+02   0.245E+01 0.768E+00 -.304E+01
   0.616E+01 -.920E+01 0.272E+02   -.860E+01 0.886E+01 -.249E+02   0.241E+01 0.340E+00 -.223E+01
   0.182E+01 -.167E+02 0.246E+02   -.412E+01 0.167E+02 -.221E+02   0.226E+01 0.608E-01 -.253E+01
   0.713E+01 -.881E+01 0.232E+02   -.952E+01 0.888E+01 -.204E+02   0.235E+01 -.546E-01 -.271E+01
   0.656E+01 -.662E+01 0.251E+02   -.856E+01 0.638E+01 -.227E+02   0.196E+01 0.240E+00 -.230E+01
   0.782E+01 -.102E+02 0.279E+02   -.101E+02 0.930E+01 -.245E+02   0.225E+01 0.860E+00 -.335E+01
   0.207E+01 -.248E+02 0.582E+01   -.535E+01 0.232E+02 -.577E+01   0.321E+01 0.154E+01 -.526E-01
   0.738E+00 -.992E+01 -.159E+02   -.418E+01 0.798E+01 0.182E+02   0.339E+01 0.191E+01 -.226E+01
   0.733E+00 -.135E+02 -.113E+02   -.395E+01 0.116E+02 0.131E+02   0.315E+01 0.184E+01 -.180E+01
   0.141E+01 -.180E+02 -.133E+02   -.476E+01 0.159E+02 0.152E+02   0.330E+01 0.200E+01 -.192E+01
   0.484E+00 -.187E+02 -.117E+02   -.371E+01 0.167E+02 0.138E+02   0.317E+01 0.203E+01 -.198E+01
   0.156E+00 -.160E+02 -.143E+02   -.307E+01 0.143E+02 0.158E+02   0.287E+01 0.172E+01 -.146E+01
   0.596E+00 -.149E+02 -.113E+02   -.399E+01 0.129E+02 0.133E+02   0.335E+01 0.190E+01 -.203E+01
   0.907E+00 -.175E+02 -.122E+02   -.408E+01 0.156E+02 0.141E+02   0.312E+01 0.185E+01 -.192E+01
   0.811E+00 0.147E+02 0.141E+02   0.235E+01 -.128E+02 -.160E+02   -.310E+01 -.186E+01 0.181E+01
   -.855E+00 0.161E+02 0.112E+02   0.408E+01 -.141E+02 -.132E+02   -.318E+01 -.200E+01 0.190E+01
   0.134E+02 0.276E+02 0.214E+02   -.120E+02 -.264E+02 -.241E+02   -.140E+01 -.124E+01 0.268E+01
   -.893E+00 0.158E+02 0.125E+02   0.421E+01 -.141E+02 -.146E+02   -.327E+01 -.171E+01 0.202E+01
   -.267E+01 0.145E+02 0.133E+02   0.601E+01 -.125E+02 -.153E+02   -.328E+01 -.195E+01 0.196E+01
   -.191E+01 0.152E+02 0.770E+01   0.520E+01 -.133E+02 -.965E+01   -.323E+01 -.191E+01 0.192E+01
   -.443E+01 0.202E+02 0.152E+02   0.769E+01 -.182E+02 -.171E+02   -.322E+01 -.201E+01 0.187E+01
   0.375E+00 0.192E+02 0.127E+02   0.110E+01 -.177E+02 -.143E+02   -.146E+01 -.146E+01 0.165E+01
   0.682E+02 0.671E+02 -.188E+02   -.812E+02 -.807E+02 0.253E+02   0.105E+02 0.111E+02 -.530E+01
   0.665E+02 0.670E+02 -.204E+02   -.777E+02 -.806E+02 0.269E+02   0.910E+01 0.111E+02 -.528E+01
   0.647E+02 0.661E+02 -.191E+02   -.775E+02 -.790E+02 0.258E+02   0.103E+02 0.105E+02 -.538E+01
   0.643E+02 0.647E+02 -.197E+02   -.769E+02 -.773E+02 0.263E+02   0.102E+02 0.103E+02 -.533E+01
   -.295E+02 0.945E+02 -.388E+02   0.162E+02 -.108E+03 0.454E+02   0.109E+02 0.113E+02 -.537E+01
   0.620E+02 0.666E+02 -.198E+02   -.750E+02 -.801E+02 0.264E+02   0.105E+02 0.110E+02 -.534E+01
   0.637E+02 0.597E+02 -.220E+02   -.763E+02 -.723E+02 0.287E+02   0.103E+02 0.102E+02 -.546E+01
   0.638E+02 0.640E+02 -.217E+02   -.767E+02 -.768E+02 0.283E+02   0.104E+02 0.104E+02 -.533E+01
   -.652E+02 -.649E+02 0.187E+02   0.781E+02 0.778E+02 -.254E+02   -.104E+02 -.104E+02 0.538E+01
   -.643E+02 -.719E+02 0.153E+02   0.773E+02 0.840E+02 -.220E+02   -.105E+02 -.984E+01 0.538E+01
   -.685E+02 -.651E+02 0.228E+02   0.814E+02 0.780E+02 -.291E+02   -.104E+02 -.105E+02 0.510E+01
   -.675E+02 -.507E+02 0.107E+02   0.793E+02 0.628E+02 -.171E+02   -.956E+01 -.979E+01 0.521E+01
   -.632E+02 -.604E+02 0.210E+02   0.760E+02 0.731E+02 -.276E+02   -.103E+02 -.103E+02 0.535E+01
   -.632E+02 -.685E+02 0.227E+02   0.759E+02 0.817E+02 -.296E+02   -.102E+02 -.107E+02 0.561E+01
   -.588E+02 -.690E+02 0.261E+02   0.709E+02 0.823E+02 -.330E+02   -.982E+01 -.108E+02 0.561E+01
   -.625E+02 -.637E+02 0.187E+02   0.752E+02 0.768E+02 -.252E+02   -.103E+02 -.106E+02 0.527E+01
   -.313E+02 -.582E+02 -.787E+02   0.388E+02 0.674E+02 0.944E+02   -.608E+01 -.744E+01 -.127E+02
   -.161E+02 -.452E+02 -.105E+03   0.217E+02 0.530E+02 0.123E+03   -.455E+01 -.629E+01 -.143E+02
   -.331E+02 -.422E+02 -.822E+02   0.404E+02 0.502E+02 0.982E+02   -.590E+01 -.645E+01 -.130E+02
   -.306E+02 -.514E+02 -.895E+02   0.374E+02 0.595E+02 0.106E+03   -.558E+01 -.662E+01 -.133E+02
   -.313E+02 -.506E+02 -.882E+02   0.387E+02 0.582E+02 0.105E+03   -.599E+01 -.620E+01 -.134E+02
   -.346E+02 -.457E+02 -.926E+02   0.422E+02 0.542E+02 0.109E+03   -.615E+01 -.686E+01 -.130E+02
   -.286E+02 -.451E+02 -.859E+02   0.357E+02 0.530E+02 0.102E+03   -.573E+01 -.638E+01 -.130E+02
   -.303E+02 -.477E+02 -.851E+02   0.377E+02 0.556E+02 0.101E+03   -.599E+01 -.636E+01 -.128E+02
   0.342E+02 0.434E+02 0.902E+02   -.411E+02 -.514E+02 -.106E+03   0.562E+01 0.653E+01 0.132E+02
   0.319E+02 0.472E+02 0.840E+02   -.391E+02 -.550E+02 -.100E+03   0.587E+01 0.629E+01 0.131E+02
   0.412E+02 0.608E+02 0.901E+02   -.484E+02 -.703E+02 -.105E+03   0.579E+01 0.768E+01 0.121E+02
   0.325E+02 0.458E+02 0.886E+02   -.404E+02 -.536E+02 -.104E+03   0.636E+01 0.629E+01 0.129E+02
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 -----------------------------------------------------------------------------------------------
   0.184E+00 -.154E+01 0.151E+01   0.128E-12 0.497E-13 0.109E-11   0.303E+00 0.985E+00 -.107E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59913      2.70867      4.97930         0.002505      0.038067     -0.002548
      1.61094     -1.00067     11.88254        -0.003756      0.001383      0.005151
      1.84580     10.12159      4.95503         0.026393     -0.023452     -0.004585
     -0.21067      6.49112     11.87248        -0.030649     -0.013694      0.003278
     10.92752      2.64877      4.98721        -0.000341      0.002110      0.006164
      8.94882     -0.97329     11.85593         0.003989      0.021793     -0.006303
      9.10896     10.13428      4.98856        -0.021469     -0.012510      0.005436
      7.18659      6.47431     11.83924         0.042167     -0.028430      0.003609
     -0.06508      1.23038      1.91298        -0.002177     -0.004089      0.016684
     -2.03753     -2.43542      8.79646        -0.000296      0.002782      0.001380
     -1.87082      8.70947      1.87742         0.004050     -0.011128     -0.003347
     -3.84936      5.08665      8.78105         0.002220     -0.003406     -0.006108
      7.27037      1.22681      1.91752         0.005649      0.001791      0.005254
      5.29452     -2.40887      8.81286         0.003136      0.004810      0.017983
      5.46907      8.73506      1.89294         0.001355     -0.003833     -0.002921
      3.47949      5.03661      8.76770         0.008305     -0.034887     -0.007010
      1.85511     -5.25270     12.34111        -0.006569     -0.003747      0.004520
      2.03417      5.94865      5.46964        -0.001430      0.004898      0.000448
      0.05502      2.29453     12.33867         0.000686     -0.000071     -0.001414
     11.18853     -1.59468      5.45797        -0.001758     -0.000641     -0.000407
      9.20367     -5.20012     12.34902         0.004243      0.003865     -0.002361
      9.36150      5.93487      5.46129         0.004615      0.000951     -0.000313
      7.38095      2.28223     12.34219         0.000106      0.002029     -0.000628
     -0.29726      5.45164      1.41902        -0.001093     -0.000905     -0.001965
     -2.27967      1.81286      8.29809         0.002531     -0.001043      0.001134
     -2.12478     12.95865      1.38889        -0.001509     -0.001627     -0.006930
     -4.09181      9.29950      8.30083         0.000615      0.002514     -0.001968
      7.02025      5.44434      1.42716         0.001158     -0.000541      0.001709
      5.04271      1.78515      8.30410        -0.000612     -0.002226     -0.000514
      5.22681     12.96450      1.41927        -0.004274     -0.000216     -0.002456
      3.23659      9.35751      8.26570         0.003317      0.005417      0.001707
      3.82937      5.40338      1.16916        -0.001393     -0.000753      0.009555
      1.84078      1.76460      8.06306        -0.001563     -0.004165     -0.005152
      2.03108     12.90070      1.17073        -0.007637      0.003365     -0.002047
      0.02923      9.28703      8.03606         0.007345     -0.008050      0.002631
     11.15791      5.39642      1.17118         0.016934      0.002977     -0.004579
      9.18533      1.74621      8.06234         0.001762      0.012705      0.006643
      9.34627     12.91537      1.16440         0.014157     -0.002377     -0.009898
      7.36901      9.24395      8.06014         0.008746      0.002284     -0.000532
     -0.28653     -1.50865      5.71892         0.000240      0.005627     -0.001326
     -2.26909     -5.16881     12.56599        -0.004293     -0.015428      0.004931
     -2.09678      5.98598      5.70508         0.005222      0.008874     -0.004610
     -4.07413      2.33821     12.58297        -0.009823     -0.001227     -0.006043
      7.11604     -1.53095      5.71389        -0.004933      0.005164      0.001898
      5.03468     -5.17133     12.60048        -0.013592     -0.003327      0.005981
      5.22837      5.98544      5.71351        -0.010597     -0.002663     -0.000502
      3.24859      2.33895     12.58304         0.001654      0.003640     -0.002611
      3.77404      2.43198      1.05435         0.002791     -0.011155     -0.000650
      1.74637     -1.22037      8.03060        -0.001323     -0.003341     -0.001842
      1.97551      9.92635      1.07420        -0.006298      0.000474      0.004768
     -0.01845      6.29860      7.95572         0.008143      0.003739     -0.003478
     11.09691      2.40181      1.08322         0.014913      0.002037     -0.014533
      9.16983     -1.23296      7.96640         0.001151      0.001002     -0.004781
      9.30196      9.92681      1.07470         0.011516      0.000705     -0.006860
      7.31470      6.26809      7.95627         0.007075      0.008587      0.003731
     -0.23104      1.46775      5.80823        -0.001091      0.002569      0.005583
     -2.22368     -2.18653     12.67741        -0.014664     -0.001384      0.011081
     -2.05298      8.96440      5.80353         0.011656      0.012129      0.008405
     -4.02388      5.31579     12.67882        -0.004432      0.001959      0.006061
      7.08939      1.45183      5.81643         0.001076     -0.005889     -0.004230
      5.09950     -2.19435     12.69109         0.000338      0.002601      0.003552
      5.29493      8.96957      5.79856        -0.010200     -0.000424      0.010342
      3.29458      5.31620     12.68359         0.000060      0.005848      0.001651
      3.62380     -0.19352      2.67149        -0.011163     -0.009191     -0.002512
      1.63299     -3.85240      9.63374        -0.000703     -0.005568     -0.002901
      1.83207      7.31990      2.74330        -0.009248     -0.004622      0.004741
     -0.15266      3.69349      9.62374         0.002331     -0.002237     -0.006678
     10.95693     -0.20596      2.74619        -0.003322     -0.001738     -0.004084
      8.98229     -3.84571      9.60661         0.003236      0.003840      0.001661
      9.15616      7.31556      2.74364         0.010142     -0.002245      0.004029
      7.17370      3.65775      9.62557        -0.002594     -0.003389      0.003799
     -0.09188      4.07245      4.13726         0.005370      0.005911     -0.004078
     -2.07552      0.42418     11.01154        -0.004448     -0.001309     -0.003686
     -1.95494     11.56385      4.10808        -0.000769      0.002427     -0.004733
     -3.87908      7.92590     11.01395        -0.000700     -0.002879     -0.007680
      7.22585      4.06254      4.14504         0.006907     -0.003040      0.003822
      5.24791      0.41301     11.02220         0.005291      0.000048     -0.006306
      5.48345     11.57372      4.12482        -0.010700      0.001774      0.002511
      3.40381      7.93080     11.02708        -0.000485      0.003651      0.002591
     -1.79835     -1.97785      5.84240        -0.008001      0.002477      0.002057
     -3.79751     -5.62213     12.70193         0.006586      0.004486     -0.001247
     -3.62183      5.54324      5.84231         0.002276      0.005920     -0.000743
     -5.60084      1.89645     12.72061         0.004677      0.000871     -0.001598
      5.59890     -2.02595      5.87129        -0.001544      0.006779      0.002844
      3.52073     -5.64016     12.72940         0.000071      0.007378      0.007380
      3.69952      5.54780      5.85551         0.012896     -0.000409     -0.003997
      1.72227      1.90066     12.71896         0.001806     -0.001203      0.000377
      5.35610      5.84199      1.03489        -0.004933     -0.005759      0.002125
      3.37441      2.17702      7.92573         0.006746      0.005317     -0.000891
      3.55499     13.34629      1.04577         0.000436     -0.001344     -0.002135
      1.56561      9.70789      7.90624         0.008949      0.000231      0.008705
     12.68450      5.83805      1.03545        -0.009872      0.003247     -0.005641
     10.70461      2.20698      7.91213        -0.008022     -0.001718      0.001502
     10.86951     13.36689      1.01397        -0.013105     -0.001237     -0.005726
      8.89214      9.69169      7.92653        -0.008295     -0.002989     -0.000546
      3.89191      1.36707      2.28345        -0.009628      0.003097      0.005340
      1.83706     -2.26223      9.26311        -0.002377     -0.001832      0.004135
      2.09860      8.88539      2.31498         0.003540      0.000423     -0.006507
      0.10099      5.26623      9.20561         0.004187     -0.008242     -0.000637
     11.22483      1.36197      2.31934        -0.002840     -0.006351      0.005075
      9.27823     -2.28722      9.20042         0.006842      0.010710      0.000772
      9.41929      8.88280      2.31379         0.001251     -0.003465      0.000347
      7.44101      5.22144      9.19211        -0.000409      0.005294     -0.004747
     -0.34606      2.50449      4.56446        -0.001978      0.007166      0.000862
     -2.34347     -1.14184     11.44074         0.004181     -0.002030      0.001589
     -2.19207     10.01333      4.55909         0.008270      0.012650     -0.000210
     -4.16141      6.36663     11.44977         0.003253     -0.003151     -0.008916
      6.96416      2.49602      4.57871         0.001999      0.006272     -0.004332
      4.97511     -1.15154     11.45299        -0.002266      0.002428     -0.000500
      5.18879     10.01557      4.56091        -0.000470     -0.000841     -0.002847
      3.18260      6.37379     11.43867        -0.004433      0.004580     -0.000140
      5.03775      2.33911      0.10601        -0.008399     -0.009450      0.009277
      3.05285     -1.33432      7.11613        -0.000225     -0.012374      0.001164
      3.23523      9.86146      0.11277         0.002100     -0.001593     -0.003803
      1.24952      6.22283      7.00252         0.000214      0.002797      0.008268
     12.34850      2.28994      0.10146        -0.015956     -0.009455      0.005636
     10.41861     -1.33151      6.99636        -0.007477      0.008132      0.000465
     10.56351      9.84487      0.11586        -0.005196      0.000350      0.006281
      8.56957      6.20045      6.98969        -0.006383     -0.001467      0.005439
     -1.48963      1.54500      6.76830         0.001975      0.003138      0.001367
     -3.48268     -2.11692     13.64271         0.008326     -0.006515     -0.015831
     -3.30811      9.04350      6.76585         0.004392      0.012951     -0.000351
     -5.28791      5.38497     13.63639        -0.000568      0.001010     -0.012469
      5.82035      1.51208      6.76840        -0.003429     -0.002313     -0.002677
      3.84645     -2.12645     13.65894        -0.001506      0.003500     -0.001929
      4.02613      9.06477      6.75273         0.005865     -0.003086     -0.006763
      2.03234      5.41601     13.63408        -0.002335     -0.003092      0.000772
      4.85860     -1.08363      2.12236        -0.004673     -0.002960     -0.006478
      2.87906     -4.67242      8.96766        -0.005811      0.005771      0.011736
      3.05692      6.44772      2.11709         0.009020     -0.013776      0.000120
      1.08522      2.84198      8.98654         0.002375     -0.004971      0.004449
     12.18289     -1.07396      2.11429        -0.005985      0.004429      0.007371
     10.19399     -4.74887      9.01067        -0.007393      0.005500     -0.001844
     10.38356      6.44023      2.11828        -0.002597     -0.001965      0.004544
      8.40214      2.77998      9.01352         0.007246     -0.004034     -0.003383
     -1.32424      4.93759      4.75993        -0.002411      0.012678     -0.005751
     -3.30655      1.29030     11.63571         0.001330     -0.001532     -0.000558
     -3.09767     12.48692      4.77401        -0.002485      0.005589     -0.004274
     -5.10169      8.81670     11.62485        -0.001958     -0.003463      0.003701
      5.99453      4.93108      4.77012         0.000505     -0.003301     -0.002718
      4.02224      1.29309     11.63709        -0.003483      0.004251     -0.001878
      4.28299     12.47838      4.75362        -0.002123     -0.011715     -0.003949
      2.21164      8.81347     11.64887        -0.011478     -0.000658      0.007359
      3.69078     -0.20483      4.29671        -0.004792     -0.004771      0.001556
      1.73953     -3.92500     11.22513        -0.005175      0.000334      0.007406
      1.92009      7.27793      4.34277         0.000197      0.003400     -0.003167
     -0.06183      3.63348     11.22110         0.003264     -0.003154      0.005040
     11.04637     -0.25980      4.34252        -0.003799      0.001094     -0.000901
      9.03371     -3.90968     11.20894         0.003613      0.006073     -0.007059
      9.24521      7.27008      4.34167        -0.000544      0.000301     -0.003267
      7.25183      3.61842     11.22473        -0.000905      0.001724     -0.003622
     -0.17443      4.11578      2.53794         0.002678     -0.000173     -0.000946
     -2.15676      0.47533      9.41357        -0.000199     -0.001789      0.006337
     -2.02010     11.63082      2.52019        -0.007654     -0.003525     -0.002360
     -3.95829      7.96485      9.41632         0.000202      0.000163     -0.000699
      7.13450      4.10758      2.54664         0.001166      0.000470     -0.004184
      5.16620      0.45149      9.42276        -0.000999     -0.003548      0.000490
      5.38357     11.62519      2.52856        -0.006199      0.000299     -0.000376
      3.39580      8.02982      9.42788         0.014289      0.016396      0.010045
      3.66937      3.89240      1.75379         0.000892      0.002964      0.008136
      1.65207      0.26537      8.67261         0.005235     -0.000356     -0.006119
      1.86066     11.39951      1.76383        -0.000855     -0.009961     -0.002533
     -0.13470      7.78164      8.62456         0.003828     -0.005365      0.006031
     11.01165      3.87987      1.74644         0.007388     -0.003631     -0.008500
      9.06211      0.23508      8.65218        -0.002983      0.001953      0.002786
      9.19908     11.40704      1.74676        -0.001820     -0.000454     -0.000924
      7.20319      7.73860      8.64964        -0.002355     -0.008791     -0.001841
     -0.12026     -0.00815      5.12611        -0.004439      0.004676      0.000502
     -2.12515     -3.65939     11.98527         0.006697      0.000001     -0.003081
     -1.93592      7.49699      5.11838         0.004627      0.007079      0.004101
     -3.90873      3.84621     11.99659         0.002271     -0.007704     -0.002850
      7.20242     -0.02151      5.12703         0.005664      0.002563     -0.002573
      5.20315     -3.67213     12.00756        -0.000858      0.002393      0.004797
      5.38759      7.49346      5.12661         0.002596     -0.003196     -0.004046
      3.40419      3.85137     11.99494        -0.002054     -0.002610     -0.000337
      1.31241      4.54179      4.73313        -0.001883      0.004789     -0.002130
     -0.66960      0.88872     11.60463         0.004227      0.002022      0.004764
     -0.49735     11.99165      4.68508        -0.002231      0.007124     -0.010843
     -2.47015      8.37584     11.61230         0.000196     -0.001127     -0.000784
      8.63505      4.52808      4.72869        -0.001895     -0.001810     -0.001227
      6.65816      0.87295     11.60921        -0.004461      0.000293     -0.003409
      6.89604     12.02045      4.71586        -0.002902     -0.001230      0.002533
      4.84223      8.41173     11.58966        -0.009485      0.004366      0.008403
      2.21314     -0.67457      2.12582         0.002344      0.000080     -0.003413
      0.23589     -4.33276      9.03603         0.003622      0.003930      0.005408
      0.42188      6.85765      2.15746         0.005745      0.000749     -0.000417
     -1.55533      3.22059      9.03123         0.004470     -0.000484      0.002844
      9.54780     -0.66256      2.15334         0.003154      0.001198      0.000966
      7.56601     -4.29025      9.01670         0.001455      0.017885     -0.010740
      7.74688      6.85089      2.15908        -0.003241     -0.003095     -0.002585
      5.76622      3.19479      9.03216         0.001748     -0.002143     -0.001095
      1.17077      1.76589      6.57827         0.002942      0.006436      0.000875
     -0.82355     -1.88491     13.44775         0.001901     -0.002892      0.009013
     -0.65106      9.30882      6.55426         0.005953      0.001656      0.005199
     -2.62965      5.63531     13.45563        -0.001188     -0.004326     -0.005952
      8.48573      1.75376      6.58998        -0.000550      0.003093      0.001593
      6.50490     -1.89134     13.45103        -0.006244      0.005196     -0.007281
      6.68498      9.27214      6.58293        -0.002168     -0.002530     -0.006462
      4.69126      5.64703     13.44243        -0.005545      0.001935      0.000724
      2.37521      2.11452      0.29035        -0.000859     -0.001461      0.002317
      0.39173     -1.53383      7.19833        -0.001576      0.000601     -0.001367
      0.57608      9.61904      0.30558         0.004238     -0.003798      0.004813
     -1.41036      5.97528      7.18249         0.001014      0.000786     -0.003833
      9.70092      2.09310      0.31119        -0.011312     -0.000117      0.004039
      7.77489     -1.54196      7.19599         0.002221      0.001806      0.003432
      7.90218      9.62604      0.30280        -0.000593     -0.002288     -0.001737
      5.91070      5.96380      7.19298        -0.002729     -0.002563     -0.002924
      3.85273     -1.58000      5.49148         0.000196     -0.001566      0.000080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000231      0.028500     -0.016699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18637472 eV

  energy  without entropy=    -2095.15816525  energy(sigma->0) =    -2095.17226998

 d Force = 0.4039626E-03[ 0.253E-03, 0.555E-03]  d Energy = 0.4050951E-03-0.113E-05
 d Force = 0.1658753E+00[ 0.165E+00, 0.167E+00]  d Ewald  = 0.1658750E+00 0.336E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9336: real time      2.9494


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.125E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6433
 eigenvalue spectrum of G is  4.6168  0.1828  0.1303


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0755
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7301: real time      0.7343
    POTLOK:  cpu time      2.9329: real time      2.9487
    EDDIAG:  cpu time     82.7500: real time     83.3184
    CHARGE:  cpu time      0.2524: real time      0.2540
 writing wavefunctions
     LOOP+:  cpu time   1860.9350: real time   1886.8049


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2464
    SETDIJ:  cpu time      2.6911: real time      2.7053
    TRIAL :  cpu time     85.5851: real time     86.1501
    CORREC:  cpu time     86.3491: real time     86.8941
    CHARGE:  cpu time      0.2535: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    175.1381: real time    176.2665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4131832E-02  (-0.3646825E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849512 magnetization       3.5733539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.58460721
  -exchange      EXHF   =      4799.96078161
  -V(xc)+E(xc)   XCENC  =      1967.00286181
  PAW double counting   =    318887.94369319  -318010.42305746
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.34570520
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18224205 eV

  energy without entropy =    -2095.15403257  energy(sigma->0) =    -2095.16813731
  exchange ACFDT corr.  =        -0.61583616  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2446
    SETDIJ:  cpu time      2.6946: real time      2.7070
    TRIAL :  cpu time     85.6095: real time     86.1421
    CORREC:  cpu time     86.3535: real time     86.9458
    CHARGE:  cpu time      0.2589: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    175.1711: real time    176.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3654148E-02  (-0.7842730E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848614 magnetization       3.5733350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.71650432
  -exchange      EXHF   =      4799.96265179
  -V(xc)+E(xc)   XCENC  =      1967.00416335
  PAW double counting   =    318894.08278299  -318016.56300063
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21978061
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18589620 eV

  energy without entropy =    -2095.15768672  energy(sigma->0) =    -2095.17179146
  exchange ACFDT corr.  =        -0.61601532  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2459
    SETDIJ:  cpu time      2.7044: real time      2.7166
    TRIAL :  cpu time     85.3437: real time     85.9296
    CORREC:  cpu time    120.1854: real time    121.0585
    CHARGE:  cpu time      0.2640: real time      0.2655
    --------------------------------------------
      LOOP:  cpu time    208.7429: real time    210.2302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7842704E-03  (-0.1193356E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849365 magnetization       3.5733174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.71073552
  -exchange      EXHF   =      4799.96161382
  -V(xc)+E(xc)   XCENC  =      1967.00333685
  PAW double counting   =    318894.11471376  -318016.59380583
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22559477
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18668047 eV

  energy without entropy =    -2095.15847099  energy(sigma->0) =    -2095.17257573
  exchange ACFDT corr.  =        -0.61597669  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2473: real time      0.2487
    SETDIJ:  cpu time      2.6940: real time      2.7045
    TRIAL :  cpu time     85.2793: real time     85.7269
    CORREC:  cpu time     87.7996: real time     88.2586
    CHARGE:  cpu time      0.2563: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    176.2775: real time    177.2099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193102E-03  (-0.2765415E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849698 magnetization       3.5733158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.70760399
  -exchange      EXHF   =      4799.96247431
  -V(xc)+E(xc)   XCENC  =      1967.00354357
  PAW double counting   =    318894.05232669  -318016.53098561
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23034596
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18679978 eV

  energy without entropy =    -2095.15859030  energy(sigma->0) =    -2095.17269504
  exchange ACFDT corr.  =        -0.61595288  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2475
    SETDIJ:  cpu time      2.6864: real time      2.6973
    TRIAL :  cpu time     85.5091: real time     85.9811
    CORREC:  cpu time     86.4429: real time     86.8952
    CHARGE:  cpu time      0.2609: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time    175.1467: real time    176.0963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764528E-04  (-0.7001917E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849843 magnetization       3.5733168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.70799631
  -exchange      EXHF   =      4799.96296792
  -V(xc)+E(xc)   XCENC  =      1967.00368647
  PAW double counting   =    318895.29130935  -318017.76981152
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23077456
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18682743 eV

  energy without entropy =    -2095.15861795  energy(sigma->0) =    -2095.17272269
  exchange ACFDT corr.  =        -0.61594743  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.6913: real time      2.7023
    TRIAL :  cpu time     85.4942: real time     85.9427
    CORREC:  cpu time     86.6020: real time     87.0568
    CHARGE:  cpu time      0.2563: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    175.3012: real time    176.2213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6991476E-05  (-0.2344164E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849868 magnetization       3.5733152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.70823542
  -exchange      EXHF   =      4799.96310996
  -V(xc)+E(xc)   XCENC  =      1967.00371901
  PAW double counting   =    318896.44734670  -318018.92583082
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23073506
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18683442 eV

  energy without entropy =    -2095.15862494  energy(sigma->0) =    -2095.17272968
  exchange ACFDT corr.  =        -0.61594254  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2475: real time      0.2486
    SETDIJ:  cpu time      2.6981: real time      2.7073
    TRIAL :  cpu time     85.6050: real time     86.0356
    CORREC:  cpu time     86.6147: real time     87.0738
    CHARGE:  cpu time      0.2576: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    175.4345: real time    176.3383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2338301E-05  (-0.9691708E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849832 magnetization       3.5733127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.70765666
  -exchange      EXHF   =      4799.96306462
  -V(xc)+E(xc)   XCENC  =      1967.00367861
  PAW double counting   =    318897.05055503  -318019.52904287
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23122670
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18683676 eV

  energy without entropy =    -2095.15862728  energy(sigma->0) =    -2095.17273202
  exchange ACFDT corr.  =        -0.61593771  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2465
    SETDIJ:  cpu time      2.6977: real time      2.7090
    TRIAL :  cpu time     85.6472: real time     86.0971
    CORREC:  cpu time     86.5717: real time     87.0340
    EDDIAG:  cpu time     83.9676: real time     84.4142
    CHARGE:  cpu time      0.2931: real time      0.2945
    --------------------------------------------
      LOOP:  cpu time    259.4235: real time    260.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9685091E-06  (-0.4649663E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849838 magnetization       3.5733108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.48571840
  -Hartree energ DENC   =    -27112.70706089
  -exchange      EXHF   =      4799.96298987
  -V(xc)+E(xc)   XCENC  =      1967.00364105
  PAW double counting   =    318897.11289154  -318019.59135329
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23176657
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18683772 eV

  energy without entropy =    -2095.15862825  energy(sigma->0) =    -2095.17273298
  exchange ACFDT corr.  =        -0.61593487  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9471


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2726       2  -5.0948       3  -5.2828       4  -5.1723       5  -5.1253
       6  -5.1734       7  -5.1367       8  -5.2774       9  -5.2544      10  -5.1536
      11  -5.1702      12  -5.0911      13  -5.1988      14  -5.2178      15  -5.1083
      16  -5.2701      17 -70.7268      18 -70.7486      19 -70.6961      20 -70.7313
      21 -71.2120      22 -70.6892      23 -70.7013      24 -70.7352      25 -70.6909
      26 -70.8859      27 -70.7367      28 -70.7002      29 -70.7336      30 -70.7830
      31 -71.0852      32 -81.9766      33 -82.0283      34 -82.0826      35 -82.1011
      36 -82.0045      37 -81.9641      38 -82.0311      39 -82.0174      40 -82.0986
      41 -82.0831      42 -81.9710      43 -81.9440      44 -82.0720      45 -82.1578
      46 -81.9847      47 -81.9797      48 -82.0622      49 -82.1392      50 -81.9639
      51 -81.9928      52 -82.1451      53 -81.9958      54 -81.9554      55 -81.9579
      56 -81.9809      57 -81.9772      58 -82.0943      59 -82.0051      60 -81.9985
      61 -81.9856      62 -82.0396      63 -82.1323      64 -82.0259      65 -81.6595
      66 -81.6273      67 -81.6189      68 -81.6603      69 -81.8267      70 -81.6041
      71 -81.6140      72 -81.6280      73 -81.5722      74 -82.0686      75 -81.6522
      76 -81.6126      77 -81.6198      78 -81.6623      79 -82.2931      80 -63.4596
      81 -63.6370      82 -63.3742      83 -63.3836      84 -63.8276      85 -63.5240
      86 -63.4283      87 -63.3784      88 -63.3897      89 -63.4430      90 -63.4785
      91 -63.6116      92 -63.4218      93 -63.3746      94 -63.4996      95 -63.4266
      96 -64.5151      97 -64.3323      98 -64.2385      99 -64.2354     100 -64.3133
     101 -64.3617     102 -64.2136     103 -64.2300     104 -64.2407     105 -64.2069
     106 -64.5701     107 -64.2640     108 -64.2383     109 -64.2437     110 -64.2896
     111 -64.6729     112 -63.3847     113 -63.8775     114 -63.2951     115 -63.3477
     116 -63.7272     117 -63.3462     118 -63.2913     119 -63.2933     120 -63.3076
     121 -63.3317     122 -63.3812     123 -63.4027     124 -63.3475     125 -63.3058
     126 -63.4835     127 -63.4117     128 -64.3903     129 -64.2039     130 -64.1194
     131 -64.1477     132 -64.1621     133 -64.2401     134 -64.1217     135 -64.1024
     136 -64.1109     137 -64.0748     138 -64.4381     139 -64.1849     140 -64.1201
     141 -64.1150     142 -64.2089     143 -64.5783     144 -64.3056     145 -63.1047
     146 -63.1111     147 -63.0791     148 -63.1150     149 -63.4598     150 -63.0583
     151 -63.0842     152 -63.1060     153 -63.0415     154 -63.4114     155 -63.1033
     156 -63.0729     157 -63.0965     158 -63.1285     159 -64.1169     160 -64.1770
     161 -64.2647     162 -64.1761     163 -64.1819     164 -64.2245     165 -64.1422
     166 -64.1410     167 -64.1519     168 -64.2019     169 -64.1706     170 -64.1632
     171 -64.1191     172 -64.2157     173 -64.2210     174 -64.1496     175 -64.1990
     176 -63.0990     177 -63.0312     178 -64.3687     179 -63.1222     180 -63.0553
     181 -63.0704     182 -63.1129     183 -64.5898     184 -63.4010     185 -63.1103
     186 -63.0864     187 -63.0555     188 -63.1181     189 -63.3587     190 -63.0464
     191 -63.0887     192 -64.2418     193 -64.2085     194 -64.3150     195 -64.2860
     196 -64.2152     197 -64.2154     198 -64.2576     199 -64.3153     200 -64.3047
     201 -64.3795     202 -64.1867     203 -64.2013     204 -64.3760     205 -64.2837
     206 -64.1920     207 -64.2049     208 -42.7175



 E-fermi :  -1.2799     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.2516676004

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8226      1.00000
      2     -23.7559      1.00000
      3     -23.7156      1.00000
      4     -23.6938      1.00000
      5     -23.5968      1.00000
      6     -23.5885      1.00000
      7     -23.5516      1.00000
      8     -23.5472      1.00000
      9     -23.4710      1.00000
     10     -23.3786      1.00000
     11     -23.3372      1.00000
     12     -23.2854      1.00000
     13     -23.2732      1.00000
     14     -23.2548      1.00000
     15     -23.2430      1.00000
     16     -23.2226      1.00000
     17     -23.0494      1.00000
     18     -23.0288      1.00000
     19     -23.0164      1.00000
     20     -22.9958      1.00000
     21     -22.9912      1.00000
     22     -22.9802      1.00000
     23     -22.9643      1.00000
     24     -22.9553      1.00000
     25     -22.9516      1.00000
     26     -22.9428      1.00000
     27     -22.9278      1.00000
     28     -22.9236      1.00000
     29     -22.7038      1.00000
     30     -22.6218      1.00000
     31     -22.5765      1.00000
     32     -22.5463      1.00000
     33     -22.4493      1.00000
     34     -22.4007      1.00000
     35     -22.3729      1.00000
     36     -22.3438      1.00000
     37     -22.3387      1.00000
     38     -22.3358      1.00000
     39     -22.3159      1.00000
     40     -22.3110      1.00000
     41     -22.2964      1.00000
     42     -22.2872      1.00000
     43     -22.2716      1.00000
     44     -22.2573      1.00000
     45     -22.1431      1.00000
     46     -21.9786      1.00000
     47     -21.9431      1.00000
     48     -21.9046      1.00000
     49     -21.8640      1.00000
     50     -21.8556      1.00000
     51     -21.8552      1.00000
     52     -21.8393      1.00000
     53     -21.8226      1.00000
     54     -21.8172      1.00000
     55     -21.8163      1.00000
     56     -21.8142      1.00000
     57     -21.8103      1.00000
     58     -21.7954      1.00000
     59     -21.7924      1.00000
     60     -21.7882      1.00000
     61     -21.7861      1.00000
     62     -21.7731      1.00000
     63     -21.7643      1.00000
     64     -21.7554      1.00000
     65     -21.7438      1.00000
     66     -21.7418      1.00000
     67     -21.7322      1.00000
     68     -21.6017      1.00000
     69     -21.5846      1.00000
     70     -21.5248      1.00000
     71     -21.4965      1.00000
     72     -21.4820      1.00000
     73     -21.4524      1.00000
     74     -21.4391      1.00000
     75     -21.4105      1.00000
     76     -21.4057      1.00000
     77     -21.3850      1.00000
     78     -21.3749      1.00000
     79     -21.3619      1.00000
     80     -21.3555      1.00000
     81     -21.3255      1.00000
     82     -21.3184      1.00000
     83     -21.2859      1.00000
     84     -21.2842      1.00000
     85     -21.2784      1.00000
     86     -21.2629      1.00000
     87     -21.2420      1.00000
     88     -21.1548      1.00000
     89     -21.1443      1.00000
     90     -21.0874      1.00000
     91     -21.0790      1.00000
     92     -21.0670      1.00000
     93     -21.0509      1.00000
     94     -21.0433      1.00000
     95     -21.0305      1.00000
     96     -21.0123      1.00000
     97     -21.0002      1.00000
     98     -20.9881      1.00000
     99     -20.9824      1.00000
    100     -20.9742      1.00000
    101     -20.9695      1.00000
    102     -20.9619      1.00000
    103     -20.9552      1.00000
    104     -20.9506      1.00000
    105     -20.9330      1.00000
    106     -20.9111      1.00000
    107     -20.9092      1.00000
    108     -20.9041      1.00000
    109     -20.8927      1.00000
    110     -20.8878      1.00000
    111     -20.8789      1.00000
    112     -20.8743      1.00000
    113     -20.8681      1.00000
    114     -20.8667      1.00000
    115     -20.8303      1.00000
    116     -20.8172      1.00000
    117     -20.7324      1.00000
    118     -20.7272      1.00000
    119     -20.6938      1.00000
    120     -20.6775      1.00000
    121     -20.6499      1.00000
    122     -20.6449      1.00000
    123     -20.5435      1.00000
    124     -20.5423      1.00000
    125     -20.5194      1.00000
    126     -20.5055      1.00000
    127     -20.4774      1.00000
    128     -20.4700      1.00000
    129     -13.5604      1.00000
    130     -13.5584      1.00000
    131     -13.5507      1.00000
    132     -13.5427      1.00000
    133     -13.5333      1.00000
    134     -13.5320      1.00000
    135     -13.5240      1.00000
    136     -13.5224      1.00000
    137     -13.5133      1.00000
    138     -13.5022      1.00000
    139     -13.5019      1.00000
    140     -13.4967      1.00000
    141     -13.4904      1.00000
    142     -13.4852      1.00000
    143     -13.4807      1.00000
    144     -13.4762      1.00000
    145     -13.4717      1.00000
    146     -13.4597      1.00000
    147     -13.4588      1.00000
    148     -13.4538      1.00000
    149     -13.4534      1.00000
    150     -13.4479      1.00000
    151     -13.4358      1.00000
    152     -13.4289      1.00000
    153     -13.4287      1.00000
    154     -13.4266      1.00000
    155     -13.4250      1.00000
    156     -13.4174      1.00000
    157     -13.4087      1.00000
    158     -13.4035      1.00000
    159     -13.3992      1.00000
    160     -13.3916      1.00000
    161     -13.3870      1.00000
    162     -13.3846      1.00000
    163     -13.3801      1.00000
    164     -13.3762      1.00000
    165     -13.3759      1.00000
    166     -13.3734      1.00000
    167     -13.3705      1.00000
    168     -13.3654      1.00000
    169     -13.3563      1.00000
    170     -13.3490      1.00000
    171     -13.3448      1.00000
    172     -13.3374      1.00000
    173     -13.3297      1.00000
    174     -13.3145      1.00000
    175     -13.3005      1.00000
    176     -13.2952      1.00000
    177     -11.5773      1.00000
    178     -11.4715      1.00000
    179     -11.3952      1.00000
    180     -11.3701      1.00000
    181     -10.9646      1.00000
    182     -10.9554      1.00000
    183     -10.8618      1.00000
    184     -10.8407      1.00000
    185     -10.8209      1.00000
    186     -10.8059      1.00000
    187     -10.7499      1.00000
    188     -10.7188      1.00000
    189     -10.6763      1.00000
    190     -10.6048      1.00000
    191     -10.5679      1.00000
    192     -10.5210      1.00000
    193     -10.2160      1.00000
    194     -10.1564      1.00000
    195     -10.1264      1.00000
    196     -10.0980      1.00000
    197     -10.0409      1.00000
    198     -10.0023      1.00000
    199      -9.9674      1.00000
    200      -9.9631      1.00000
    201      -9.9321      1.00000
    202      -9.8319      1.00000
    203      -9.8037      1.00000
    204      -9.7717      1.00000
    205      -9.5545      1.00000
    206      -9.4809      1.00000
    207      -9.3191      1.00000
    208      -9.2659      1.00000
    209      -9.0686      1.00000
    210      -9.0484      1.00000
    211      -9.0312      1.00000
    212      -8.9373      1.00000
    213      -8.8928      1.00000
    214      -8.8450      1.00000
    215      -8.8327      1.00000
    216      -8.8079      1.00000
    217      -8.8069      1.00000
    218      -8.7802      1.00000
    219      -8.7603      1.00000
    220      -8.7445      1.00000
    221      -8.6412      1.00000
    222      -8.5757      1.00000
    223      -8.4736      1.00000
    224      -8.4019      1.00000
    225      -8.3553      1.00000
    226      -8.2002      1.00000
    227      -8.1862      1.00000
    228      -8.1462      1.00000
    229      -8.0609      1.00000
    230      -8.0405      1.00000
    231      -7.9913      1.00000
    232      -7.9844      1.00000
    233      -7.9709      1.00000
    234      -7.9468      1.00000
    235      -7.9110      1.00000
    236      -7.8984      1.00000
    237      -7.8883      1.00000
    238      -7.8602      1.00000
    239      -7.8378      1.00000
    240      -7.8182      1.00000
    241      -7.8054      1.00000
    242      -7.7853      1.00000
    243      -7.7707      1.00000
    244      -7.7156      1.00000
    245      -7.7140      1.00000
    246      -7.6900      1.00000
    247      -7.6619      1.00000
    248      -7.6378      1.00000
    249      -7.5903      1.00000
    250      -7.5540      1.00000
    251      -7.5388      1.00000
    252      -7.5253      1.00000
    253      -7.5168      1.00000
    254      -7.4678      1.00000
    255      -7.4447      1.00000
    256      -7.4038      1.00000
    257      -7.3987      1.00000
    258      -7.3925      1.00000
    259      -7.3397      1.00000
    260      -7.3328      1.00000
    261      -7.2825      1.00000
    262      -7.2064      1.00000
    263      -6.8928      1.00000
    264      -6.8559      1.00000
    265      -6.8369      1.00000
    266      -6.8023      1.00000
    267      -6.7749      1.00000
    268      -6.7720      1.00000
    269      -6.7424      1.00000
    270      -6.7368      1.00000
    271      -6.7006      1.00000
    272      -6.6964      1.00000
    273      -6.6753      1.00000
    274      -6.6519      1.00000
    275      -6.6396      1.00000
    276      -6.5974      1.00000
    277      -6.5969      1.00000
    278      -6.5667      1.00000
    279      -6.5489      1.00000
    280      -6.5427      1.00000
    281      -6.5187      1.00000
    282      -6.4835      1.00000
    283      -6.4647      1.00000
    284      -6.4319      1.00000
    285      -6.4130      1.00000
    286      -6.3967      1.00000
    287      -6.3860      1.00000
    288      -6.3676      1.00000
    289      -6.3589      1.00000
    290      -6.3137      1.00000
    291      -6.2872      1.00000
    292      -6.2832      1.00000
    293      -6.2476      1.00000
    294      -6.2196      1.00000
    295      -6.2029      1.00000
    296      -6.1859      1.00000
    297      -6.1807      1.00000
    298      -6.1676      1.00000
    299      -6.1397      1.00000
    300      -6.1259      1.00000
    301      -6.1107      1.00000
    302      -6.0699      1.00000
    303      -6.0682      1.00000
    304      -6.0488      1.00000
    305      -6.0269      1.00000
    306      -6.0117      1.00000
    307      -5.9939      1.00000
    308      -5.9603      1.00000
    309      -5.9142      1.00000
    310      -5.8667      1.00000
    311      -5.8344      1.00000
    312      -5.7929      1.00000
    313      -5.7668      1.00000
    314      -5.7405      1.00000
    315      -5.7322      1.00000
    316      -5.7009      1.00000
    317      -5.6795      1.00000
    318      -5.5767      1.00000
    319      -5.5558      1.00000
    320      -5.5186      1.00000
    321      -5.5090      1.00000
    322      -5.4273      1.00000
    323      -5.4041      1.00000
    324      -5.3950      1.00000
    325      -5.3655      1.00000
    326      -5.3447      1.00000
    327      -5.3402      1.00000
    328      -5.2952      1.00000
    329      -5.2861      1.00000
    330      -5.2701      1.00000
    331      -5.2386      1.00000
    332      -5.2048      1.00000
    333      -5.1993      1.00000
    334      -5.1672      1.00000
    335      -5.1569      1.00000
    336      -5.1122      1.00000
    337      -5.1080      1.00000
    338      -5.0805      1.00000
    339      -5.0680      1.00000
    340      -5.0442      1.00000
    341      -4.9936      1.00000
    342      -4.9832      1.00000
    343      -4.9709      1.00000
    344      -4.9533      1.00000
    345      -4.9394      1.00000
    346      -4.9261      1.00000
    347      -4.9105      1.00000
    348      -4.9043      1.00000
    349      -4.9006      1.00000
    350      -4.8696      1.00000
    351      -4.8553      1.00000
    352      -4.8332      1.00000
    353      -4.8216      1.00000
    354      -4.8123      1.00000
    355      -4.8060      1.00000
    356      -4.7841      1.00000
    357      -4.7823      1.00000
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    768      12.3944      0.00000
 Fermi energy:        -1.2798727563

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7867      1.00000
      2     -23.7529      1.00000
      3     -23.7173      1.00000
      4     -23.6881      1.00000
      5     -23.5901      1.00000
      6     -23.5869      1.00000
      7     -23.5514      1.00000
      8     -23.5431      1.00000
      9     -23.4205      1.00000
     10     -23.3870      1.00000
     11     -23.3419      1.00000
     12     -23.2821      1.00000
     13     -23.2663      1.00000
     14     -23.2511      1.00000
     15     -23.2393      1.00000
     16     -23.2186      1.00000
     17     -23.0403      1.00000
     18     -23.0217      1.00000
     19     -23.0091      1.00000
     20     -22.9998      1.00000
     21     -22.9919      1.00000
     22     -22.9754      1.00000
     23     -22.9572      1.00000
     24     -22.9554      1.00000
     25     -22.9495      1.00000
     26     -22.9394      1.00000
     27     -22.9250      1.00000
     28     -22.9185      1.00000
     29     -22.6394      1.00000
     30     -22.6173      1.00000
     31     -22.5770      1.00000
     32     -22.5410      1.00000
     33     -22.4316      1.00000
     34     -22.3853      1.00000
     35     -22.3627      1.00000
     36     -22.3404      1.00000
     37     -22.3342      1.00000
     38     -22.3312      1.00000
     39     -22.3130      1.00000
     40     -22.3081      1.00000
     41     -22.2984      1.00000
     42     -22.2852      1.00000
     43     -22.2714      1.00000
     44     -22.2483      1.00000
     45     -21.9699      1.00000
     46     -21.9501      1.00000
     47     -21.9110      1.00000
     48     -21.8652      1.00000
     49     -21.8634      1.00000
     50     -21.8510      1.00000
     51     -21.8410      1.00000
     52     -21.8225      1.00000
     53     -21.8168      1.00000
     54     -21.8154      1.00000
     55     -21.8150      1.00000
     56     -21.8112      1.00000
     57     -21.7950      1.00000
     58     -21.7921      1.00000
     59     -21.7880      1.00000
     60     -21.7857      1.00000
     61     -21.7715      1.00000
     62     -21.7574      1.00000
     63     -21.7438      1.00000
     64     -21.7417      1.00000
     65     -21.7408      1.00000
     66     -21.7323      1.00000
     67     -21.6141      1.00000
     68     -21.5767      1.00000
     69     -21.5442      1.00000
     70     -21.4920      1.00000
     71     -21.4700      1.00000
     72     -21.4468      1.00000
     73     -21.4266      1.00000
     74     -21.4089      1.00000
     75     -21.3826      1.00000
     76     -21.3689      1.00000
     77     -21.3635      1.00000
     78     -21.3294      1.00000
     79     -21.3198      1.00000
     80     -21.2842      1.00000
     81     -21.2802      1.00000
     82     -21.2707      1.00000
     83     -21.2509      1.00000
     84     -21.2295      1.00000
     85     -21.1749      1.00000
     86     -21.1676      1.00000
     87     -21.1454      1.00000
     88     -21.1287      1.00000
     89     -21.0990      1.00000
     90     -21.0765      1.00000
     91     -21.0684      1.00000
     92     -21.0617      1.00000
     93     -21.0463      1.00000
     94     -21.0419      1.00000
     95     -21.0118      1.00000
     96     -21.0004      1.00000
     97     -20.9985      1.00000
     98     -20.9828      1.00000
     99     -20.9778      1.00000
    100     -20.9726      1.00000
    101     -20.9691      1.00000
    102     -20.9596      1.00000
    103     -20.9504      1.00000
    104     -20.9468      1.00000
    105     -20.9165      1.00000
    106     -20.9108      1.00000
    107     -20.9088      1.00000
    108     -20.8969      1.00000
    109     -20.8910      1.00000
    110     -20.8804      1.00000
    111     -20.8740      1.00000
    112     -20.8680      1.00000
    113     -20.8667      1.00000
    114     -20.8365      1.00000
    115     -20.8300      1.00000
    116     -20.8171      1.00000
    117     -20.7320      1.00000
    118     -20.7271      1.00000
    119     -20.6928      1.00000
    120     -20.6776      1.00000
    121     -20.6499      1.00000
    122     -20.6449      1.00000
    123     -20.5433      1.00000
    124     -20.5421      1.00000
    125     -20.5184      1.00000
    126     -20.5056      1.00000
    127     -20.4774      1.00000
    128     -20.4700      1.00000
    129     -13.5608      1.00000
    130     -13.5585      1.00000
    131     -13.5507      1.00000
    132     -13.5427      1.00000
    133     -13.5335      1.00000
    134     -13.5320      1.00000
    135     -13.5241      1.00000
    136     -13.5224      1.00000
    137     -13.5133      1.00000
    138     -13.5022      1.00000
    139     -13.5017      1.00000
    140     -13.4967      1.00000
    141     -13.4906      1.00000
    142     -13.4856      1.00000
    143     -13.4807      1.00000
    144     -13.4763      1.00000
    145     -13.4712      1.00000
    146     -13.4597      1.00000
    147     -13.4588      1.00000
    148     -13.4538      1.00000
    149     -13.4534      1.00000
    150     -13.4479      1.00000
    151     -13.4358      1.00000
    152     -13.4289      1.00000
    153     -13.4287      1.00000
    154     -13.4262      1.00000
    155     -13.4249      1.00000
    156     -13.4174      1.00000
    157     -13.4086      1.00000
    158     -13.4035      1.00000
    159     -13.3992      1.00000
    160     -13.3916      1.00000
    161     -13.3870      1.00000
    162     -13.3844      1.00000
    163     -13.3801      1.00000
    164     -13.3762      1.00000
    165     -13.3759      1.00000
    166     -13.3734      1.00000
    167     -13.3705      1.00000
    168     -13.3654      1.00000
    169     -13.3563      1.00000
    170     -13.3490      1.00000
    171     -13.3448      1.00000
    172     -13.3373      1.00000
    173     -13.3297      1.00000
    174     -13.3145      1.00000
    175     -13.3005      1.00000
    176     -13.2952      1.00000
    177     -11.5706      1.00000
    178     -11.4588      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.006   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.294  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.750   0.048  -0.146  -0.762  -0.054   0.135  -0.018   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.588  -0.012  -0.054  -0.612   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.146  -0.012   2.517   0.135   0.008  -0.543   0.042  -0.001  -0.019  -0.005  -0.013  -0.025   0.010
 -0.762  -0.054   0.135   0.784   0.061  -0.121   0.021   0.001  -0.009   0.005  -0.024   0.004  -0.005
 -0.054  -0.612   0.008   0.061   0.647  -0.004   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.008  -0.543  -0.121  -0.004   0.581  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.018  -0.073   0.042   0.021   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.005   0.003  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.095
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.685   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.463   0.714   5.778   6.955
--------------------------------------------------
tot        238.816 628.518   6.279 873.613



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.231   0.000   0.236
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.660   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.0480: real time    157.9503
    FORNL :  cpu time      0.6985: real time      0.7017
    STRESS:  cpu time      2.0823: real time      2.0932
    FORCOR:  cpu time      0.2113: real time      0.2122
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.53612-13337.72417-14531.88700   331.05346  -221.75693   893.40002
  Hartree  8697.58157  9747.79364  8667.33100   207.66047  -169.83389   709.82166
  E(xc)   -3261.08458 -3257.01141 -3259.94041    -0.99677    -0.05842     0.28559
  Local  -10023.37156-12230.05671 -9955.44485  -533.90538   396.21428 -1599.63307
  n-local  -530.32341  -581.84871  -550.48233    13.07886     0.08639    -3.30716
  augment   651.94501   657.58083   653.58047    -3.83751     0.21395    -0.84395
  Kinetic 19621.43552 19629.68272 19621.36057   -10.73868     7.37383    -1.46233
  Fock    -3082.94012 -3078.50283 -3082.23956     0.36457    -1.33770     0.93445
  -------------------------------------------------------------------------------------
  Total     -49.07330   -52.86628   -40.50173     2.67903    10.90152    -0.80478
  in kB     -25.94215   -27.94727   -21.41087     1.41624     5.76299    -0.42544
  external pressure =      -25.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E+01 -.129E+02 0.319E+02   -.376E+01 0.132E+02 -.313E+02   0.269E+00 -.184E+00 -.454E+00
   0.245E+01 -.587E+01 0.203E+02   -.281E+01 0.562E+01 -.198E+02   0.263E+00 0.183E+00 -.373E+00
   -.174E+01 0.933E+01 0.286E+02   0.179E+01 -.101E+02 -.282E+02   -.159E-01 0.542E+00 -.282E+00
   -.144E+01 -.101E+02 0.307E+02   0.954E+00 0.968E+01 -.301E+02   0.337E+00 0.329E+00 -.393E+00
   0.455E+01 -.660E+01 0.312E+02   -.483E+01 0.639E+01 -.305E+02   0.207E+00 0.157E+00 -.454E+00
   0.493E+01 0.195E+01 0.243E+02   -.523E+01 -.190E+01 -.237E+02   0.224E+00 -.179E-01 -.396E+00
   0.280E+01 -.491E+01 0.282E+02   -.332E+01 0.452E+01 -.277E+02   0.360E+00 0.278E+00 -.377E+00
   0.151E+02 -.146E+02 0.262E+02   -.149E+02 0.138E+02 -.257E+02   -.858E-01 0.548E+00 -.341E+00
   -.636E-01 0.206E+01 -.199E+02   0.303E+00 -.174E+01 0.196E+02   -.178E+00 -.241E+00 0.257E+00
   -.802E+00 0.839E+01 -.278E+02   0.106E+01 -.808E+01 0.273E+02   -.192E+00 -.228E+00 0.340E+00
   -.319E+01 0.735E+01 -.279E+02   0.349E+01 -.730E+01 0.272E+02   -.216E+00 -.424E-01 0.515E+00
   -.356E+01 0.514E+01 -.260E+02   0.387E+01 -.489E+01 0.254E+02   -.234E+00 -.186E+00 0.404E+00
   -.737E+01 0.225E+01 -.224E+02   0.775E+01 -.190E+01 0.220E+02   -.272E+00 -.260E+00 0.336E+00
   -.154E+02 0.153E+02 -.488E+02   0.157E+02 -.149E+02 0.485E+02   -.164E+00 -.336E+00 0.267E+00
   -.399E+01 0.774E+01 -.266E+02   0.433E+01 -.748E+01 0.261E+02   -.253E+00 -.192E+00 0.411E+00
   -.314E+01 -.928E+01 -.329E+02   0.354E+01 0.898E+01 0.322E+02   -.283E+00 0.195E+00 0.528E+00
   -.134E+02 -.486E+01 -.578E+01   0.125E+02 0.450E+01 0.491E+01   0.908E+00 0.396E+00 0.908E+00
   -.113E+02 -.762E+01 -.656E+01   0.106E+02 0.693E+01 0.570E+01   0.758E+00 0.753E+00 0.899E+00
   -.121E+02 -.727E+01 -.603E+01   0.114E+02 0.653E+01 0.525E+01   0.790E+00 0.810E+00 0.816E+00
   -.112E+02 -.783E+01 -.477E+01   0.106E+02 0.717E+01 0.408E+01   0.547E+00 0.718E+00 0.717E+00
   -.118E+02 -.568E+01 -.658E+01   0.118E+02 0.616E+01 0.628E+01   0.374E-01 -.479E+00 0.305E+00
   -.120E+02 -.612E+01 -.520E+01   0.113E+02 0.548E+01 0.441E+01   0.781E+00 0.702E+00 0.820E+00
   -.115E+02 -.675E+01 -.563E+01   0.108E+02 0.612E+01 0.491E+01   0.798E+00 0.688E+00 0.744E+00
   0.126E+02 0.806E+01 0.644E+01   -.118E+02 -.740E+01 -.562E+01   -.791E+00 -.725E+00 -.861E+00
   0.129E+02 0.536E+01 0.561E+01   -.121E+02 -.476E+01 -.482E+01   -.792E+00 -.653E+00 -.822E+00
   0.147E+02 0.708E+01 0.915E+01   -.141E+02 -.639E+01 -.886E+01   -.579E+00 -.752E+00 -.305E+00
   0.130E+02 0.860E+01 0.549E+01   -.123E+02 -.795E+01 -.462E+01   -.760E+00 -.709E+00 -.906E+00
   0.117E+02 0.704E+01 0.488E+01   -.109E+02 -.634E+01 -.414E+01   -.853E+00 -.756E+00 -.777E+00
   0.957E+01 0.213E+01 0.253E+01   -.880E+01 -.150E+01 -.170E+01   -.810E+00 -.684E+00 -.856E+00
   0.118E+02 0.700E+01 0.723E+01   -.109E+02 -.633E+01 -.640E+01   -.877E+00 -.734E+00 -.867E+00
   0.125E+02 0.118E+02 0.160E+01   -.117E+02 -.102E+02 -.171E+01   -.791E+00 -.164E+01 0.137E+00
   -.188E+02 -.127E+02 -.178E+02   0.210E+02 0.131E+02 0.173E+02   -.214E+01 -.402E+00 0.493E+00
   -.155E+02 -.174E+02 -.216E+02   0.177E+02 0.180E+02 0.210E+02   -.212E+01 -.556E+00 0.632E+00
   -.226E+02 -.117E+02 -.117E+02   0.250E+02 0.115E+02 0.110E+02   -.236E+01 0.151E+00 0.719E+00
   -.191E+02 -.579E+01 -.225E+02   0.210E+02 0.578E+01 0.221E+02   -.184E+01 0.863E-02 0.432E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.108E+02 0.180E+02   -.214E+01 -.511E+00 0.694E+00
   -.192E+02 -.141E+02 -.172E+02   0.215E+02 0.145E+02 0.168E+02   -.221E+01 -.398E+00 0.468E+00
   -.171E+02 -.118E+02 -.155E+02   0.192E+02 0.121E+02 0.151E+02   -.208E+01 -.271E+00 0.379E+00
   -.187E+02 -.105E+02 -.188E+02   0.210E+02 0.106E+02 0.182E+02   -.227E+01 -.150E+00 0.602E+00
   0.281E+02 0.112E+02 0.180E+02   -.310E+02 -.112E+02 -.174E+02   0.279E+01 -.158E-01 -.595E+00
   0.211E+02 0.116E+02 0.180E+02   -.227E+02 -.117E+02 -.176E+02   0.159E+01 0.141E+00 -.461E+00
   0.193E+02 0.132E+02 0.187E+02   -.215E+02 -.136E+02 -.181E+02   0.217E+01 0.444E+00 -.590E+00
   0.187E+02 0.123E+02 0.181E+02   -.208E+02 -.127E+02 -.176E+02   0.202E+01 0.390E+00 -.444E+00
   -.274E+00 0.999E+01 0.189E+02   -.133E+01 -.104E+02 -.182E+02   0.159E+01 0.397E+00 -.733E+00
   0.186E+02 0.116E+02 0.177E+02   -.213E+02 -.114E+02 -.168E+02   0.262E+01 -.223E+00 -.913E+00
   0.179E+02 0.104E+02 0.181E+02   -.200E+02 -.107E+02 -.175E+02   0.203E+01 0.321E+00 -.612E+00
   0.182E+02 0.109E+02 0.170E+02   -.205E+02 -.115E+02 -.164E+02   0.219E+01 0.554E+00 -.654E+00
   -.706E+01 0.595E+01 -.235E+02   0.955E+01 -.546E+01 0.206E+02   -.246E+01 -.480E+00 0.287E+01
   0.571E+01 0.515E+01 -.386E+02   -.368E+01 -.524E+01 0.368E+02   -.201E+01 0.886E-01 0.176E+01
   -.971E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.197E+02   -.227E+01 -.849E-01 0.261E+01
   -.917E+01 0.883E+01 -.268E+02   0.114E+02 -.887E+01 0.242E+02   -.222E+01 0.379E-01 0.261E+01
   -.956E+01 0.663E+01 -.251E+02   0.112E+02 -.650E+01 0.232E+02   -.168E+01 -.132E+00 0.189E+01
   -.128E+02 0.739E+01 -.287E+02   0.149E+02 -.714E+01 0.258E+02   -.210E+01 -.244E+00 0.289E+01
   -.659E+01 0.103E+02 -.252E+02   0.898E+01 -.102E+02 0.225E+02   -.235E+01 -.875E-01 0.266E+01
   -.766E+01 0.974E+01 -.250E+02   0.100E+02 -.961E+01 0.224E+02   -.234E+01 -.143E+00 0.258E+01
   0.130E+02 -.140E+02 0.260E+02   -.155E+02 0.140E+02 -.234E+02   0.241E+01 0.466E-01 -.258E+01
   0.907E+01 -.905E+01 0.235E+02   -.114E+02 0.905E+01 -.210E+02   0.230E+01 -.752E-02 -.248E+01
   0.998E+01 -.346E+01 0.257E+02   -.125E+02 0.269E+01 -.226E+02   0.244E+01 0.770E+00 -.304E+01
   0.613E+01 -.918E+01 0.272E+02   -.857E+01 0.884E+01 -.249E+02   0.242E+01 0.333E+00 -.226E+01
   0.184E+01 -.167E+02 0.246E+02   -.414E+01 0.167E+02 -.221E+02   0.226E+01 0.724E-01 -.252E+01
   0.715E+01 -.881E+01 0.232E+02   -.954E+01 0.887E+01 -.204E+02   0.234E+01 -.500E-01 -.271E+01
   0.652E+01 -.661E+01 0.251E+02   -.852E+01 0.637E+01 -.227E+02   0.199E+01 0.236E+00 -.232E+01
   0.781E+01 -.102E+02 0.279E+02   -.101E+02 0.930E+01 -.245E+02   0.225E+01 0.849E+00 -.335E+01
   0.203E+01 -.248E+02 0.579E+01   -.532E+01 0.232E+02 -.575E+01   0.322E+01 0.154E+01 -.508E-01
   0.721E+00 -.992E+01 -.159E+02   -.416E+01 0.798E+01 0.182E+02   0.339E+01 0.191E+01 -.224E+01
   0.686E+00 -.135E+02 -.113E+02   -.390E+01 0.116E+02 0.131E+02   0.318E+01 0.184E+01 -.182E+01
   0.141E+01 -.180E+02 -.133E+02   -.475E+01 0.159E+02 0.152E+02   0.330E+01 0.200E+01 -.191E+01
   0.482E+00 -.187E+02 -.118E+02   -.370E+01 0.167E+02 0.138E+02   0.317E+01 0.203E+01 -.197E+01
   0.148E+00 -.160E+02 -.143E+02   -.306E+01 0.142E+02 0.158E+02   0.288E+01 0.173E+01 -.146E+01
   0.627E+00 -.149E+02 -.112E+02   -.402E+01 0.129E+02 0.133E+02   0.333E+01 0.189E+01 -.204E+01
   0.913E+00 -.175E+02 -.122E+02   -.409E+01 0.156E+02 0.141E+02   0.312E+01 0.185E+01 -.191E+01
   0.851E+00 0.147E+02 0.141E+02   0.231E+01 -.128E+02 -.159E+02   -.311E+01 -.186E+01 0.182E+01
   -.904E+00 0.161E+02 0.112E+02   0.412E+01 -.141E+02 -.131E+02   -.316E+01 -.200E+01 0.191E+01
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 -----------------------------------------------------------------------------------------------
   0.220E+00 -.160E+01 0.150E+01   0.849E-12 0.533E-13 -.425E-12   0.284E+00 0.103E+01 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59919      2.70963      4.97923         0.003424      0.036437     -0.003120
      1.61084     -1.00063     11.88268        -0.003964      0.001172      0.005707
      1.84647     10.12099      4.95491         0.025706     -0.021772     -0.004472
     -0.21144      6.49077     11.87256        -0.029635     -0.013605      0.003294
     10.92751      2.64882      4.98737        -0.000762      0.001493      0.005604
      8.94892     -0.97275     11.85576         0.003743      0.021148     -0.007316
      9.10841     10.13396      4.98869        -0.021291     -0.011628      0.005066
      7.18766      6.47359     11.83933         0.040371     -0.027214      0.002915
     -0.06514      1.23028      1.91341        -0.002464     -0.004190      0.016500
     -2.03754     -2.43535      8.79650        -0.000355      0.002986      0.001899
     -1.87071      8.70919      1.87734         0.003349     -0.009954     -0.002937
     -3.84931      5.08656      8.78090         0.002147     -0.003603     -0.005825
      7.27052      1.22686      1.91765         0.006047      0.002420      0.005062
      5.29460     -2.40875      8.81332         0.002879      0.005051      0.018062
      5.46910      8.73496      1.89287         0.001773     -0.003941     -0.003119
      3.47970      5.03572      8.76752         0.008323     -0.033662     -0.005751
      1.85493     -5.25276     12.34123        -0.005241     -0.001025      0.002647
      2.03415      5.94877      5.46965         0.002393      0.003522      0.002911
      0.05504      2.29452     12.33866         0.002433     -0.000518     -0.000208
     11.18847     -1.59469      5.45794        -0.003967      0.000767     -0.000963
      9.20376     -5.20001     12.34895         0.002294      0.003686      0.000853
      9.36160      5.93489      5.46129         0.000958      0.000527      0.000774
      7.38093      2.28226     12.34220        -0.001122      0.000904     -0.001469
     -0.29726      5.45162      1.41896        -0.000576     -0.001066     -0.006557
     -2.27963      1.81283      8.29813        -0.000080     -0.000696      0.002814
     -2.12484     12.95861      1.38875        -0.002319     -0.001916     -0.007819
     -4.09179      9.29957      8.30079         0.000348      0.004658     -0.000354
      7.02027      5.44432      1.42720        -0.001730     -0.000148      0.000086
      5.04270      1.78507      8.30405         0.001586     -0.002105      0.000638
      5.22672     12.96450      1.41923        -0.002088     -0.000307     -0.001337
      3.23672      9.35767      8.26575         0.006876      0.006587      0.001800
      3.82929      5.40334      1.16938         0.006941     -0.008166      0.000612
      1.84077      1.76448      8.06292         0.006027      0.003017      0.000758
      2.03100     12.90069      1.17069        -0.005147     -0.000628     -0.003981
      0.02943      9.28691      8.03619         0.002875      0.002179      0.010723
     11.15824      5.39648      1.17108        -0.007720     -0.001294     -0.005553
      9.18539      1.74633      8.06237        -0.008741      0.004938      0.003900
      9.34642     12.91539      1.16429        -0.007228      0.002973      0.000143
      7.36908      9.24400      8.06016        -0.000659     -0.002883     -0.003007
     -0.28653     -1.50855      5.71887        -0.009674      0.003183      0.002311
     -2.26914     -5.16908     12.56607         0.002751      0.010824     -0.005011
     -2.09664      5.98617      5.70497        -0.001166      0.010514     -0.000975
     -4.07425      2.33820     12.58297         0.004834     -0.002690     -0.003147
      7.11589     -1.53088      5.71392         0.006209      0.002792      0.001209
      5.03444     -5.17138     12.60060        -0.009853      0.004500      0.008135
      5.22822      5.98539      5.71347         0.007493     -0.001138     -0.002649
      3.24862      2.33904     12.58300        -0.001215     -0.001023     -0.002078
      3.77401      2.43178      1.05442        -0.003394     -0.000558      0.002095
      1.74640     -1.22046      8.03047        -0.005433     -0.005473      0.008074
      1.97541      9.92630      1.07429         0.005727     -0.002547     -0.008360
     -0.01830      6.29865      7.95564        -0.007963     -0.002108      0.011667
     11.09714      2.40178      1.08294        -0.020194     -0.005394      0.011264
      9.16983     -1.23292      7.96635         0.001199      0.007063     -0.002259
      9.30210      9.92682      1.07466         0.001181     -0.001865     -0.003173
      7.31480      6.26823      7.95627        -0.002775     -0.007909     -0.000505
     -0.23104      1.46783      5.80831        -0.000837      0.004843      0.003665
     -2.22394     -2.18657     12.67761         0.012077     -0.006745     -0.007168
     -2.05273      8.96471      5.80366         0.004815      0.012102      0.006430
     -4.02396      5.31584     12.67892         0.008295     -0.003307     -0.015205
      7.08943      1.45172      5.81631        -0.000085      0.003693      0.002002
      5.09952     -2.19431     12.69112        -0.007291      0.004561      0.003067
      5.29473      8.96956      5.79872         0.012609     -0.003866     -0.010741
      3.29452      5.31636     12.68361        -0.001732     -0.001596     -0.000580
      3.62360     -0.19369      2.67151        -0.005913      0.000665     -0.001855
      1.63297     -3.85247      9.63371         0.002207      0.000468      0.011237
      1.83191      7.31982      2.74339         0.008238     -0.004329     -0.004800
     -0.15257      3.69344      9.62362         0.003801     -0.004136      0.004844
     10.95689     -0.20601      2.74611        -0.001506      0.000124      0.003364
      8.98230     -3.84557      9.60662         0.006082      0.009021     -0.003724
      9.15638      7.31554      2.74374        -0.008238     -0.007120     -0.009973
      7.17369      3.65775      9.62555        -0.001476     -0.003249      0.002173
     -0.09181      4.07259      4.13716        -0.000558      0.004709      0.000255
     -2.07561      0.42411     11.01149         0.005897      0.001024      0.006470
     -1.95493     11.56394      4.10803        -0.005601      0.006544     -0.009709
     -3.87908      7.92585     11.01380         0.000044     -0.001982     -0.002592
      7.22597      4.06246      4.14510         0.001474      0.002327     -0.005338
      5.24790      0.41304     11.02215         0.001530     -0.000183     -0.005941
      5.48320     11.57373      4.12482        -0.000071     -0.000050      0.002547
      3.40378      7.93093     11.02716        -0.006006     -0.000244      0.004930
     -1.79853     -1.97779      5.84247         0.002571      0.005988      0.001856
     -3.79741     -5.62203     12.70191        -0.003966      0.001732     -0.000009
     -3.62178      5.54339      5.84230         0.006079      0.007105     -0.000954
     -5.60077      1.89648     12.72057        -0.003145     -0.000800     -0.000443
      5.59893     -2.02577      5.87136        -0.006984      0.005502      0.003019
      3.52064     -5.64001     12.72959        -0.007339      0.005183      0.007681
      3.69975      5.54777      5.85542        -0.006126     -0.002394     -0.003802
      1.72230      1.90063     12.71896         0.003204     -0.000637      0.000392
      5.35602      5.84185      1.03495        -0.001561     -0.005109      0.004429
      3.37456      2.17714      7.92571        -0.001857      0.004064     -0.001502
      3.55494     13.34625      1.04572        -0.003105     -0.001234     -0.002023
      1.56577      9.70788      7.90646         0.007514     -0.000191      0.008182
     12.68432      5.83816      1.03531         0.011776      0.005862     -0.004337
     10.70449      2.20696      7.91216         0.005885      0.000586     -0.000442
     10.86934     13.36689      1.01382        -0.000936      0.000833     -0.006554
      8.89202      9.69163      7.92651         0.001944     -0.000440      0.000425
      3.89167      1.36710      2.28361        -0.008990     -0.003335      0.006764
      1.83700     -2.26230      9.26323        -0.002585      0.003582     -0.001322
      2.09868      8.88537      2.31484         0.002068     -0.007907      0.000026
      0.10109      5.26605      9.20558         0.004152     -0.001165     -0.006219
     11.22476      1.36188      2.31943        -0.001945      0.001038     -0.001833
      9.27840     -2.28696      9.20043         0.006150      0.003135      0.003138
      9.41932      8.88273      2.31378         0.002647     -0.001222     -0.000667
      7.44100      5.22142      9.19208        -0.000206      0.006497     -0.004797
     -0.34610      2.50464      4.56450        -0.001245      0.008449      0.001659
     -2.34337     -1.14188     11.44078         0.002685     -0.003346      0.003427
     -2.19187     10.01359      4.55913         0.008337      0.008347      0.002200
     -4.16134      6.36653     11.44957         0.002650     -0.004146     -0.006477
      6.96421      2.49613      4.57863         0.002502     -0.004321      0.000347
      4.97506     -1.15146     11.45297        -0.001765      0.000436      0.000596
      5.18878     10.01554      4.56085        -0.002081     -0.003950      0.000762
      3.18249      6.37384     11.43871        -0.003830      0.008781     -0.002499
      5.03762      2.33886      0.10616        -0.005875     -0.008841      0.005310
      3.05279     -1.33462      7.11621         0.003957     -0.012931     -0.005466
      3.23528      9.86142      0.11267        -0.005421     -0.000402      0.003468
      1.24957      6.22289      7.00269         0.008540      0.001281     -0.000721
     12.34818      2.28971      0.10153         0.004142     -0.009688     -0.011062
     10.41848     -1.33132      6.99631        -0.004610      0.007862     -0.002002
     10.56348      9.84488      0.11592         0.001792      0.000109      0.001180
      8.56947      6.20043      6.98977         0.002083     -0.000122     -0.001926
     -1.48959      1.54508      6.76835         0.001431      0.003358      0.002333
     -3.48256     -2.11708     13.64240        -0.013100     -0.003986      0.004022
     -3.30801      9.04382      6.76586         0.006548      0.011653     -0.001480
     -5.28792      5.38500     13.63607        -0.011174      0.001631     -0.000566
      5.82026      1.51202      6.76834         0.000667     -0.003310     -0.006927
      3.84636     -2.12636     13.65894         0.001111      0.003235     -0.004343
      4.02624      9.06469      6.75260        -0.007676     -0.001551      0.005298
      2.03229      5.41593     13.63407        -0.003591     -0.002295      0.001799
      4.85846     -1.08368      2.12221        -0.006667     -0.001987     -0.005023
      2.87900     -4.67237      8.96790         0.003122     -0.003932      0.003698
      3.05712      6.44739      2.11711        -0.009489      0.002921      0.015363
      1.08527      2.84186      8.98666         0.005388     -0.008266      0.000389
     12.18281     -1.07393      2.11440         0.001656     -0.002474      0.001140
     10.19391     -4.74883      9.01055        -0.008027      0.005853     -0.000524
     10.38355      6.44013      2.11835         0.003973     -0.006092      0.001149
      8.40221      2.78000      9.01354         0.005873     -0.001920     -0.001444
     -1.32429      4.93790      4.75978         0.004023      0.008029     -0.010918
     -3.30655      1.29026     11.63569        -0.001971     -0.000089      0.001506
     -3.09776     12.48708      4.77392         0.000389      0.003726     -0.006390
     -5.10173      8.81661     11.62493         0.001767     -0.009003     -0.001352
      5.99453      4.93101      4.77006        -0.002224     -0.001623      0.000937
      4.02222      1.29314     11.63700        -0.002973      0.005010     -0.001919
      4.28287     12.47815      4.75358        -0.011002     -0.001791      0.002130
      2.21133      8.81348     11.64907        -0.004400     -0.008237      0.000655
      3.69066     -0.20494      4.29669        -0.003778     -0.004432      0.001508
      1.73940     -3.92500     11.22531        -0.005818     -0.000578      0.002221
      1.92009      7.27800      4.34272        -0.000512      0.002880      0.001345
     -0.06176      3.63341     11.22119         0.002484     -0.000434     -0.003133
     11.04627     -0.25977      4.34252        -0.003946      0.000714     -0.002269
      9.03380     -3.90956     11.20884         0.003497      0.004576     -0.002641
      9.24520      7.27008      4.34161         0.000825     -0.000301      0.003179
      7.25182      3.61845     11.22471        -0.000901      0.000763      0.000584
     -0.17436      4.11578      2.53790         0.002322      0.001451     -0.003805
     -2.15676      0.47529      9.41368         0.000433     -0.001597     -0.001451
     -2.02030     11.63077      2.52003        -0.005575     -0.003410      0.004940
     -3.95829      7.96486      9.41626        -0.000366      0.001183     -0.003798
      7.13453      4.10759      2.54654         0.002386     -0.001991      0.003025
      5.16618      0.45141      9.42271        -0.000713     -0.003344     -0.000269
      5.38342     11.62521      2.52857        -0.006868      0.001015     -0.001182
      3.39616      8.03022      9.42812         0.012453      0.013369      0.005328
      3.66938      3.89240      1.75398        -0.000366     -0.008651      0.005594
      1.65221      0.26540      8.67246         0.004806     -0.005990     -0.007048
      1.86064     11.39938      1.76377        -0.001993     -0.002971     -0.001292
     -0.13461      7.78155      8.62472         0.004827     -0.001932      0.004824
     11.01184      3.87983      1.74622         0.009603     -0.000680     -0.009602
      9.06203      0.23515      8.65223        -0.001902      0.001425      0.000498
      9.19905     11.40701      1.74672        -0.000104      0.002838     -0.001810
      7.20314      7.73847      8.64961        -0.001771      0.001851      0.000028
     -0.12037     -0.00801      5.12613        -0.003541      0.004660      0.000343
     -2.12500     -3.65943     11.98521         0.004278     -0.004611      0.001623
     -1.93580      7.49722      5.11849         0.005285      0.009990      0.003999
     -3.90868      3.84605     11.99651         0.000803      0.000968      0.000372
      7.20256     -0.02145      5.12695         0.005235     -0.002492     -0.003762
      5.20313     -3.67206     12.00769         0.000606     -0.001967      0.004134
      5.38764      7.49337      5.12652         0.000370      0.001893     -0.001305
      3.40414      3.85133     11.99492        -0.001381      0.006235      0.000187
      1.31238      4.54193      4.73311         0.000788      0.005367     -0.000744
     -0.66950      0.88877     11.60474        -0.004348     -0.004658     -0.001336
     -0.49743     11.99183      4.68480         0.001335      0.008283     -0.009851
     -2.47015      8.37580     11.61227        -0.002204     -0.002759     -0.001945
      8.63505      4.52806      4.72868         0.003089      0.000601      0.001512
      6.65810      0.87300     11.60913        -0.001214      0.002416     -0.001818
      6.89598     12.02043      4.71594        -0.008809     -0.003149      0.000324
      4.84201      8.41185     11.58988        -0.003857      0.001779      0.008513
      2.21312     -0.67462      2.12569        -0.003196     -0.002955     -0.005680
      0.23595     -4.33269      9.03615        -0.004143     -0.001188     -0.000438
      0.42196      6.85764      2.15743        -0.000508     -0.002751     -0.002924
     -1.55525      3.22056      9.03128         0.001317     -0.002192      0.000567
      9.54782     -0.66255      2.15334        -0.001085     -0.001502     -0.001228
      7.56607     -4.28979      9.01643        -0.000189      0.014423     -0.010676
      7.74681      6.85081      2.15902         0.007919      0.002515      0.003284
      5.76626      3.19474      9.03214         0.000766     -0.003242     -0.001421
      1.17083      1.76604      6.57828         0.000221      0.006072     -0.003655
     -0.82353     -1.88500     13.44796        -0.006292     -0.003855      0.005228
     -0.65090      9.30886      6.55440         0.008989      0.002408      0.006639
     -2.62969      5.63521     13.45546         0.003218     -0.003432     -0.000381
      8.48572      1.75384      6.59005        -0.003086      0.002762     -0.000838
      6.50478     -1.89120     13.45089         0.002963      0.005027      0.000524
      6.68498      9.27208      6.58282        -0.001480     -0.002684     -0.002294
      4.69114      5.64708     13.44243        -0.002360      0.002894      0.002363
      2.37518      2.11448      0.29039        -0.002098     -0.002987      0.003249
      0.39167     -1.53382      7.19828        -0.000655      0.001201     -0.001078
      0.57611      9.61894      0.30561        -0.000209     -0.004335      0.002761
     -1.41032      5.97531      7.18242         0.005878      0.000607     -0.000950
      9.70068      2.09310      0.31131        -0.005333     -0.000157      0.004919
      7.77494     -1.54191      7.19606        -0.002714      0.001115     -0.002174
      7.90219      9.62599      0.30274         0.003805     -0.001334      0.000712
      5.91067      5.96374      7.19293         0.001353     -0.001799     -0.001482
      3.85272     -1.58004      5.49148        -0.000177     -0.001554      0.001670
 -----------------------------------------------------------------------------------
    total drift:                                0.008276      0.022171     -0.035947


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18683772 eV

  energy  without entropy=    -2095.15862825  energy(sigma->0) =    -2095.17273298

 d Force = 0.4539689E-03[ 0.336E-03, 0.572E-03]  d Energy = 0.4630000E-03-0.903E-05
 d Force =-0.2144682E+00[-0.215E+00,-0.213E+00]  d Ewald  =-0.2144666E+00-0.162E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9418: real time      2.9543


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8522
 eigenvalue spectrum of G is  5.2235  0.2840  0.0492


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0747
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.6958: real time      0.6998
    POTLOK:  cpu time      2.9401: real time      2.9518
    EDDIAG:  cpu time     83.2011: real time     83.6439
    CHARGE:  cpu time      0.2562: real time      0.2573
 writing wavefunctions
     LOOP+:  cpu time   1792.9532: real time   1810.3628


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      4.5298: real time      4.5516
    SETDIJ:  cpu time      3.1467: real time      3.1617
    TRIAL :  cpu time     86.1011: real time     86.6752
    CORREC:  cpu time     86.7735: real time     87.2398
    CHARGE:  cpu time      0.2567: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    180.8225: real time    181.9011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5382919E-02  (-0.4721631E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849368 magnetization       3.5730858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.78019291
  -exchange      EXHF   =      4799.96356604
  -V(xc)+E(xc)   XCENC  =      1967.00415714
  PAW double counting   =    318896.63608202  -318019.11843435
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.28588736
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18145384 eV

  energy without entropy =    -2095.15324436  energy(sigma->0) =    -2095.16734910
  exchange ACFDT corr.  =        -0.61607549  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2471: real time      0.2485
    SETDIJ:  cpu time      2.6951: real time      2.7067
    TRIAL :  cpu time     85.5375: real time     86.0605
    CORREC:  cpu time     86.6165: real time     87.1641
    CHARGE:  cpu time      0.2608: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    175.3681: real time    176.4565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4728646E-02  (-0.9725179E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851149 magnetization       3.5731418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.84415986
  -exchange      EXHF   =      4799.96408374
  -V(xc)+E(xc)   XCENC  =      1967.00444859
  PAW double counting   =    318897.14965282  -318019.62815550
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23130785
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18618248 eV

  energy without entropy =    -2095.15797300  energy(sigma->0) =    -2095.17207774
  exchange ACFDT corr.  =        -0.61631506  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2470
    SETDIJ:  cpu time      2.6942: real time      2.7068
    TRIAL :  cpu time     86.9551: real time     87.5642
    CORREC:  cpu time     86.3910: real time     86.8747
    CHARGE:  cpu time      0.2574: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    176.5432: real time    177.6547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9726480E-03  (-0.1454622E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850653 magnetization       3.5731215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.86886219
  -exchange      EXHF   =      4799.96504522
  -V(xc)+E(xc)   XCENC  =      1967.00478399
  PAW double counting   =    318897.90087047  -318020.38242399
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20582421
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18715513 eV

  energy without entropy =    -2095.15894565  energy(sigma->0) =    -2095.17305039
  exchange ACFDT corr.  =        -0.61637041  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2468
    SETDIJ:  cpu time      2.6939: real time      2.7060
    TRIAL :  cpu time     85.3301: real time     85.7825
    CORREC:  cpu time     86.6734: real time     87.1338
    CHARGE:  cpu time      0.2572: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    175.2117: real time    176.1416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453037E-03  (-0.3471431E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850623 magnetization       3.5731631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.86326051
  -exchange      EXHF   =      4799.96583760
  -V(xc)+E(xc)   XCENC  =      1967.00491829
  PAW double counting   =    318897.84070995  -318020.32027469
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21448665
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18730043 eV

  energy without entropy =    -2095.15909096  energy(sigma->0) =    -2095.17319570
  exchange ACFDT corr.  =        -0.61643256  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2466
    SETDIJ:  cpu time      2.6936: real time      2.7047
    TRIAL :  cpu time     85.6850: real time     86.1403
    CORREC:  cpu time     86.5779: real time     87.0841
    CHARGE:  cpu time      0.2651: real time      0.2669
    --------------------------------------------
      LOOP:  cpu time    175.4836: real time    176.4619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468786E-04  (-0.8469927E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850731 magnetization       3.5731877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.85875942
  -exchange      EXHF   =      4799.96600659
  -V(xc)+E(xc)   XCENC  =      1967.00490318
  PAW double counting   =    318898.09978958  -318020.57960024
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21893040
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18733512 eV

  energy without entropy =    -2095.15912564  energy(sigma->0) =    -2095.17323038
  exchange ACFDT corr.  =        -0.61649734  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2472
    SETDIJ:  cpu time      2.6957: real time      2.7075
    TRIAL :  cpu time     85.4441: real time     85.9254
    CORREC:  cpu time    121.7142: real time    123.5156
    CHARGE:  cpu time      3.5977: real time      3.6760
    --------------------------------------------
      LOOP:  cpu time    213.7082: real time    216.0853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8450853E-05  (-0.2821365E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850629 magnetization       3.5731916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.85843533
  -exchange      EXHF   =      4799.96623349
  -V(xc)+E(xc)   XCENC  =      1967.00497115
  PAW double counting   =    318898.35857233  -318020.83872427
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21921652
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18734357 eV

  energy without entropy =    -2095.15913409  energy(sigma->0) =    -2095.17323883
  exchange ACFDT corr.  =        -0.61654345  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3048: real time      0.3064
    SETDIJ:  cpu time      2.6872: real time      2.6977
    TRIAL :  cpu time     85.6640: real time     86.1104
    CORREC:  cpu time     86.6198: real time     87.1002
    CHARGE:  cpu time      0.2596: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    175.5887: real time    176.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2809899E-05  (-0.1161066E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850511 magnetization       3.5731898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.85876355
  -exchange      EXHF   =      4799.96642789
  -V(xc)+E(xc)   XCENC  =      1967.00502645
  PAW double counting   =    318898.44105724  -318020.92110290
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21924709
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18734638 eV

  energy without entropy =    -2095.15913690  energy(sigma->0) =    -2095.17324164
  exchange ACFDT corr.  =        -0.61658114  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2470
    SETDIJ:  cpu time      2.6966: real time      2.7086
    TRIAL :  cpu time     85.6809: real time     86.1625
    CORREC:  cpu time     86.6825: real time     87.1954
    CHARGE:  cpu time      0.2628: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    175.5690: real time    176.5907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161569E-05  (-0.5646185E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850500 magnetization       3.5731911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.85854676
  -exchange      EXHF   =      4799.96651217
  -V(xc)+E(xc)   XCENC  =      1967.00503758
  PAW double counting   =    318898.37800864  -318020.85799170
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21962305
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18734754 eV

  energy without entropy =    -2095.15913807  energy(sigma->0) =    -2095.17324281
  exchange ACFDT corr.  =        -0.61661536  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2464: real time      0.2477
    SETDIJ:  cpu time      2.6940: real time      2.7046
    TRIAL :  cpu time     85.7450: real time     86.1900
    CORREC:  cpu time     86.7698: real time     87.2232
    EDDIAG:  cpu time     83.2497: real time     83.6748
    CHARGE:  cpu time      0.2925: real time      0.2939
    --------------------------------------------
      LOOP:  cpu time    258.9983: real time    260.3462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5659040E-06  (-0.2544001E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850519 magnetization       3.5731926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.35025404
  -Hartree energ DENC   =    -27112.85727150
  -exchange      EXHF   =      4799.96652839
  -V(xc)+E(xc)   XCENC  =      1967.00500766
  PAW double counting   =    318898.23925261  -318020.71931706
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22076448
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18734811 eV

  energy without entropy =    -2095.15913863  energy(sigma->0) =    -2095.17324337
  exchange ACFDT corr.  =        -0.61664657  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9707


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2715       2  -5.0977       3  -5.2804       4  -5.1737       5  -5.1261
       6  -5.1725       7  -5.1367       8  -5.2761       9  -5.2525      10  -5.1546
      11  -5.1684      12  -5.0925      13  -5.2000      14  -5.2164      15  -5.1102
      16  -5.2697      17 -70.7298      18 -70.7464      19 -70.7001      20 -70.7332
      21 -71.2085      22 -70.6897      23 -70.7019      24 -70.7317      25 -70.6924
      26 -70.8843      27 -70.7376      28 -70.7052      29 -70.7356      30 -70.7840
      31 -71.0808      32 -81.9790      33 -82.0288      34 -82.0833      35 -82.1009
      36 -82.0044      37 -81.9648      38 -82.0290      39 -82.0186      40 -82.0979
      41 -82.0830      42 -81.9705      43 -81.9448      44 -82.0711      45 -82.1584
      46 -81.9850      47 -81.9813      48 -82.0618      49 -82.1386      50 -81.9626
      51 -81.9924      52 -82.1450      53 -81.9952      54 -81.9547      55 -81.9572
      56 -81.9802      57 -81.9783      58 -82.0930      59 -82.0072      60 -81.9986
      61 -81.9866      62 -82.0392      63 -82.1325      64 -82.0238      65 -81.6615
      66 -81.6245      67 -81.6214      68 -81.6606      69 -81.8233      70 -81.6049
      71 -81.6170      72 -81.6254      73 -81.5748      74 -82.0645      75 -81.6534
      76 -81.6146      77 -81.6208      78 -81.6630      79 -82.2890      80 -63.4607
      81 -63.6348      82 -63.3747      83 -63.3835      84 -63.8244      85 -63.5265
      86 -63.4277      87 -63.3816      88 -63.3943      89 -63.4440      90 -63.4795
      91 -63.6090      92 -63.4197      93 -63.3753      94 -63.4975      95 -63.4282
      96 -64.5135      97 -64.3337      98 -64.2363      99 -64.2369     100 -64.3141
     101 -64.3599     102 -64.2128     103 -64.2307     104 -64.2386     105 -64.2084
     106 -64.5673     107 -64.2664     108 -64.2389     109 -64.2444     110 -64.2900
     111 -64.6709     112 -63.3869     113 -63.8744     114 -63.2974     115 -63.3446
     116 -63.7236     117 -63.3474     118 -63.2911     119 -63.2936     120 -63.3089
     121 -63.3297     122 -63.3814     123 -63.4020     124 -63.3478     125 -63.3098
     126 -63.4802     127 -63.4126     128 -64.3895     129 -64.2046     130 -64.1192
     131 -64.1494     132 -64.1614     133 -64.2390     134 -64.1221     135 -64.1052
     136 -64.1090     137 -64.0772     138 -64.4351     139 -64.1850     140 -64.1215
     141 -64.1158     142 -64.2088     143 -64.5754     144 -64.3018     145 -63.1077
     146 -63.1087     147 -63.0825     148 -63.1158     149 -63.4564     150 -63.0577
     151 -63.0864     152 -63.1029     153 -63.0431     154 -63.4091     155 -63.1044
     156 -63.0764     157 -63.0985     158 -63.1290     159 -64.1126     160 -64.1777
     161 -64.2651     162 -64.1751     163 -64.1821     164 -64.2248     165 -64.1421
     166 -64.1391     167 -64.1513     168 -64.2007     169 -64.1725     170 -64.1617
     171 -64.1210     172 -64.2154     173 -64.2211     174 -64.1501     175 -64.2001
     176 -63.0970     177 -63.0349     178 -64.3652     179 -63.1244     180 -63.0568
     181 -63.0713     182 -63.1145     183 -64.5869     184 -63.3990     185 -63.1109
     186 -63.0835     187 -63.0573     188 -63.1192     189 -63.3546     190 -63.0504
     191 -63.0916     192 -64.2411     193 -64.2105     194 -64.3139     195 -64.2883
     196 -64.2158     197 -64.2157     198 -64.2585     199 -64.3141     200 -64.3038
     201 -64.3790     202 -64.1856     203 -64.2011     204 -64.3771     205 -64.2832
     206 -64.1926     207 -64.2046     208 -42.7130



 E-fermi :  -1.2749     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2469066583

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8216      1.00000
      2     -23.7550      1.00000
      3     -23.7158      1.00000
      4     -23.6937      1.00000
      5     -23.5967      1.00000
      6     -23.5877      1.00000
      7     -23.5521      1.00000
      8     -23.5473      1.00000
      9     -23.4700      1.00000
     10     -23.3776      1.00000
     11     -23.3370      1.00000
     12     -23.2853      1.00000
     13     -23.2729      1.00000
     14     -23.2549      1.00000
     15     -23.2434      1.00000
     16     -23.2228      1.00000
     17     -23.0495      1.00000
     18     -23.0288      1.00000
     19     -23.0157      1.00000
     20     -22.9958      1.00000
     21     -22.9910      1.00000
     22     -22.9806      1.00000
     23     -22.9637      1.00000
     24     -22.9556      1.00000
     25     -22.9519      1.00000
     26     -22.9430      1.00000
     27     -22.9280      1.00000
     28     -22.9239      1.00000
     29     -22.7037      1.00000
     30     -22.6213      1.00000
     31     -22.5764      1.00000
     32     -22.5464      1.00000
     33     -22.4491      1.00000
     34     -22.4006      1.00000
     35     -22.3720      1.00000
     36     -22.3439      1.00000
     37     -22.3381      1.00000
     38     -22.3360      1.00000
     39     -22.3161      1.00000
     40     -22.3106      1.00000
     41     -22.2963      1.00000
     42     -22.2874      1.00000
     43     -22.2720      1.00000
     44     -22.2578      1.00000
     45     -22.1413      1.00000
     46     -21.9782      1.00000
     47     -21.9420      1.00000
     48     -21.9044      1.00000
     49     -21.8635      1.00000
     50     -21.8560      1.00000
     51     -21.8547      1.00000
     52     -21.8368      1.00000
     53     -21.8224      1.00000
     54     -21.8173      1.00000
     55     -21.8165      1.00000
     56     -21.8140      1.00000
     57     -21.8098      1.00000
     58     -21.7959      1.00000
     59     -21.7928      1.00000
     60     -21.7877      1.00000
     61     -21.7862      1.00000
     62     -21.7737      1.00000
     63     -21.7631      1.00000
     64     -21.7547      1.00000
     65     -21.7447      1.00000
     66     -21.7422      1.00000
     67     -21.7328      1.00000
     68     -21.6004      1.00000
     69     -21.5831      1.00000
     70     -21.5220      1.00000
     71     -21.4967      1.00000
     72     -21.4806      1.00000
     73     -21.4516      1.00000
     74     -21.4376      1.00000
     75     -21.4101      1.00000
     76     -21.4052      1.00000
     77     -21.3850      1.00000
     78     -21.3743      1.00000
     79     -21.3626      1.00000
     80     -21.3556      1.00000
     81     -21.3248      1.00000
     82     -21.3180      1.00000
     83     -21.2853      1.00000
     84     -21.2845      1.00000
     85     -21.2789      1.00000
     86     -21.2637      1.00000
     87     -21.2405      1.00000
     88     -21.1528      1.00000
     89     -21.1435      1.00000
     90     -21.0874      1.00000
     91     -21.0794      1.00000
     92     -21.0672      1.00000
     93     -21.0524      1.00000
     94     -21.0433      1.00000
     95     -21.0311      1.00000
     96     -21.0128      1.00000
     97     -21.0005      1.00000
     98     -20.9889      1.00000
     99     -20.9819      1.00000
    100     -20.9749      1.00000
    101     -20.9701      1.00000
    102     -20.9614      1.00000
    103     -20.9553      1.00000
    104     -20.9517      1.00000
    105     -20.9329      1.00000
    106     -20.9115      1.00000
    107     -20.9103      1.00000
    108     -20.9049      1.00000
    109     -20.8934      1.00000
    110     -20.8862      1.00000
    111     -20.8788      1.00000
    112     -20.8753      1.00000
    113     -20.8696      1.00000
    114     -20.8680      1.00000
    115     -20.8312      1.00000
    116     -20.8184      1.00000
    117     -20.7337      1.00000
    118     -20.7287      1.00000
    119     -20.6915      1.00000
    120     -20.6792      1.00000
    121     -20.6524      1.00000
    122     -20.6475      1.00000
    123     -20.5447      1.00000
    124     -20.5440      1.00000
    125     -20.5167      1.00000
    126     -20.5077      1.00000
    127     -20.4796      1.00000
    128     -20.4728      1.00000
    129     -13.5580      1.00000
    130     -13.5573      1.00000
    131     -13.5498      1.00000
    132     -13.5420      1.00000
    133     -13.5309      1.00000
    134     -13.5302      1.00000
    135     -13.5231      1.00000
    136     -13.5213      1.00000
    137     -13.5126      1.00000
    138     -13.5002      1.00000
    139     -13.5001      1.00000
    140     -13.4946      1.00000
    141     -13.4892      1.00000
    142     -13.4846      1.00000
    143     -13.4817      1.00000
    144     -13.4755      1.00000
    145     -13.4703      1.00000
    146     -13.4610      1.00000
    147     -13.4570      1.00000
    148     -13.4548      1.00000
    149     -13.4522      1.00000
    150     -13.4467      1.00000
    151     -13.4367      1.00000
    152     -13.4302      1.00000
    153     -13.4275      1.00000
    154     -13.4254      1.00000
    155     -13.4247      1.00000
    156     -13.4161      1.00000
    157     -13.4095      1.00000
    158     -13.4042      1.00000
    159     -13.4005      1.00000
    160     -13.3921      1.00000
    161     -13.3886      1.00000
    162     -13.3835      1.00000
    163     -13.3808      1.00000
    164     -13.3786      1.00000
    165     -13.3776      1.00000
    166     -13.3720      1.00000
    167     -13.3718      1.00000
    168     -13.3675      1.00000
    169     -13.3573      1.00000
    170     -13.3517      1.00000
    171     -13.3462      1.00000
    172     -13.3375      1.00000
    173     -13.3304      1.00000
    174     -13.3167      1.00000
    175     -13.3033      1.00000
    176     -13.2966      1.00000
    177     -11.5770      1.00000
    178     -11.4710      1.00000
    179     -11.3951      1.00000
    180     -11.3699      1.00000
    181     -10.9644      1.00000
    182     -10.9552      1.00000
    183     -10.8615      1.00000
    184     -10.8399      1.00000
    185     -10.8211      1.00000
    186     -10.8052      1.00000
    187     -10.7500      1.00000
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 Fermi energy:        -1.2748565175

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7860      1.00000
      2     -23.7519      1.00000
      3     -23.7174      1.00000
      4     -23.6881      1.00000
      5     -23.5900      1.00000
      6     -23.5861      1.00000
      7     -23.5519      1.00000
      8     -23.5432      1.00000
      9     -23.4195      1.00000
     10     -23.3861      1.00000
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    598       9.0813      0.00000
    599       9.1185      0.00000
    600       9.1255      0.00000
    601       9.1716      0.00000
    602       9.2047      0.00000
    603       9.2375      0.00000
    604       9.2492      0.00000
    605       9.2690      0.00000
    606       9.2718      0.00000
    607       9.2902      0.00000
    608       9.2937      0.00000
    609       9.3324      0.00000
    610       9.3639      0.00000
    611       9.3739      0.00000
    612       9.4012      0.00000
    613       9.4111      0.00000
    614       9.4154      0.00000
    615       9.4179      0.00000
    616       9.4360      0.00000
    617       9.4743      0.00000
    618       9.5004      0.00000
    619       9.5048      0.00000
    620       9.5439      0.00000
    621       9.5856      0.00000
    622       9.6055      0.00000
    623       9.6179      0.00000
    624       9.6416      0.00000
    625       9.6645      0.00000
    626       9.6844      0.00000
    627       9.7037      0.00000
    628       9.7295      0.00000
    629       9.7409      0.00000
    630       9.7593      0.00000
    631       9.7779      0.00000
    632       9.7873      0.00000
    633       9.8012      0.00000
    634       9.8085      0.00000
    635       9.8168      0.00000
    636       9.8228      0.00000
    637       9.8368      0.00000
    638       9.8516      0.00000
    639       9.8737      0.00000
    640       9.8973      0.00000
    641       9.9330      0.00000
    642       9.9405      0.00000
    643       9.9533      0.00000
    644       9.9822      0.00000
    645       9.9934      0.00000
    646      10.0648      0.00000
    647      10.0954      0.00000
    648      10.1053      0.00000
    649      10.1300      0.00000
    650      10.1348      0.00000
    651      10.1829      0.00000
    652      10.2023      0.00000
    653      10.2168      0.00000
    654      10.2398      0.00000
    655      10.2634      0.00000
    656      10.2659      0.00000
    657      10.3194      0.00000
    658      10.3253      0.00000
    659      10.3304      0.00000
    660      10.3394      0.00000
    661      10.3628      0.00000
    662      10.3665      0.00000
    663      10.3878      0.00000
    664      10.3973      0.00000
    665      10.4206      0.00000
    666      10.4333      0.00000
    667      10.5063      0.00000
    668      10.5246      0.00000
    669      10.5403      0.00000
    670      10.5603      0.00000
    671      10.5664      0.00000
    672      10.5715      0.00000
    673      10.5772      0.00000
    674      10.5979      0.00000
    675      10.6124      0.00000
    676      10.6183      0.00000
    677      10.6560      0.00000
    678      10.6777      0.00000
    679      10.6879      0.00000
    680      10.7041      0.00000
    681      10.7129      0.00000
    682      10.7179      0.00000
    683      10.7558      0.00000
    684      10.7702      0.00000
    685      10.8155      0.00000
    686      10.8709      0.00000
    687      10.8956      0.00000
    688      10.8966      0.00000
    689      10.9194      0.00000
    690      10.9438      0.00000
    691      10.9496      0.00000
    692      10.9640      0.00000
    693      10.9695      0.00000
    694      11.0075      0.00000
    695      11.0165      0.00000
    696      11.0311      0.00000
    697      11.0389      0.00000
    698      11.0540      0.00000
    699      11.1307      0.00000
    700      11.1798      0.00000
    701      11.1812      0.00000
    702      11.1989      0.00000
    703      11.2140      0.00000
    704      11.2260      0.00000
    705      11.2406      0.00000
    706      11.2740      0.00000
    707      11.2773      0.00000
    708      11.3138      0.00000
    709      11.3503      0.00000
    710      11.3830      0.00000
    711      11.4051      0.00000
    712      11.4178      0.00000
    713      11.4261      0.00000
    714      11.4316      0.00000
    715      11.4739      0.00000
    716      11.4894      0.00000
    717      11.5120      0.00000
    718      11.5215      0.00000
    719      11.5325      0.00000
    720      11.5390      0.00000
    721      11.5532      0.00000
    722      11.6023      0.00000
    723      11.6071      0.00000
    724      11.6368      0.00000
    725      11.6525      0.00000
    726      11.6602      0.00000
    727      11.6775      0.00000
    728      11.6954      0.00000
    729      11.7534      0.00000
    730      11.7570      0.00000
    731      11.8085      0.00000
    732      11.8189      0.00000
    733      11.8449      0.00000
    734      11.8585      0.00000
    735      11.8609      0.00000
    736      11.8614      0.00000
    737      11.8729      0.00000
    738      11.8779      0.00000
    739      11.9149      0.00000
    740      11.9302      0.00000
    741      11.9411      0.00000
    742      11.9592      0.00000
    743      11.9662      0.00000
    744      11.9727      0.00000
    745      12.0016      0.00000
    746      12.0072      0.00000
    747      12.0191      0.00000
    748      12.0297      0.00000
    749      12.0399      0.00000
    750      12.0443      0.00000
    751      12.0638      0.00000
    752      12.0847      0.00000
    753      12.0933      0.00000
    754      12.1014      0.00000
    755      12.1327      0.00000
    756      12.1409      0.00000
    757      12.1571      0.00000
    758      12.1673      0.00000
    759      12.1760      0.00000
    760      12.2184      0.00000
    761      12.2254      0.00000
    762      12.2310      0.00000
    763      12.2455      0.00000
    764      12.2521      0.00000
    765      12.2780      0.00000
    766      12.2883      0.00000
    767      12.3277      0.00000
    768      12.3926      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.003
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.003  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.751   0.048  -0.147  -0.763  -0.054   0.135  -0.019   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.588  -0.012  -0.054  -0.611   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.517   0.135   0.008  -0.543   0.042  -0.001  -0.019  -0.005  -0.013  -0.025   0.010
 -0.763  -0.054   0.135   0.785   0.061  -0.121   0.022   0.001  -0.009   0.005  -0.024   0.004  -0.005
 -0.054  -0.611   0.008   0.061   0.646  -0.004   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.008  -0.543  -0.121  -0.004   0.582  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.019  -0.073   0.042   0.022   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.025   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.005   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.665   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.035   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.287
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.686   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.955
--------------------------------------------------
tot        238.816 628.519   6.280 873.614



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.231   0.000   0.236
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.8323: real time    156.8211
    FORNL :  cpu time      0.6968: real time      0.7014
    STRESS:  cpu time      2.0860: real time      2.0973
    FORCOR:  cpu time      0.2120: real time      0.2131
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.30528-13338.10236-14531.60422   331.18385  -222.00979   893.70926
  Hartree  8697.61861  9747.69437  8667.54408   207.72129  -169.97762   709.89961
  E(xc)   -3261.08742 -3257.01230 -3259.94271    -0.99695    -0.05835     0.28476
  Local  -10023.61808-12229.60082 -9955.93655  -534.09223   396.60875 -1599.99225
  n-local  -530.30740  -581.85220  -550.47753    13.06678     0.08949    -3.26588
  augment   651.94422   657.58109   653.57822    -3.83729     0.21466    -0.84546
  Kinetic 19621.44097 19629.71821 19621.36395   -10.73175     7.38696    -1.48184
  Fock    -3082.94335 -3078.50488 -3082.24036     0.36517    -1.33831     0.93357
  -------------------------------------------------------------------------------------
  Total     -49.03735   -52.85851   -40.49474     2.67889    10.91579    -0.75822
  in kB     -25.92314   -27.94316   -21.40717     1.41617     5.77053    -0.40082
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.340E+01 -.127E+02 0.318E+02   -.376E+01 0.130E+02 -.312E+02   0.271E+00 -.187E+00 -.452E+00
   0.244E+01 -.586E+01 0.203E+02   -.280E+01 0.561E+01 -.198E+02   0.262E+00 0.183E+00 -.372E+00
   -.159E+01 0.917E+01 0.285E+02   0.164E+01 -.993E+01 -.281E+02   -.173E-01 0.545E+00 -.282E+00
   -.158E+01 -.102E+02 0.307E+02   0.110E+01 0.974E+01 -.302E+02   0.336E+00 0.329E+00 -.393E+00
   0.452E+01 -.661E+01 0.312E+02   -.480E+01 0.640E+01 -.306E+02   0.207E+00 0.157E+00 -.454E+00
   0.495E+01 0.206E+01 0.242E+02   -.525E+01 -.201E+01 -.237E+02   0.224E+00 -.167E-01 -.396E+00
   0.269E+01 -.497E+01 0.282E+02   -.321E+01 0.458E+01 -.277E+02   0.359E+00 0.279E+00 -.377E+00
   0.153E+02 -.148E+02 0.262E+02   -.152E+02 0.140E+02 -.257E+02   -.872E-01 0.550E+00 -.343E+00
   -.466E-01 0.205E+01 -.198E+02   0.286E+00 -.173E+01 0.195E+02   -.178E+00 -.241E+00 0.257E+00
   -.810E+00 0.842E+01 -.277E+02   0.107E+01 -.811E+01 0.273E+02   -.191E+00 -.228E+00 0.340E+00
   -.315E+01 0.729E+01 -.279E+02   0.345E+01 -.724E+01 0.272E+02   -.217E+00 -.417E-01 0.514E+00
   -.357E+01 0.512E+01 -.259E+02   0.389E+01 -.487E+01 0.254E+02   -.234E+00 -.186E+00 0.405E+00
   -.734E+01 0.229E+01 -.224E+02   0.771E+01 -.194E+01 0.220E+02   -.272E+00 -.259E+00 0.335E+00
   -.154E+02 0.154E+02 -.488E+02   0.156E+02 -.149E+02 0.484E+02   -.164E+00 -.334E+00 0.268E+00
   -.401E+01 0.772E+01 -.266E+02   0.435E+01 -.746E+01 0.260E+02   -.252E+00 -.193E+00 0.410E+00
   -.310E+01 -.949E+01 -.330E+02   0.349E+01 0.919E+01 0.323E+02   -.283E+00 0.195E+00 0.529E+00
   -.134E+02 -.486E+01 -.577E+01   0.125E+02 0.450E+01 0.490E+01   0.905E+00 0.396E+00 0.909E+00
   -.113E+02 -.764E+01 -.658E+01   0.106E+02 0.695E+01 0.572E+01   0.759E+00 0.753E+00 0.895E+00
   -.121E+02 -.726E+01 -.605E+01   0.114E+02 0.652E+01 0.526E+01   0.789E+00 0.807E+00 0.819E+00
   -.112E+02 -.780E+01 -.477E+01   0.106E+02 0.714E+01 0.407E+01   0.548E+00 0.714E+00 0.717E+00
   -.118E+02 -.570E+01 -.654E+01   0.118E+02 0.617E+01 0.625E+01   0.382E-01 -.474E+00 0.296E+00
   -.120E+02 -.612E+01 -.520E+01   0.113E+02 0.548E+01 0.441E+01   0.781E+00 0.698E+00 0.824E+00
   -.115E+02 -.675E+01 -.564E+01   0.107E+02 0.612E+01 0.492E+01   0.797E+00 0.689E+00 0.744E+00
   0.126E+02 0.808E+01 0.643E+01   -.118E+02 -.741E+01 -.561E+01   -.789E+00 -.724E+00 -.855E+00
   0.129E+02 0.537E+01 0.562E+01   -.121E+02 -.477E+01 -.483E+01   -.792E+00 -.653E+00 -.824E+00
   0.147E+02 0.710E+01 0.911E+01   -.142E+02 -.641E+01 -.882E+01   -.583E+00 -.757E+00 -.295E+00
   0.130E+02 0.861E+01 0.551E+01   -.123E+02 -.795E+01 -.464E+01   -.762E+00 -.713E+00 -.909E+00
   0.117E+02 0.703E+01 0.490E+01   -.109E+02 -.634E+01 -.415E+01   -.850E+00 -.753E+00 -.779E+00
   0.956E+01 0.215E+01 0.254E+01   -.879E+01 -.153E+01 -.172E+01   -.809E+00 -.686E+00 -.858E+00
   0.117E+02 0.699E+01 0.723E+01   -.109E+02 -.632E+01 -.640E+01   -.877E+00 -.731E+00 -.866E+00
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   -.106E+03 0.407E+02 -.898E+01   0.126E+03 -.472E+02 0.125E+02   -.162E+02 0.535E+01 -.281E+01
   -.668E+02 0.126E+03 0.436E+02   0.876E+02 -.133E+03 -.408E+02   -.169E+02 0.624E+01 -.236E+01
   -.109E+03 0.424E+02 -.544E+01   0.129E+03 -.493E+02 0.905E+01   -.162E+02 0.563E+01 -.291E+01
   -.109E+03 0.415E+02 -.432E+01   0.129E+03 -.480E+02 0.770E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.882E+01   0.128E+03 -.490E+02 0.123E+02   -.163E+02 0.537E+01 -.277E+01
   -.110E+03 0.446E+02 -.481E+01   0.131E+03 -.515E+02 0.822E+01   -.167E+02 0.562E+01 -.275E+01
   -.109E+03 0.440E+02 -.644E+01   0.129E+03 -.498E+02 0.958E+01   -.162E+02 0.475E+01 -.252E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.470E+01 0.242E+01
   0.110E+03 -.356E+02 0.418E+01   -.130E+03 0.418E+02 -.780E+01   0.162E+02 -.505E+01 0.293E+01
   0.108E+03 -.394E+02 0.699E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.263E+01
   0.108E+03 -.430E+02 0.591E+01   -.128E+03 0.493E+02 -.948E+01   0.163E+02 -.517E+01 0.288E+01
   0.106E+03 -.449E+02 0.913E+01   -.126E+03 0.517E+02 -.126E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.396E+02 0.118E+01   -.125E+03 0.468E+02 -.423E+01   0.161E+02 -.587E+01 0.245E+01
   0.107E+03 -.410E+02 0.594E+01   -.127E+03 0.475E+02 -.930E+01   0.163E+02 -.534E+01 0.271E+01
   0.104E+03 -.465E+02 0.432E+01   -.124E+03 0.532E+02 -.785E+01   0.161E+02 -.540E+01 0.285E+01
   -.678E+02 -.566E+02 0.742E+02   0.819E+02 0.627E+02 -.879E+02   -.114E+02 -.491E+01 0.111E+02
   -.724E+02 -.473E+02 0.733E+02   0.863E+02 0.537E+02 -.868E+02   -.112E+02 -.518E+01 0.109E+02
   -.727E+02 -.352E+02 0.719E+02   0.866E+02 0.424E+02 -.857E+02   -.113E+02 -.585E+01 0.112E+02
   -.740E+02 -.486E+02 0.784E+02   0.875E+02 0.556E+02 -.919E+02   -.109E+02 -.573E+01 0.109E+02
   -.766E+02 -.521E+02 0.739E+02   0.903E+02 0.584E+02 -.871E+02   -.111E+02 -.510E+01 0.107E+02
   -.757E+02 -.454E+02 0.739E+02   0.896E+02 0.519E+02 -.876E+02   -.113E+02 -.522E+01 0.111E+02
   -.735E+02 -.448E+02 0.721E+02   0.873E+02 0.515E+02 -.852E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.508E+02 0.776E+02   0.882E+02 0.581E+02 -.910E+02   -.115E+02 -.585E+01 0.108E+02
   0.776E+02 0.456E+02 -.726E+02   -.917E+02 -.523E+02 0.863E+02   0.114E+02 0.543E+01 -.110E+02
   0.887E+02 0.486E+02 -.769E+02   -.102E+03 -.556E+02 0.891E+02   0.110E+02 0.565E+01 -.987E+01
   0.734E+02 0.510E+02 -.726E+02   -.874E+02 -.576E+02 0.860E+02   0.113E+02 0.536E+01 -.109E+02
   0.729E+02 0.493E+02 -.743E+02   -.867E+02 -.561E+02 0.876E+02   0.112E+02 0.552E+01 -.108E+02
   0.723E+02 0.464E+02 -.752E+02   -.859E+02 -.534E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.619E+02 0.454E+02 -.810E+02   -.762E+02 -.519E+02 0.951E+02   0.116E+02 0.529E+01 -.114E+02
   0.734E+02 0.478E+02 -.744E+02   -.872E+02 -.541E+02 0.879E+02   0.112E+02 0.516E+01 -.109E+02
   0.741E+02 0.458E+02 -.767E+02   -.880E+02 -.523E+02 0.903E+02   0.112E+02 0.530E+01 -.110E+02
   -.301E+02 -.208E+02 -.145E+02   0.304E+02 0.201E+02 0.151E+02   -.133E+00 0.698E+00 -.345E+00
 -----------------------------------------------------------------------------------------------
   0.200E+00 -.165E+01 0.148E+01   0.654E-12 -.462E-13 -.409E-12   0.332E+00 0.108E+01 -.106E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59929      2.71078      4.97914         0.002829      0.034890     -0.003884
      1.61072     -1.00059     11.88285        -0.003950      0.001025      0.004922
      1.84728     10.12030      4.95477         0.024848     -0.021176     -0.003852
     -0.21238      6.49035     11.87266        -0.028678     -0.012988      0.003146
     10.92749      2.64887      4.98755        -0.000424      0.001441      0.005354
      8.94904     -0.97208     11.85554         0.003639      0.020414     -0.007185
      9.10774     10.13359      4.98885        -0.020207     -0.011912      0.004197
      7.18894      6.47273     11.83942         0.038756     -0.025465      0.003431
     -0.06521      1.23015      1.91393        -0.002565     -0.004027      0.015874
     -2.03755     -2.43526      8.79656        -0.000701      0.002807      0.001772
     -1.87060      8.70886      1.87724         0.003531     -0.009888     -0.002294
     -3.84924      5.08645      8.78071         0.002103     -0.003340     -0.006354
      7.27071      1.22693      1.91781         0.005464      0.001670      0.005541
      5.29469     -2.40859      8.81388         0.003199      0.004116      0.016781
      5.46915      8.73484      1.89277         0.001194     -0.003133     -0.002343
      3.47996      5.03466      8.76733         0.007638     -0.031817     -0.005204
      1.85476     -5.25282     12.34134        -0.006362     -0.001960      0.003755
      2.03419      5.94890      5.46972         0.000019      0.004394      0.001489
      0.05510      2.29451     12.33864         0.001258     -0.001291      0.002608
     11.18836     -1.59467      5.45791        -0.003682      0.000693     -0.000360
      9.20384     -5.19990     12.34895         0.000175      0.004255     -0.002431
      9.36166      5.93490      5.46129         0.001381      0.001554      0.001716
      7.38090      2.28229     12.34218        -0.001035     -0.000012      0.001227
     -0.29728      5.45159      1.41880         0.000385     -0.001173     -0.003046
     -2.27960      1.81281      8.29821        -0.000997     -0.000972      0.000988
     -2.12490     12.95856      1.38853        -0.005348     -0.003454     -0.001903
     -4.09178      9.29970      8.30077         0.000891      0.003290     -0.001917
      7.02025      5.44431      1.42722         0.000088      0.000101     -0.000363
      5.04273      1.78499      8.30404         0.001104     -0.003912     -0.003218
      5.22663     12.96449      1.41918        -0.002134      0.000100     -0.000415
      3.23690      9.35787      8.26580         0.008881      0.006896      0.004309
      3.82945      5.40316      1.16949        -0.010725     -0.006767      0.008742
      1.84086      1.76451      8.06290         0.006385     -0.003120     -0.005338
      2.03089     12.90069      1.17058        -0.003063     -0.005661      0.006737
      0.02957      9.28689      8.03646         0.006858      0.000771      0.007205
     11.15821      5.39648      1.17093         0.004440      0.000557     -0.005787
      9.18529      1.74651      8.06246         0.005580     -0.011043     -0.007056
      9.34631     12.91548      1.16424         0.001436     -0.005962     -0.003546
      7.36914      9.24397      8.06009        -0.010991     -0.000947      0.002609
     -0.28675     -1.50843      5.71892         0.006384     -0.001492     -0.012319
     -2.26910     -5.16900     12.56601        -0.000859      0.000608     -0.000597
     -2.09661      5.98648      5.70491         0.006769      0.008655     -0.004450
     -4.07417      2.33810     12.58283        -0.001891      0.000236      0.008654
      7.11598     -1.53079      5.71395        -0.005064     -0.001367      0.001687
      5.03407     -5.17133     12.60084         0.007418     -0.001484      0.000019
      5.22828      5.98534      5.71338         0.002637      0.001705      0.000880
      3.24856      2.33907     12.58295         0.007351      0.002238     -0.000045
      3.77398      2.43167      1.05446        -0.013537     -0.004323      0.010914
      1.74628     -1.22062      8.03062         0.004510     -0.004921     -0.008006
      1.97552      9.92626      1.07414        -0.006985     -0.004450      0.005026
     -0.01841      6.29862      7.95588         0.013320     -0.000411     -0.008920
     11.09681      2.40166      1.08306         0.010299     -0.003628     -0.010478
      9.16987     -1.23276      7.96625        -0.006172      0.003998      0.006024
      9.30214      9.92677      1.07458         0.000584      0.003621      0.003010
      7.31481      6.26815      7.95627        -0.005679      0.005028      0.000219
     -0.23112      1.46796      5.80849         0.010313      0.006634     -0.014043
     -2.22380     -2.18671     12.67754        -0.001373     -0.004881      0.005791
     -2.05253      8.96509      5.80388         0.012964      0.009538     -0.004924
     -4.02377      5.31582     12.67865        -0.012050     -0.006651      0.010480
      7.08945      1.45175      5.81628        -0.000714      0.000018      0.000537
      5.09934     -2.19421     12.69124         0.005899      0.001483     -0.008451
      5.29492      8.96948      5.79856        -0.003409     -0.003188     -0.000119
      3.29439      5.31637     12.68363         0.002992      0.006679     -0.004583
      3.62341     -0.19375      2.67146        -0.007331     -0.000892      0.004544
      1.63301     -3.85251      9.63395        -0.006180     -0.000027     -0.002701
      1.83203      7.31969      2.74334        -0.002048     -0.001318     -0.000657
     -0.15247      3.69333      9.62368         0.005267     -0.003720     -0.001997
     10.95678     -0.20602      2.74612         0.004469     -0.000817      0.001679
      8.98245     -3.84533      9.60654        -0.005188      0.008931     -0.002440
      9.15626      7.31535      2.74354         0.008051      0.010430      0.012098
      7.17364      3.65764      9.62558         0.003744      0.004101     -0.000277
     -0.09179      4.07277      4.13715         0.000275      0.005385     -0.004749
     -2.07549      0.42411     11.01160        -0.004287     -0.003375      0.002095
     -1.95505     11.56411      4.10782         0.002624      0.007266     -0.002446
     -3.87906      7.92579     11.01368        -0.003709     -0.001608     -0.003174
      7.22607      4.06248      4.14500        -0.000020      0.000518      0.003212
      5.24790      0.41304     11.02198         0.000771      0.001130      0.001536
      5.48308     11.57374      4.12486        -0.005755     -0.002617      0.000397
      3.40362      7.93096     11.02730        -0.001540      0.004884      0.001597
     -1.79853     -1.97763      5.84253        -0.008612      0.001233      0.003816
     -3.79744     -5.62195     12.70190         0.001954      0.002760     -0.000849
     -3.62162      5.54360      5.84228         0.001207      0.006102     -0.000424
     -5.60084      1.89647     12.72054         0.000659      0.000308     -0.001969
      5.59877     -2.02559      5.87145         0.003834      0.007237      0.003021
      3.52049     -5.63982     12.72983        -0.016584      0.003240      0.008295
      3.69974      5.54771      5.85530        -0.001555     -0.000659     -0.003257
      1.72241      1.90061     12.71897        -0.004359     -0.001835      0.000634
      5.35591      5.84168      1.03506         0.009613     -0.001521      0.004344
      3.37460      2.17728      7.92567        -0.001916      0.002976      0.000787
      3.55483     13.34620      1.04566        -0.002236     -0.000555     -0.002657
      1.56602      9.70788      7.90672        -0.001641     -0.000875      0.008954
     12.68449      5.83832      1.03516         0.000827      0.004463     -0.004278
     10.70451      2.20695      7.91216         0.004315      0.000434      0.000036
     10.86924     13.36690      1.01361         0.000267      0.000694     -0.006078
      8.89199      9.69159      7.92652         0.004204      0.000536     -0.000099
      3.89138      1.36704      2.28381        -0.008036      0.000145      0.003820
      1.83692     -2.26224      9.26324        -0.003310     -0.004395      0.006656
      2.09876      8.88519      2.31479         0.003388     -0.003527     -0.004198
      0.10122      5.26595      9.20543         0.002887     -0.008375      0.000782
     11.22469      1.36186      2.31942        -0.003291     -0.000943      0.001350
      9.27860     -2.28679      9.20051         0.007317      0.009748     -0.001606
      9.41940      8.88269      2.31375         0.001163     -0.004653     -0.001089
      7.44099      5.22158      9.19195        -0.000725     -0.007309      0.002940
     -0.34615      2.50490      4.56454        -0.002128      0.003122      0.006902
     -2.34327     -1.14198     11.44088         0.003770      0.001657      0.000278
     -2.19161     10.01389      4.55917         0.007719      0.002185      0.006546
     -4.16125      6.36639     11.44935         0.003321     -0.002888     -0.008681
      6.96428      2.49608      4.57861         0.002159      0.002196     -0.002574
      4.97500     -1.15140     11.45296        -0.002628     -0.000653      0.002029
      5.18873     10.01544      4.56085        -0.001314      0.000067     -0.003129
      3.18237      6.37408     11.43865        -0.004866     -0.004349      0.004371
      5.03740      2.33858      0.10637         0.002387     -0.008869     -0.002174
      3.05287     -1.33502      7.11611        -0.006647     -0.009209      0.004100
      3.23516      9.86140      0.11273         0.006211     -0.001586     -0.008133
      1.24977      6.22294      7.00274        -0.001322      0.001733      0.007617
     12.34814      2.28941      0.10133        -0.011800     -0.006140      0.004216
     10.41830     -1.33107      6.99628         0.004154      0.006859     -0.008107
     10.56353      9.84488      0.11595         0.003380     -0.000434     -0.001636
      8.56945      6.20041      6.98979         0.004829     -0.000728     -0.004587
     -1.48950      1.54518      6.76838        -0.006333      0.002297      0.009500
     -3.48278     -2.11722     13.64235        -0.001588     -0.004020     -0.005044
     -3.30782      9.04419      6.76582         0.000376      0.010849      0.003022
     -5.28818      5.38504     13.63595         0.004129     -0.000012     -0.014852
      5.82022      1.51193      6.76819         0.000327     -0.001498     -0.002504
      3.84639     -2.12626     13.65880        -0.010385      0.003491      0.008080
      4.02612      9.06463      6.75266         0.004151     -0.003065     -0.005204
      2.03224      5.41585     13.63408        -0.006655     -0.002429      0.003403
      4.85823     -1.08372      2.12206        -0.004413     -0.003453     -0.007437
      2.87903     -4.67241      8.96808         0.001123     -0.002975      0.004775
      3.05700      6.44732      2.11744         0.004826     -0.009819      0.004274
      1.08542      2.84163      8.98670        -0.001109     -0.000677      0.007665
     12.18284     -1.07398      2.11446        -0.002472      0.003061      0.004056
     10.19368     -4.74867      9.01051         0.004310     -0.004949     -0.010111
     10.38363      6.43996      2.11840        -0.001074     -0.002263      0.000204
      8.40235      2.77997      9.01352        -0.003635      0.008824      0.006367
     -1.32422      4.93819      4.75948         0.000079      0.011885     -0.005509
     -3.30663      1.29029     11.63575         0.005724     -0.007758     -0.005387
     -3.09776     12.48721      4.77373        -0.007074      0.010785     -0.000268
     -5.10173      8.81639     11.62496         0.001011     -0.007169     -0.000172
      5.99447      4.93096      4.77007         0.002556     -0.005681     -0.003670
      4.02218      1.29324     11.63690        -0.000811      0.002247     -0.002626
      4.28260     12.47801      4.75360        -0.006566     -0.003244     -0.000253
      2.21115      8.81327     11.64914        -0.015792      0.004103      0.011490
      3.69053     -0.20508      4.29673        -0.004042     -0.003101     -0.002580
      1.73923     -3.92501     11.22541        -0.005387     -0.001102      0.008048
      1.92008      7.27809      4.34271        -0.000273      0.002287      0.001712
     -0.06167      3.63337     11.22116         0.002475     -0.001265      0.000002
     11.04615     -0.25975      4.34249        -0.004162     -0.000159     -0.000008
      9.03391     -3.90940     11.20873         0.003578      0.003430     -0.000494
      9.24522      7.27007      4.34167        -0.000854     -0.000480     -0.005005
      7.25179      3.61848     11.22473         0.000035      0.000511     -0.002835
     -0.17429      4.11581      2.53780        -0.000850      0.001709     -0.001010
     -2.15675      0.47524      9.41370         0.000742     -0.001693      0.002400
     -2.02050     11.63067      2.52008        -0.006157     -0.001048     -0.009676
     -3.95829      7.96488      9.41617        -0.000167      0.001021     -0.004624
      7.13459      4.10755      2.54657         0.002172     -0.000023     -0.002676
      5.16616      0.45131      9.42270        -0.001014     -0.001826     -0.005461
      5.38321     11.62522      2.52856        -0.006379      0.000775      0.000438
      3.39656      8.03067      9.42833         0.010384      0.011473      0.005040
      3.66938      3.89223      1.75418         0.001769     -0.003528      0.005524
      1.65237      0.26527      8.67225         0.003733      0.000829     -0.003505
      1.86058     11.39922      1.76372        -0.001080      0.003596     -0.003502
     -0.13447      7.78147      8.62487         0.002897      0.000394      0.007019
     11.01212      3.87980      1.74594         0.006960      0.000230     -0.007342
      9.06196      0.23521      8.65227        -0.002132      0.005450     -0.000068
      9.19904     11.40706      1.74666        -0.000696     -0.000326     -0.002986
      7.20308      7.73841      8.64959        -0.000951      0.004993     -0.001408
     -0.12048     -0.00787      5.12613        -0.004785      0.005221      0.002259
     -2.12484     -3.65954     11.98521         0.006160     -0.000913     -0.001490
     -1.93564      7.49751      5.11862         0.003008      0.013530      0.004522
     -3.90865      3.84599     11.99649         0.001537      0.000323     -0.001554
      7.20273     -0.02147      5.12685         0.006001      0.001179     -0.003435
      5.20314     -3.67207     12.00782        -0.004306      0.000330      0.004374
      5.38768      7.49337      5.12646         0.003235     -0.004043     -0.000344
      3.40410      3.85144     11.99492        -0.002142      0.001676     -0.000171
      1.31238      4.54208      4.73307         0.002232      0.005885      0.000115
     -0.66957      0.88869     11.60476         0.002777     -0.000369      0.002481
     -0.49743     11.99207      4.68448         0.001695      0.006438     -0.010572
     -2.47022      8.37572     11.61221         0.002738      0.000433      0.000655
      8.63512      4.52807      4.72871         0.001849      0.000005      0.000368
      6.65807      0.87307     11.60908        -0.001648      0.002229     -0.001339
      6.89578     12.02036      4.71599        -0.005624     -0.000592      0.002361
      4.84185      8.41193     11.59014        -0.003315      0.001635      0.008465
      2.21304     -0.67471      2.12552        -0.004856     -0.003506     -0.006193
      0.23588     -4.33268      9.03618         0.000700      0.001727      0.003201
      0.42199      6.85758      2.15735         0.001361     -0.002482     -0.002690
     -1.55518      3.22051      9.03132         0.002701     -0.001724      0.002105
      9.54785     -0.66256      2.15334        -0.005618     -0.003630     -0.003412
      7.56609     -4.28930      9.01609         0.004232      0.014827     -0.008384
      7.74697      6.85085      2.15908        -0.006203     -0.005142     -0.003995
      5.76632      3.19466      9.03211        -0.000233     -0.004575     -0.001909
      1.17087      1.76624      6.57821         0.000518      0.005801     -0.000641
     -0.82366     -1.88511     13.44815        -0.001784     -0.003471      0.007259
     -0.65065      9.30893      6.55459         0.009144      0.002782      0.009036
     -2.62968      5.63509     13.45536         0.003473     -0.002693     -0.002731
      8.48566      1.75393      6.59006        -0.001629      0.003515      0.001359
      6.50480     -1.89104     13.45084        -0.002575      0.003044     -0.002629
      6.68493      9.27200      6.58272         0.004809     -0.000003      0.001177
      4.69107      5.64716     13.44251        -0.008229      0.001773     -0.002903
      2.37511      2.11439      0.29047        -0.001788     -0.001857      0.000295
      0.39164     -1.53379      7.19824        -0.002056      0.000897      0.000370
      0.57611      9.61881      0.30568        -0.002035     -0.004089     -0.003638
     -1.41019      5.97533      7.18235         0.002243      0.001466     -0.001983
      9.70048      2.09310      0.31147        -0.009921     -0.000740      0.005045
      7.77490     -1.54186      7.19605         0.000039      0.001998     -0.000144
      7.90230      9.62595      0.30276        -0.001443     -0.002380     -0.004803
      5.91069      5.96367      7.19288        -0.000595     -0.002040     -0.002570
      3.85272     -1.58009      5.49152        -0.001644     -0.002202     -0.001620
 -----------------------------------------------------------------------------------
    total drift:                                0.037078      0.035611     -0.036098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18734811 eV

  energy  without entropy=    -2095.15913863  energy(sigma->0) =    -2095.17324337

 d Force = 0.5030319E-03[ 0.395E-03, 0.611E-03]  d Energy = 0.5103864E-03-0.735E-05
 d Force =-0.1354649E+00[-0.137E+00,-0.134E+00]  d Ewald  =-0.1354644E+00-0.560E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9384: real time      2.9508


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.106E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4181
 eigenvalue spectrum of G is  3.9656  0.2215  0.0674


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0420
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7336: real time      0.7369
    POTLOK:  cpu time      2.9357: real time      2.9467
    EDDIAG:  cpu time     83.2278: real time     83.6402
    CHARGE:  cpu time      0.2646: real time      0.2661
 writing wavefunctions
     LOOP+:  cpu time   1978.6677: real time   1997.8253


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2459
    SETDIJ:  cpu time      2.6879: real time      2.6989
    TRIAL :  cpu time     88.7255: real time     89.2049
    CORREC:  cpu time     86.6150: real time     87.1086
    CHARGE:  cpu time      0.2574: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    178.5452: real time    179.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3178735E-02  (-0.2874056E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9848386 magnetization       3.5731885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.82057793
  -exchange      EXHF   =      4799.96598221
  -V(xc)+E(xc)   XCENC  =      1967.00472298
  PAW double counting   =    318901.50309371  -318023.98267884
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.16288157
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18416881 eV

  energy without entropy =    -2095.15595933  energy(sigma->0) =    -2095.17006407
  exchange ACFDT corr.  =        -0.61688173  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2465
    SETDIJ:  cpu time      2.6918: real time      2.7027
    TRIAL :  cpu time     85.6719: real time     86.1606
    CORREC:  cpu time     86.6801: real time     87.1425
    CHARGE:  cpu time      0.2580: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.5581: real time    176.5252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2880979E-02  (-0.5535942E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851014 magnetization       3.5731832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.69082731
  -exchange      EXHF   =      4799.95923765
  -V(xc)+E(xc)   XCENC  =      1967.00150120
  PAW double counting   =    318891.77250423  -318014.25097854
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.28665766
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18704979 eV

  energy without entropy =    -2095.15884031  energy(sigma->0) =    -2095.17294505
  exchange ACFDT corr.  =        -0.61702530  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2450
    SETDIJ:  cpu time      2.6895: real time      2.6997
    TRIAL :  cpu time     85.6980: real time     86.1495
    CORREC:  cpu time     86.7596: real time     87.2015
    CHARGE:  cpu time      0.2616: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    175.6533: real time    176.5719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5538137E-03  (-0.8504612E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850810 magnetization       3.5731678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.75464929
  -exchange      EXHF   =      4799.96384329
  -V(xc)+E(xc)   XCENC  =      1967.00389022
  PAW double counting   =    318896.83466256  -318019.31442779
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22909324
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18760360 eV

  energy without entropy =    -2095.15939412  energy(sigma->0) =    -2095.17349886
  exchange ACFDT corr.  =        -0.61696635  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2462
    SETDIJ:  cpu time      2.6951: real time      2.7057
    TRIAL :  cpu time     85.5642: real time     86.0074
    CORREC:  cpu time     86.5224: real time     87.0012
    CHARGE:  cpu time      0.2617: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    175.2894: real time    176.2362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8491635E-04  (-0.2117749E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850351 magnetization       3.5731696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.75329270
  -exchange      EXHF   =      4799.96313795
  -V(xc)+E(xc)   XCENC  =      1967.00363378
  PAW double counting   =    318897.98067402  -318020.46044074
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22957146
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18768852 eV

  energy without entropy =    -2095.15947904  energy(sigma->0) =    -2095.17358378
  exchange ACFDT corr.  =        -0.61693184  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2450
    SETDIJ:  cpu time      2.6966: real time      2.7082
    TRIAL :  cpu time     90.6982: real time     92.4407
    CORREC:  cpu time     86.6802: real time     87.1362
    CHARGE:  cpu time      0.2569: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    180.5815: real time    182.7963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2114315E-04  (-0.5485352E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850342 magnetization       3.5731727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.74954136
  -exchange      EXHF   =      4799.96256715
  -V(xc)+E(xc)   XCENC  =      1967.00340071
  PAW double counting   =    318896.86217356  -318019.34195608
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23252428
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18770966 eV

  energy without entropy =    -2095.15950018  energy(sigma->0) =    -2095.17360492
  exchange ACFDT corr.  =        -0.61691642  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2460
    SETDIJ:  cpu time      2.6959: real time      2.7070
    TRIAL :  cpu time    125.8839: real time    126.5372
    CORREC:  cpu time     87.4230: real time     87.8905
    CHARGE:  cpu time      0.2676: real time      0.2688
    --------------------------------------------
      LOOP:  cpu time    216.5161: real time    217.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5451373E-05  (-0.1863792E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850401 magnetization       3.5731717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.74916542
  -exchange      EXHF   =      4799.96250982
  -V(xc)+E(xc)   XCENC  =      1967.00340028
  PAW double counting   =    318895.50842857  -318017.98827838
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23278063
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18771511 eV

  energy without entropy =    -2095.15950563  energy(sigma->0) =    -2095.17361037
  exchange ACFDT corr.  =        -0.61690402  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2463
    SETDIJ:  cpu time      2.6958: real time      2.7062
    TRIAL :  cpu time     85.5329: real time     85.9717
    CORREC:  cpu time     89.2992: real time     89.7972
    CHARGE:  cpu time      0.2592: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    178.0335: real time    178.9962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843859E-05  (-0.7674984E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850370 magnetization       3.5731686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.75069283
  -exchange      EXHF   =      4799.96260736
  -V(xc)+E(xc)   XCENC  =      1967.00347005
  PAW double counting   =    318894.86704841  -318017.34690024
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23142033
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18771696 eV

  energy without entropy =    -2095.15950748  energy(sigma->0) =    -2095.17361222
  exchange ACFDT corr.  =        -0.61689291  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2434
    SETDIJ:  cpu time      2.6885: real time      2.6992
    TRIAL :  cpu time     86.2930: real time     86.7522
    CORREC:  cpu time     86.6025: real time     87.0561
    EDDIAG:  cpu time     83.2914: real time     83.7225
    CHARGE:  cpu time      0.3099: real time      0.3112
    --------------------------------------------
      LOOP:  cpu time    259.4283: real time    260.7979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7627541E-06  (-0.3953464E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850300 magnetization       3.5731661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.44133898
  -Hartree energ DENC   =    -27112.75172400
  -exchange      EXHF   =      4799.96254067
  -V(xc)+E(xc)   XCENC  =      1967.00349777
  PAW double counting   =    318894.89556460  -318017.37538760
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23046272
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18771772 eV

  energy without entropy =    -2095.15950824  energy(sigma->0) =    -2095.17361298
  exchange ACFDT corr.  =        -0.61688454  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9049


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2724       2  -5.0962       3  -5.2810       4  -5.1705       5  -5.1254
       6  -5.1741       7  -5.1369       8  -5.2773       9  -5.2541      10  -5.1535
      11  -5.1701      12  -5.0914      13  -5.1973      14  -5.2170      15  -5.1095
      16  -5.2703      17 -70.7248      18 -70.7471      19 -70.6973      20 -70.7320
      21 -71.2100      22 -70.6893      23 -70.7049      24 -70.7324      25 -70.6889
      26 -70.8872      27 -70.7351      28 -70.7012      29 -70.7373      30 -70.7801
      31 -71.0818      32 -81.9803      33 -82.0286      34 -82.0811      35 -82.0989
      36 -82.0048      37 -81.9659      38 -82.0315      39 -82.0183      40 -82.0981
      41 -82.0844      42 -81.9705      43 -81.9471      44 -82.0706      45 -82.1570
      46 -81.9871      47 -81.9807      48 -82.0620      49 -82.1379      50 -81.9644
      51 -81.9911      52 -82.1445      53 -81.9968      54 -81.9571      55 -81.9599
      56 -81.9804      57 -81.9795      58 -82.0925      59 -82.0072      60 -81.9984
      61 -81.9871      62 -82.0406      63 -82.1317      64 -82.0248      65 -81.6600
      66 -81.6258      67 -81.6182      68 -81.6594      69 -81.8253      70 -81.6045
      71 -81.6180      72 -81.6272      73 -81.5726      74 -82.0672      75 -81.6515
      76 -81.6134      77 -81.6233      78 -81.6624      79 -82.2905      80 -63.4593
      81 -63.6357      82 -63.3740      83 -63.3863      84 -63.8246      85 -63.5218
      86 -63.4287      87 -63.3792      88 -63.3923      89 -63.4455      90 -63.4760
      91 -63.6085      92 -63.4202      93 -63.3744      94 -63.5002      95 -63.4261
      96 -64.5143      97 -64.3327      98 -64.2382      99 -64.2343     100 -64.3133
     101 -64.3620     102 -64.2142     103 -64.2325     104 -64.2409     105 -64.2077
     106 -64.5683     107 -64.2648     108 -64.2379     109 -64.2463     110 -64.2907
     111 -64.6711     112 -63.3837     113 -63.8749     114 -63.2960     115 -63.3453
     116 -63.7249     117 -63.3465     118 -63.2938     119 -63.2937     120 -63.3051
     121 -63.3307     122 -63.3792     123 -63.4052     124 -63.3491     125 -63.3069
     126 -63.4813     127 -63.4092     128 -64.3888     129 -64.2029     130 -64.1206
     131 -64.1476     132 -64.1614     133 -64.2397     134 -64.1212     135 -64.1052
     136 -64.1094     137 -64.0771     138 -64.4375     139 -64.1846     140 -64.1223
     141 -64.1165     142 -64.2081     143 -64.5758     144 -64.3027     145 -63.1048
     146 -63.1096     147 -63.0796     148 -63.1152     149 -63.4577     150 -63.0585
     151 -63.0888     152 -63.1045     153 -63.0406     154 -63.4120     155 -63.1025
     156 -63.0741     157 -63.1004     158 -63.1271     159 -64.1133     160 -64.1793
     161 -64.2642     162 -64.1756     163 -64.1799     164 -64.2244     165 -64.1447
     166 -64.1421     167 -64.1530     168 -64.2015     169 -64.1745     170 -64.1621
     171 -64.1220     172 -64.2144     173 -64.2212     174 -64.1523     175 -64.1996
     176 -63.0981     177 -63.0326     178 -64.3663     179 -63.1211     180 -63.0560
     181 -63.0743     182 -63.1143     183 -64.5885     184 -63.4006     185 -63.1097
     186 -63.0849     187 -63.0543     188 -63.1162     189 -63.3563     190 -63.0478
     191 -63.0925     192 -64.2413     193 -64.2118     194 -64.3130     195 -64.2862
     196 -64.2166     197 -64.2167     198 -64.2594     199 -64.3156     200 -64.3047
     201 -64.3777     202 -64.1884     203 -64.1999     204 -64.3760     205 -64.2842
     206 -64.1930     207 -64.2075     208 -42.7136



 E-fermi :  -1.2751     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2474263894

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8218      1.00000
      2     -23.7548      1.00000
      3     -23.7163      1.00000
      4     -23.6946      1.00000
      5     -23.5970      1.00000
      6     -23.5872      1.00000
      7     -23.5528      1.00000
      8     -23.5484      1.00000
      9     -23.4706      1.00000
     10     -23.3778      1.00000
     11     -23.3375      1.00000
     12     -23.2859      1.00000
     13     -23.2728      1.00000
     14     -23.2553      1.00000
     15     -23.2439      1.00000
     16     -23.2232      1.00000
     17     -23.0495      1.00000
     18     -23.0285      1.00000
     19     -23.0164      1.00000
     20     -22.9957      1.00000
     21     -22.9907      1.00000
     22     -22.9810      1.00000
     23     -22.9635      1.00000
     24     -22.9561      1.00000
     25     -22.9524      1.00000
     26     -22.9440      1.00000
     27     -22.9288      1.00000
     28     -22.9247      1.00000
     29     -22.7040      1.00000
     30     -22.6212      1.00000
     31     -22.5765      1.00000
     32     -22.5472      1.00000
     33     -22.4494      1.00000
     34     -22.4004      1.00000
     35     -22.3722      1.00000
     36     -22.3442      1.00000
     37     -22.3384      1.00000
     38     -22.3367      1.00000
     39     -22.3166      1.00000
     40     -22.3105      1.00000
     41     -22.2964      1.00000
     42     -22.2880      1.00000
     43     -22.2727      1.00000
     44     -22.2583      1.00000
     45     -22.1423      1.00000
     46     -21.9784      1.00000
     47     -21.9420      1.00000
     48     -21.9045      1.00000
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    638       9.8418      0.00000
    639       9.8669      0.00000
    640       9.8857      0.00000
    641       9.9257      0.00000
    642       9.9275      0.00000
    643       9.9422      0.00000
    644       9.9776      0.00000
    645       9.9854      0.00000
    646      10.0327      0.00000
    647      10.0835      0.00000
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    649      10.1209      0.00000
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    661      10.3416      0.00000
    662      10.3574      0.00000
    663      10.3805      0.00000
    664      10.3861      0.00000
    665      10.4083      0.00000
    666      10.4172      0.00000
    667      10.4962      0.00000
    668      10.5189      0.00000
    669      10.5337      0.00000
    670      10.5521      0.00000
    671      10.5570      0.00000
    672      10.5594      0.00000
    673      10.5666      0.00000
    674      10.5871      0.00000
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    695      11.0107      0.00000
    696      11.0147      0.00000
    697      11.0244      0.00000
    698      11.0436      0.00000
    699      11.1066      0.00000
    700      11.1750      0.00000
    701      11.1757      0.00000
    702      11.1926      0.00000
    703      11.2038      0.00000
    704      11.2145      0.00000
    705      11.2329      0.00000
    706      11.2591      0.00000
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    730      11.7471      0.00000
    731      11.8069      0.00000
    732      11.8113      0.00000
    733      11.8371      0.00000
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    736      11.8530      0.00000
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    765      12.2585      0.00000
    766      12.2842      0.00000
    767      12.3010      0.00000
    768      12.3896      0.00000
 Fermi energy:        -1.2750986710

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7861      1.00000
      2     -23.7518      1.00000
      3     -23.7179      1.00000
      4     -23.6890      1.00000
      5     -23.5904      1.00000
      6     -23.5856      1.00000
      7     -23.5525      1.00000
      8     -23.5444      1.00000
      9     -23.4200      1.00000
     10     -23.3862      1.00000
     11     -23.3422      1.00000
     12     -23.2827      1.00000
     13     -23.2660      1.00000
     14     -23.2515      1.00000
     15     -23.2401      1.00000
     16     -23.2194      1.00000
     17     -23.0402      1.00000
     18     -23.0217      1.00000
     19     -23.0091      1.00000
     20     -22.9992      1.00000
     21     -22.9919      1.00000
     22     -22.9763      1.00000
     23     -22.9579      1.00000
     24     -22.9550      1.00000
     25     -22.9500      1.00000
     26     -22.9405      1.00000
     27     -22.9261      1.00000
     28     -22.9195      1.00000
     29     -22.6395      1.00000
     30     -22.6169      1.00000
     31     -22.5769      1.00000
     32     -22.5419      1.00000
     33     -22.4317      1.00000
     34     -22.3850      1.00000
     35     -22.3623      1.00000
     36     -22.3411      1.00000
     37     -22.3339      1.00000
     38     -22.3319      1.00000
     39     -22.3124      1.00000
     40     -22.3088      1.00000
     41     -22.2984      1.00000
     42     -22.2860      1.00000
     43     -22.2724      1.00000
     44     -22.2495      1.00000
     45     -21.9697      1.00000
     46     -21.9490      1.00000
     47     -21.9108      1.00000
     48     -21.8645      1.00000
     49     -21.8629      1.00000
     50     -21.8515      1.00000
     51     -21.8406      1.00000
     52     -21.8221      1.00000
     53     -21.8185      1.00000
     54     -21.8161      1.00000
     55     -21.8155      1.00000
     56     -21.8099      1.00000
     57     -21.7962      1.00000
     58     -21.7937      1.00000
     59     -21.7887      1.00000
     60     -21.7874      1.00000
     61     -21.7733      1.00000
     62     -21.7567      1.00000
     63     -21.7456      1.00000
     64     -21.7429      1.00000
     65     -21.7394      1.00000
     66     -21.7339      1.00000
     67     -21.6123      1.00000
     68     -21.5757      1.00000
     69     -21.5428      1.00000
     70     -21.4914      1.00000
     71     -21.4693      1.00000
     72     -21.4464      1.00000
     73     -21.4256      1.00000
     74     -21.4096      1.00000
     75     -21.3817      1.00000
     76     -21.3687      1.00000
     77     -21.3634      1.00000
     78     -21.3278      1.00000
     79     -21.3205      1.00000
     80     -21.2841      1.00000
     81     -21.2811      1.00000
     82     -21.2709      1.00000
     83     -21.2496      1.00000
     84     -21.2280      1.00000
     85     -21.1725      1.00000
     86     -21.1659      1.00000
     87     -21.1440      1.00000
     88     -21.1272      1.00000
     89     -21.0972      1.00000
     90     -21.0764      1.00000
     91     -21.0677      1.00000
     92     -21.0619      1.00000
     93     -21.0453      1.00000
     94     -21.0427      1.00000
     95     -21.0103      1.00000
     96     -21.0000      1.00000
     97     -20.9978      1.00000
     98     -20.9815      1.00000
     99     -20.9774      1.00000
    100     -20.9721      1.00000
    101     -20.9691      1.00000
    102     -20.9593      1.00000
    103     -20.9511      1.00000
    104     -20.9465      1.00000
    105     -20.9159      1.00000
    106     -20.9118      1.00000
    107     -20.9092      1.00000
    108     -20.8965      1.00000
    109     -20.8912      1.00000
    110     -20.8800      1.00000
    111     -20.8747      1.00000
    112     -20.8695      1.00000
    113     -20.8668      1.00000
    114     -20.8346      1.00000
    115     -20.8308      1.00000
    116     -20.8177      1.00000
    117     -20.7314      1.00000
    118     -20.7264      1.00000
    119     -20.6915      1.00000
    120     -20.6813      1.00000
    121     -20.6508      1.00000
    122     -20.6449      1.00000
    123     -20.5429      1.00000
    124     -20.5415      1.00000
    125     -20.5169      1.00000
    126     -20.5100      1.00000
    127     -20.4783      1.00000
    128     -20.4701      1.00000
    129     -13.5590      1.00000
    130     -13.5586      1.00000
    131     -13.5507      1.00000
    132     -13.5428      1.00000
    133     -13.5317      1.00000
    134     -13.5317      1.00000
    135     -13.5241      1.00000
    136     -13.5224      1.00000
    137     -13.5134      1.00000
    138     -13.5018      1.00000
    139     -13.5006      1.00000
    140     -13.4953      1.00000
    141     -13.4907      1.00000
    142     -13.4855      1.00000
    143     -13.4794      1.00000
    144     -13.4764      1.00000
    145     -13.4704      1.00000
    146     -13.4586      1.00000
    147     -13.4579      1.00000
    148     -13.4537      1.00000
    149     -13.4522      1.00000
    150     -13.4482      1.00000
    151     -13.4357      1.00000
    152     -13.4291      1.00000
    153     -13.4271      1.00000
    154     -13.4256      1.00000
    155     -13.4250      1.00000
    156     -13.4177      1.00000
    157     -13.4086      1.00000
    158     -13.4034      1.00000
    159     -13.3978      1.00000
    160     -13.3919      1.00000
    161     -13.3881      1.00000
    162     -13.3849      1.00000
    163     -13.3801      1.00000
    164     -13.3772      1.00000
    165     -13.3745      1.00000
    166     -13.3735      1.00000
    167     -13.3707      1.00000
    168     -13.3667      1.00000
    169     -13.3562      1.00000
    170     -13.3504      1.00000
    171     -13.3451      1.00000
    172     -13.3375      1.00000
    173     -13.3297      1.00000
    174     -13.3158      1.00000
    175     -13.3018      1.00000
    176     -13.2954      1.00000
    177     -11.5706      1.00000
    178     -11.4585      1.00000
    179     -11.3789      1.00000
    180     -11.3419      1.00000
    181     -10.9584      1.00000
    182     -10.9414      1.00000
    183     -10.8307      1.00000
    184     -10.8163      1.00000
    185     -10.8096      1.00000
    186     -10.7739      1.00000
    187     -10.7121      1.00000
    188     -10.6999      1.00000
    189     -10.6556      1.00000
    190     -10.5920      1.00000
    191     -10.5483      1.00000
    192     -10.4917      1.00000
    193     -10.1675      1.00000
    194     -10.1205      1.00000
    195     -10.0964      1.00000
    196     -10.0543      1.00000
    197     -10.0340      1.00000
    198      -9.9957      1.00000
    199      -9.9513      1.00000
    200      -9.9068      1.00000
    201      -9.8358      1.00000
    202      -9.8135      1.00000
    203      -9.7727      1.00000
    204      -9.7668      1.00000
    205      -9.2581      1.00000
    206      -9.0580      1.00000
    207      -8.9921      1.00000
    208      -8.9590      1.00000
    209      -8.9163      1.00000
    210      -8.8865      1.00000
    211      -8.8271      1.00000
    212      -8.8216      1.00000
    213      -8.7946      1.00000
    214      -8.7811      1.00000
    215      -8.7631      1.00000
    216      -8.6653      1.00000
    217      -8.6168      1.00000
    218      -8.4770      1.00000
    219      -8.4167      1.00000
    220      -8.3729      1.00000
    221      -8.2187      1.00000
    222      -8.1892      1.00000
    223      -8.1344      1.00000
    224      -8.0804      1.00000
    225      -8.0391      1.00000
    226      -8.0067      1.00000
    227      -7.9870      1.00000
    228      -7.9696      1.00000
    229      -7.9620      1.00000
    230      -7.9115      1.00000
    231      -7.9019      1.00000
    232      -7.8869      1.00000
    233      -7.8580      1.00000
    234      -7.8378      1.00000
    235      -7.8194      1.00000
    236      -7.8102      1.00000
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    238      -7.7745      1.00000
    239      -7.7210      1.00000
    240      -7.7120      1.00000
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    243      -7.6312      1.00000
    244      -7.5886      1.00000
    245      -7.5582      1.00000
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    247      -7.5256      1.00000
    248      -7.4990      1.00000
    249      -7.4721      1.00000
    250      -7.4546      1.00000
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    253      -7.3594      1.00000
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    255      -7.3253      1.00000
    256      -7.2671      1.00000
    257      -7.1268      1.00000
    258      -7.0061      1.00000
    259      -6.8730      1.00000
    260      -6.8466      1.00000
    261      -6.8036      1.00000
    262      -6.7900      1.00000
    263      -6.7792      1.00000
    264      -6.7681      1.00000
    265      -6.7591      1.00000
    266      -6.7396      1.00000
    267      -6.7194      1.00000
    268      -6.6966      1.00000
    269      -6.6801      1.00000
    270      -6.6630      1.00000
    271      -6.6504      1.00000
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    275      -6.5505      1.00000
    276      -6.5446      1.00000
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    280      -6.4666      1.00000
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    294      -6.1635      1.00000
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    300      -6.0544      1.00000
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    315      -5.5103      1.00000
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    455      -3.3119      1.00000
    456      -3.3022      1.00000
    457      -3.2795      1.00000
    458      -3.2723      1.00000
    459      -3.2609      1.00000
    460      -3.2532      1.00000
    461      -3.2429      1.00000
    462      -3.2265      1.00000
    463      -3.2236      1.00000
    464      -3.2110      1.00000
    465      -3.2084      1.00000
    466      -3.1916      1.00000
    467      -3.1830      1.00000
    468      -3.1617      1.00000
    469      -3.1486      1.00000
    470      -3.1457      1.00000
    471      -3.1249      1.00000
    472      -3.1075      1.00000
    473      -3.0990      1.00000
    474      -3.0900      1.00000
    475      -3.0773      1.00000
    476      -3.0623      1.00000
    477      -3.0529      1.00000
    478      -3.0452      1.00000
    479      -3.0293      1.00000
    480      -3.0194      1.00000
    481      -3.0139      1.00000
    482      -3.0074      1.00000
    483      -2.9982      1.00000
    484      -2.9855      1.00000
    485      -2.9669      1.00000
    486      -2.9654      1.00000
    487      -2.9418      1.00000
    488      -2.9205      1.00000
    489      -2.9052      1.00000
    490      -2.8946      1.00000
    491      -2.8823      1.00000
    492      -2.8704      1.00000
    493      -2.8489      1.00000
    494      -2.8455      1.00000
    495      -2.8345      1.00000
    496      -2.8306      1.00000
    497      -2.8184      1.00000
    498      -2.8056      1.00000
    499      -2.8003      1.00000
    500      -2.7925      1.00000
    501      -2.7631      1.00000
    502      -2.7612      1.00000
    503      -2.7496      1.00000
    504      -2.7417      1.00000
    505      -2.7302      1.00000
    506      -2.7184      1.00000
    507      -2.7144      1.00000
    508      -2.7049      1.00000
    509      -2.6920      1.00000
    510      -2.6668      1.00000
    511      -2.6529      1.00000
    512      -2.6380      1.00000
    513      -2.6285      1.00000
    514      -2.6174      1.00000
    515      -2.6055      1.00000
    516      -2.5817      1.00000
    517      -2.5713      1.00000
    518      -2.5586      1.00000
    519      -2.5447      1.00000
    520      -2.5384      1.00000
    521      -2.5271      1.00000
    522      -2.5226      1.00000
    523      -2.5078      1.00000
    524      -2.5015      1.00000
    525      -2.4881      1.00000
    526      -2.4775      1.00000
    527      -2.4549      1.00000
    528      -2.4462      1.00000
    529      -2.4379      1.00000
    530      -2.4293      1.00000
    531      -2.4223      1.00000
    532      -2.3893      1.00000
    533      -2.3850      1.00000
    534      -2.3727      1.00000
    535      -2.3242      1.00000
    536      -2.3084      1.00000
    537      -2.3020      1.00000
    538      -2.2898      1.00000
    539      -2.2728      1.00000
    540      -2.2360      1.00000
    541      -2.2208      1.00000
    542      -2.2002      1.00000
    543      -2.1815      1.00000
    544      -2.1522      1.00000
    545      -2.1072      1.00000
    546      -2.0841      1.00000
    547      -2.0761      1.00000
    548      -1.9963      1.00000
    549      -1.9848      1.00000
    550      -1.9282      1.00000
    551      -1.9188      1.00000
    552      -1.8991      1.00000
    553      -1.8908      1.00000
    554      -1.8832      1.00000
    555      -1.8722      1.00000
    556      -1.8472      1.00000
    557      -1.8289      1.00000
    558      -1.7781      1.00000
    559      -1.7628      1.00000
    560      -1.2752      0.50000
    561       3.9788      0.00000
    562       4.0319      0.00000
    563       4.4428      0.00000
    564       4.4779      0.00000
    565       4.6093      0.00000
    566       5.8320      0.00000
    567       7.0580      0.00000
    568       7.1405      0.00000
    569       7.1606      0.00000
    570       7.1851      0.00000
    571       7.2159      0.00000
    572       7.2541      0.00000
    573       7.3150      0.00000
    574       7.3931      0.00000
    575       7.4239      0.00000
    576       7.5374      0.00000
    577       7.5561      0.00000
    578       7.5699      0.00000
    579       7.9469      0.00000
    580       8.2897      0.00000
    581       8.3469      0.00000
    582       8.3924      0.00000
    583       8.3988      0.00000
    584       8.4227      0.00000
    585       8.4440      0.00000
    586       8.4654      0.00000
    587       8.5635      0.00000
    588       8.5753      0.00000
    589       8.6046      0.00000
    590       8.6530      0.00000
    591       8.7020      0.00000
    592       8.7850      0.00000
    593       8.8460      0.00000
    594       8.8677      0.00000
    595       8.8825      0.00000
    596       8.9846      0.00000
    597       9.0105      0.00000
    598       9.0817      0.00000
    599       9.1182      0.00000
    600       9.1250      0.00000
    601       9.1717      0.00000
    602       9.2047      0.00000
    603       9.2378      0.00000
    604       9.2494      0.00000
    605       9.2688      0.00000
    606       9.2713      0.00000
    607       9.2901      0.00000
    608       9.2941      0.00000
    609       9.3324      0.00000
    610       9.3638      0.00000
    611       9.3737      0.00000
    612       9.4011      0.00000
    613       9.4111      0.00000
    614       9.4156      0.00000
    615       9.4180      0.00000
    616       9.4365      0.00000
    617       9.4749      0.00000
    618       9.5004      0.00000
    619       9.5050      0.00000
    620       9.5435      0.00000
    621       9.5855      0.00000
    622       9.6055      0.00000
    623       9.6177      0.00000
    624       9.6416      0.00000
    625       9.6641      0.00000
    626       9.6842      0.00000
    627       9.7041      0.00000
    628       9.7294      0.00000
    629       9.7411      0.00000
    630       9.7590      0.00000
    631       9.7780      0.00000
    632       9.7873      0.00000
    633       9.8014      0.00000
    634       9.8083      0.00000
    635       9.8171      0.00000
    636       9.8228      0.00000
    637       9.8368      0.00000
    638       9.8517      0.00000
    639       9.8733      0.00000
    640       9.8973      0.00000
    641       9.9329      0.00000
    642       9.9404      0.00000
    643       9.9534      0.00000
    644       9.9821      0.00000
    645       9.9934      0.00000
    646      10.0649      0.00000
    647      10.0954      0.00000
    648      10.1050      0.00000
    649      10.1299      0.00000
    650      10.1347      0.00000
    651      10.1827      0.00000
    652      10.2024      0.00000
    653      10.2168      0.00000
    654      10.2398      0.00000
    655      10.2635      0.00000
    656      10.2659      0.00000
    657      10.3193      0.00000
    658      10.3250      0.00000
    659      10.3304      0.00000
    660      10.3392      0.00000
    661      10.3627      0.00000
    662      10.3660      0.00000
    663      10.3877      0.00000
    664      10.3972      0.00000
    665      10.4207      0.00000
    666      10.4331      0.00000
    667      10.5061      0.00000
    668      10.5246      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5665      0.00000
    672      10.5712      0.00000
    673      10.5772      0.00000
    674      10.5980      0.00000
    675      10.6122      0.00000
    676      10.6185      0.00000
    677      10.6557      0.00000
    678      10.6775      0.00000
    679      10.6878      0.00000
    680      10.7040      0.00000
    681      10.7130      0.00000
    682      10.7178      0.00000
    683      10.7556      0.00000
    684      10.7701      0.00000
    685      10.8153      0.00000
    686      10.8709      0.00000
    687      10.8953      0.00000
    688      10.8964      0.00000
    689      10.9191      0.00000
    690      10.9436      0.00000
    691      10.9493      0.00000
    692      10.9641      0.00000
    693      10.9695      0.00000
    694      11.0078      0.00000
    695      11.0166      0.00000
    696      11.0312      0.00000
    697      11.0388      0.00000
    698      11.0540      0.00000
    699      11.1303      0.00000
    700      11.1800      0.00000
    701      11.1811      0.00000
    702      11.1988      0.00000
    703      11.2142      0.00000
    704      11.2258      0.00000
    705      11.2404      0.00000
    706      11.2741      0.00000
    707      11.2771      0.00000
    708      11.3140      0.00000
    709      11.3505      0.00000
    710      11.3828      0.00000
    711      11.4050      0.00000
    712      11.4178      0.00000
    713      11.4260      0.00000
    714      11.4316      0.00000
    715      11.4738      0.00000
    716      11.4891      0.00000
    717      11.5118      0.00000
    718      11.5214      0.00000
    719      11.5325      0.00000
    720      11.5390      0.00000
    721      11.5531      0.00000
    722      11.6022      0.00000
    723      11.6070      0.00000
    724      11.6365      0.00000
    725      11.6524      0.00000
    726      11.6601      0.00000
    727      11.6774      0.00000
    728      11.6954      0.00000
    729      11.7534      0.00000
    730      11.7572      0.00000
    731      11.8085      0.00000
    732      11.8191      0.00000
    733      11.8448      0.00000
    734      11.8583      0.00000
    735      11.8603      0.00000
    736      11.8612      0.00000
    737      11.8726      0.00000
    738      11.8777      0.00000
    739      11.9152      0.00000
    740      11.9302      0.00000
    741      11.9413      0.00000
    742      11.9591      0.00000
    743      11.9659      0.00000
    744      11.9725      0.00000
    745      12.0014      0.00000
    746      12.0071      0.00000
    747      12.0187      0.00000
    748      12.0295      0.00000
    749      12.0395      0.00000
    750      12.0440      0.00000
    751      12.0636      0.00000
    752      12.0845      0.00000
    753      12.0933      0.00000
    754      12.1011      0.00000
    755      12.1324      0.00000
    756      12.1410      0.00000
    757      12.1570      0.00000
    758      12.1670      0.00000
    759      12.1757      0.00000
    760      12.2179      0.00000
    761      12.2253      0.00000
    762      12.2305      0.00000
    763      12.2450      0.00000
    764      12.2512      0.00000
    765      12.2774      0.00000
    766      12.2872      0.00000
    767      12.3262      0.00000
    768      12.3915      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.751   0.048  -0.147  -0.763  -0.054   0.135  -0.019   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.588  -0.012  -0.054  -0.611   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.517   0.135   0.008  -0.544   0.042  -0.001  -0.019  -0.005  -0.013  -0.024   0.010
 -0.763  -0.054   0.135   0.785   0.061  -0.121   0.023   0.001  -0.009   0.005  -0.024   0.004  -0.005
 -0.054  -0.611   0.008   0.061   0.646  -0.004   0.080   0.004   0.004  -0.023   0.014   0.000   0.005
  0.135   0.008  -0.544  -0.121  -0.004   0.582  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.019  -0.073   0.042   0.023   0.080  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.019  -0.009   0.004   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.005   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.690
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.025   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.694   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.257
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.816 628.517   6.280 873.613



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.024   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.131
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.001   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.232   0.000   0.237
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.011   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    154.9470: real time    155.8679
    FORNL :  cpu time      0.6989: real time      0.7022
    STRESS:  cpu time      2.0913: real time      2.1009
    FORCOR:  cpu time      0.2121: real time      0.2131
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.06698-13337.82820-14531.20778   331.07456  -222.26859   894.07761
  Hartree  8697.59424  9747.51891  8667.63837   207.74160  -170.02329   709.93677
  E(xc)   -3261.08225 -3257.01241 -3259.94269    -0.99623    -0.05777     0.28349
  Local  -10022.92745-12229.63165 -9956.39414  -534.01705   396.88650 -1600.35804
  n-local  -530.40036  -581.80512  -550.45295    13.06215     0.06491    -3.22715
  augment   651.95071   657.58089   653.57779    -3.83679     0.21651    -0.84694
  Kinetic 19621.46896 19629.67128 19621.32727   -10.72219     7.41266    -1.50316
  Fock    -3082.93974 -3078.50518 -3082.23999     0.36410    -1.33682     0.93286
  -------------------------------------------------------------------------------------
  Total     -49.18249   -52.79109   -40.47374     2.67013    10.89410    -0.70457
  in kB     -25.99986   -27.90752   -21.39607     1.41154     5.75907    -0.37246
  external pressure =      -25.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E+01 -.125E+02 0.318E+02   -.376E+01 0.128E+02 -.312E+02   0.271E+00 -.190E+00 -.451E+00
   0.243E+01 -.585E+01 0.203E+02   -.279E+01 0.560E+01 -.198E+02   0.262E+00 0.183E+00 -.373E+00
   -.148E+01 0.906E+01 0.285E+02   0.153E+01 -.982E+01 -.281E+02   -.185E-01 0.546E+00 -.283E+00
   -.169E+01 -.102E+02 0.307E+02   0.120E+01 0.978E+01 -.302E+02   0.337E+00 0.329E+00 -.394E+00
   0.450E+01 -.662E+01 0.312E+02   -.478E+01 0.642E+01 -.306E+02   0.207E+00 0.157E+00 -.455E+00
   0.497E+01 0.214E+01 0.242E+02   -.527E+01 -.210E+01 -.237E+02   0.223E+00 -.172E-01 -.396E+00
   0.261E+01 -.502E+01 0.282E+02   -.312E+01 0.463E+01 -.277E+02   0.360E+00 0.279E+00 -.380E+00
   0.155E+02 -.149E+02 0.262E+02   -.153E+02 0.141E+02 -.257E+02   -.893E-01 0.551E+00 -.342E+00
   -.347E-01 0.204E+01 -.198E+02   0.273E+00 -.172E+01 0.195E+02   -.177E+00 -.240E+00 0.257E+00
   -.812E+00 0.844E+01 -.277E+02   0.107E+01 -.813E+01 0.273E+02   -.192E+00 -.229E+00 0.341E+00
   -.312E+01 0.724E+01 -.280E+02   0.342E+01 -.720E+01 0.273E+02   -.217E+00 -.400E-01 0.513E+00
   -.357E+01 0.510E+01 -.259E+02   0.389E+01 -.485E+01 0.254E+02   -.235E+00 -.186E+00 0.405E+00
   -.731E+01 0.231E+01 -.224E+02   0.768E+01 -.196E+01 0.220E+02   -.272E+00 -.259E+00 0.337E+00
   -.154E+02 0.154E+02 -.487E+02   0.156E+02 -.149E+02 0.484E+02   -.163E+00 -.334E+00 0.268E+00
   -.401E+01 0.770E+01 -.266E+02   0.435E+01 -.744E+01 0.261E+02   -.253E+00 -.193E+00 0.411E+00
   -.308E+01 -.965E+01 -.331E+02   0.347E+01 0.935E+01 0.324E+02   -.283E+00 0.197E+00 0.529E+00
   -.134E+02 -.487E+01 -.575E+01   0.125E+02 0.451E+01 0.488E+01   0.901E+00 0.398E+00 0.903E+00
   -.113E+02 -.766E+01 -.660E+01   0.106E+02 0.697E+01 0.574E+01   0.754E+00 0.755E+00 0.898E+00
   -.121E+02 -.726E+01 -.602E+01   0.114E+02 0.652E+01 0.524E+01   0.787E+00 0.807E+00 0.812E+00
   -.112E+02 -.778E+01 -.473E+01   0.107E+02 0.712E+01 0.404E+01   0.548E+00 0.711E+00 0.709E+00
   -.118E+02 -.570E+01 -.654E+01   0.118E+02 0.617E+01 0.624E+01   0.368E-01 -.472E+00 0.299E+00
   -.120E+02 -.612E+01 -.519E+01   0.113E+02 0.548E+01 0.440E+01   0.783E+00 0.699E+00 0.817E+00
   -.115E+02 -.675E+01 -.565E+01   0.107E+02 0.612E+01 0.493E+01   0.797E+00 0.689E+00 0.743E+00
   0.126E+02 0.809E+01 0.643E+01   -.118E+02 -.742E+01 -.561E+01   -.788E+00 -.724E+00 -.852E+00
   0.129E+02 0.537E+01 0.559E+01   -.121E+02 -.477E+01 -.481E+01   -.792E+00 -.653E+00 -.815E+00
   0.147E+02 0.712E+01 0.911E+01   -.141E+02 -.642E+01 -.882E+01   -.578E+00 -.759E+00 -.302E+00
   0.130E+02 0.861E+01 0.551E+01   -.123E+02 -.796E+01 -.464E+01   -.760E+00 -.713E+00 -.905E+00
   0.116E+02 0.704E+01 0.488E+01   -.108E+02 -.635E+01 -.413E+01   -.848E+00 -.757E+00 -.772E+00
   0.957E+01 0.217E+01 0.256E+01   -.880E+01 -.154E+01 -.174E+01   -.813E+00 -.686E+00 -.862E+00
   0.117E+02 0.699E+01 0.722E+01   -.109E+02 -.632E+01 -.639E+01   -.880E+00 -.733E+00 -.863E+00
   0.125E+02 0.118E+02 0.157E+01   -.117E+02 -.102E+02 -.168E+01   -.788E+00 -.164E+01 0.136E+00
   -.188E+02 -.128E+02 -.178E+02   0.210E+02 0.131E+02 0.173E+02   -.214E+01 -.387E+00 0.500E+00
   -.155E+02 -.173E+02 -.215E+02   0.176E+02 0.179E+02 0.209E+02   -.213E+01 -.565E+00 0.630E+00
   -.227E+02 -.116E+02 -.118E+02   0.251E+02 0.115E+02 0.111E+02   -.234E+01 0.143E+00 0.721E+00
   -.191E+02 -.578E+01 -.226E+02   0.210E+02 0.578E+01 0.221E+02   -.184E+01 0.117E-02 0.436E+00
   -.185E+02 -.103E+02 -.187E+02   0.207E+02 0.108E+02 0.180E+02   -.212E+01 -.504E+00 0.698E+00
   -.193E+02 -.141E+02 -.172E+02   0.215E+02 0.145E+02 0.167E+02   -.219E+01 -.393E+00 0.458E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.121E+02 0.151E+02   -.209E+01 -.261E+00 0.386E+00
   -.187E+02 -.105E+02 -.188E+02   0.210E+02 0.107E+02 0.182E+02   -.226E+01 -.133E+00 0.602E+00
   0.281E+02 0.113E+02 0.180E+02   -.310E+02 -.112E+02 -.174E+02   0.280E+01 -.870E-02 -.589E+00
   0.211E+02 0.117E+02 0.180E+02   -.228E+02 -.118E+02 -.176E+02   0.160E+01 0.112E+00 -.459E+00
   0.193E+02 0.132E+02 0.187E+02   -.215E+02 -.136E+02 -.181E+02   0.217E+01 0.439E+00 -.591E+00
   0.187E+02 0.122E+02 0.181E+02   -.208E+02 -.126E+02 -.176E+02   0.202E+01 0.391E+00 -.446E+00
   -.232E+00 0.100E+02 0.190E+02   -.138E+01 -.104E+02 -.182E+02   0.158E+01 0.395E+00 -.736E+00
   0.186E+02 0.117E+02 0.178E+02   -.213E+02 -.114E+02 -.169E+02   0.261E+01 -.229E+00 -.915E+00
   0.179E+02 0.104E+02 0.181E+02   -.200E+02 -.107E+02 -.175E+02   0.201E+01 0.319E+00 -.615E+00
   0.182E+02 0.108E+02 0.170E+02   -.205E+02 -.114E+02 -.163E+02   0.218E+01 0.565E+00 -.650E+00
   -.708E+01 0.595E+01 -.235E+02   0.957E+01 -.547E+01 0.206E+02   -.245E+01 -.479E+00 0.286E+01
   0.569E+01 0.516E+01 -.385E+02   -.366E+01 -.526E+01 0.368E+02   -.200E+01 0.887E-01 0.175E+01
   -.970E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.198E+02   -.227E+01 -.848E-01 0.262E+01
   -.916E+01 0.879E+01 -.268E+02   0.114E+02 -.884E+01 0.242E+02   -.221E+01 0.406E-01 0.261E+01
   -.957E+01 0.664E+01 -.251E+02   0.113E+02 -.651E+01 0.232E+02   -.166E+01 -.131E+00 0.188E+01
   -.128E+02 0.743E+01 -.287E+02   0.149E+02 -.718E+01 0.258E+02   -.210E+01 -.249E+00 0.288E+01
   -.657E+01 0.103E+02 -.252E+02   0.896E+01 -.102E+02 0.225E+02   -.236E+01 -.874E-01 0.267E+01
   -.766E+01 0.968E+01 -.250E+02   0.100E+02 -.955E+01 0.224E+02   -.233E+01 -.133E+00 0.257E+01
   0.130E+02 -.140E+02 0.260E+02   -.155E+02 0.140E+02 -.234E+02   0.239E+01 0.454E-01 -.256E+01
   0.912E+01 -.904E+01 0.234E+02   -.114E+02 0.904E+01 -.209E+02   0.228E+01 -.395E-02 -.247E+01
   0.996E+01 -.350E+01 0.256E+02   -.124E+02 0.274E+01 -.226E+02   0.245E+01 0.769E+00 -.303E+01
   0.612E+01 -.922E+01 0.271E+02   -.856E+01 0.888E+01 -.249E+02   0.242E+01 0.344E+00 -.224E+01
   0.186E+01 -.167E+02 0.246E+02   -.415E+01 0.166E+02 -.221E+02   0.226E+01 0.649E-01 -.253E+01
   0.714E+01 -.877E+01 0.231E+02   -.952E+01 0.883E+01 -.204E+02   0.234E+01 -.554E-01 -.271E+01
   0.655E+01 -.662E+01 0.250E+02   -.855E+01 0.638E+01 -.227E+02   0.196E+01 0.239E+00 -.230E+01
   0.784E+01 -.102E+02 0.279E+02   -.101E+02 0.936E+01 -.245E+02   0.223E+01 0.856E+00 -.335E+01
   0.200E+01 -.248E+02 0.574E+01   -.529E+01 0.232E+02 -.570E+01   0.324E+01 0.153E+01 -.542E-01
   0.681E+00 -.992E+01 -.159E+02   -.413E+01 0.798E+01 0.182E+02   0.340E+01 0.191E+01 -.224E+01
   0.763E+00 -.135E+02 -.113E+02   -.398E+01 0.117E+02 0.131E+02   0.316E+01 0.184E+01 -.180E+01
   0.140E+01 -.180E+02 -.133E+02   -.475E+01 0.159E+02 0.152E+02   0.329E+01 0.200E+01 -.192E+01
   0.487E+00 -.187E+02 -.117E+02   -.370E+01 0.166E+02 0.137E+02   0.316E+01 0.203E+01 -.198E+01
   0.170E+00 -.159E+02 -.144E+02   -.309E+01 0.142E+02 0.159E+02   0.287E+01 0.172E+01 -.146E+01
   0.574E+00 -.149E+02 -.112E+02   -.397E+01 0.129E+02 0.133E+02   0.334E+01 0.189E+01 -.204E+01
   0.940E+00 -.175E+02 -.121E+02   -.411E+01 0.157E+02 0.141E+02   0.312E+01 0.186E+01 -.193E+01
   0.872E+00 0.147E+02 0.141E+02   0.228E+01 -.128E+02 -.159E+02   -.311E+01 -.186E+01 0.182E+01
   -.904E+00 0.161E+02 0.112E+02   0.413E+01 -.141E+02 -.132E+02   -.317E+01 -.201E+01 0.190E+01
   0.135E+02 0.276E+02 0.213E+02   -.121E+02 -.264E+02 -.240E+02   -.140E+01 -.123E+01 0.269E+01
   -.911E+00 0.158E+02 0.126E+02   0.423E+01 -.140E+02 -.146E+02   -.326E+01 -.171E+01 0.203E+01
   -.273E+01 0.144E+02 0.133E+02   0.607E+01 -.125E+02 -.153E+02   -.328E+01 -.195E+01 0.195E+01
   -.186E+01 0.152E+02 0.767E+01   0.514E+01 -.133E+02 -.962E+01   -.324E+01 -.190E+01 0.193E+01
   -.448E+01 0.202E+02 0.152E+02   0.774E+01 -.182E+02 -.171E+02   -.321E+01 -.201E+01 0.187E+01
   0.443E+00 0.192E+02 0.127E+02   0.104E+01 -.177E+02 -.144E+02   -.148E+01 -.145E+01 0.166E+01
   0.681E+02 0.671E+02 -.187E+02   -.811E+02 -.808E+02 0.253E+02   0.105E+02 0.111E+02 -.531E+01
   0.666E+02 0.671E+02 -.204E+02   -.779E+02 -.807E+02 0.269E+02   0.911E+01 0.111E+02 -.529E+01
   0.646E+02 0.660E+02 -.191E+02   -.774E+02 -.789E+02 0.257E+02   0.103E+02 0.105E+02 -.539E+01
   0.644E+02 0.646E+02 -.198E+02   -.770E+02 -.773E+02 0.264E+02   0.102E+02 0.103E+02 -.533E+01
   -.295E+02 0.946E+02 -.389E+02   0.162E+02 -.108E+03 0.455E+02   0.109E+02 0.113E+02 -.537E+01
   0.619E+02 0.666E+02 -.198E+02   -.749E+02 -.801E+02 0.264E+02   0.105E+02 0.110E+02 -.535E+01
   0.637E+02 0.595E+02 -.221E+02   -.764E+02 -.721E+02 0.288E+02   0.103E+02 0.102E+02 -.546E+01
   0.638E+02 0.640E+02 -.218E+02   -.766E+02 -.768E+02 0.283E+02   0.104E+02 0.104E+02 -.533E+01
   -.652E+02 -.649E+02 0.188E+02   0.781E+02 0.777E+02 -.254E+02   -.104E+02 -.104E+02 0.539E+01
   -.643E+02 -.717E+02 0.154E+02   0.772E+02 0.839E+02 -.220E+02   -.105E+02 -.985E+01 0.538E+01
   -.685E+02 -.652E+02 0.227E+02   0.814E+02 0.781E+02 -.290E+02   -.104E+02 -.105E+02 0.510E+01
   -.674E+02 -.508E+02 0.107E+02   0.792E+02 0.628E+02 -.171E+02   -.956E+01 -.979E+01 0.520E+01
   -.632E+02 -.603E+02 0.211E+02   0.759E+02 0.730E+02 -.277E+02   -.103E+02 -.103E+02 0.536E+01
   -.633E+02 -.685E+02 0.227E+02   0.759E+02 0.817E+02 -.296E+02   -.102E+02 -.107E+02 0.561E+01
   -.588E+02 -.690E+02 0.261E+02   0.709E+02 0.824E+02 -.330E+02   -.982E+01 -.108E+02 0.561E+01
   -.625E+02 -.637E+02 0.187E+02   0.752E+02 0.768E+02 -.252E+02   -.103E+02 -.106E+02 0.527E+01
   -.313E+02 -.581E+02 -.789E+02   0.388E+02 0.673E+02 0.946E+02   -.608E+01 -.744E+01 -.127E+02
   -.161E+02 -.453E+02 -.105E+03   0.217E+02 0.530E+02 0.123E+03   -.454E+01 -.629E+01 -.143E+02
   -.331E+02 -.422E+02 -.822E+02   0.404E+02 0.502E+02 0.982E+02   -.591E+01 -.644E+01 -.130E+02
   -.307E+02 -.515E+02 -.894E+02   0.375E+02 0.596E+02 0.106E+03   -.558E+01 -.662E+01 -.133E+02
   -.313E+02 -.507E+02 -.882E+02   0.387E+02 0.584E+02 0.105E+03   -.598E+01 -.620E+01 -.134E+02
   -.347E+02 -.456E+02 -.927E+02   0.423E+02 0.541E+02 0.109E+03   -.617E+01 -.686E+01 -.130E+02
   -.286E+02 -.452E+02 -.859E+02   0.357E+02 0.531E+02 0.102E+03   -.573E+01 -.638E+01 -.130E+02
   -.303E+02 -.477E+02 -.850E+02   0.376E+02 0.556E+02 0.101E+03   -.598E+01 -.635E+01 -.128E+02
   0.342E+02 0.433E+02 0.902E+02   -.412E+02 -.514E+02 -.106E+03   0.563E+01 0.652E+01 0.132E+02
   0.318E+02 0.473E+02 0.840E+02   -.390E+02 -.551E+02 -.100E+03   0.586E+01 0.630E+01 0.131E+02
   0.412E+02 0.608E+02 0.900E+02   -.484E+02 -.703E+02 -.105E+03   0.578E+01 0.768E+01 0.121E+02
   0.324E+02 0.458E+02 0.886E+02   -.402E+02 -.536E+02 -.105E+03   0.635E+01 0.630E+01 0.129E+02
   0.252E+02 0.401E+02 0.891E+02   -.324E+02 -.480E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.304E+02 0.473E+02 0.792E+02   -.378E+02 -.551E+02 -.952E+02   0.605E+01 0.631E+01 0.130E+02
   0.277E+02 0.506E+02 0.893E+02   -.352E+02 -.584E+02 -.105E+03   0.602E+01 0.631E+01 0.130E+02
   0.280E+02 0.481E+02 0.912E+02   -.343E+02 -.584E+02 -.106E+03   0.513E+01 0.832E+01 0.122E+02
   -.103E+03 -.410E+01 0.996E+01   0.121E+03 0.591E+01 -.123E+02   -.145E+02 -.148E+01 0.189E+01
   -.594E+02 -.106E+02 -.829E+02   0.783E+02 0.114E+02 0.810E+02   -.154E+02 -.637E+00 0.157E+01
   -.103E+03 -.849E+00 0.107E+02   0.121E+03 0.280E+01 -.132E+02   -.142E+02 -.159E+01 0.204E+01
   -.103E+03 -.284E+01 0.586E+01   0.120E+03 0.467E+01 -.816E+01   -.142E+02 -.148E+01 0.183E+01
   -.101E+03 0.935E-01 0.908E+01   0.117E+03 0.148E+00 -.110E+02   -.129E+02 -.202E+00 0.150E+01
   -.103E+03 -.226E+01 0.926E+01   0.121E+03 0.357E+01 -.119E+02   -.143E+02 -.107E+01 0.214E+01
   -.989E+02 -.545E+00 0.100E+02   0.116E+03 0.212E+01 -.124E+02   -.141E+02 -.128E+01 0.191E+01
   -.101E+03 -.169E+01 0.106E+02   0.119E+03 0.360E+01 -.133E+02   -.141E+02 -.156E+01 0.215E+01
   0.106E+03 -.153E+01 -.819E+01   -.123E+03 -.221E+00 0.108E+02   0.142E+02 0.143E+01 -.209E+01
   0.104E+03 0.416E+01 -.101E+02   -.121E+03 -.600E+01 0.126E+02   0.141E+02 0.149E+01 -.202E+01
   0.105E+03 0.663E+01 -.112E+02   -.122E+03 -.827E+01 0.139E+02   0.144E+02 0.135E+01 -.217E+01
   0.102E+03 0.366E+01 -.558E+01   -.119E+03 -.582E+01 0.766E+01   0.137E+02 0.175E+01 -.165E+01
   0.925E+02 -.115E+02 -.130E+02   -.110E+03 0.936E+01 0.152E+02   0.143E+02 0.173E+01 -.178E+01
   0.998E+02 0.309E+01 -.124E+02   -.117E+03 -.504E+01 0.152E+02   0.141E+02 0.159E+01 -.222E+01
   0.980E+02 0.767E+01 -.124E+02   -.115E+03 -.956E+01 0.140E+02   0.137E+02 0.154E+01 -.129E+01
   0.100E+03 -.484E+00 -.636E+01   -.118E+03 -.583E+00 0.886E+01   0.146E+02 0.867E+00 -.200E+01
   -.702E+02 -.267E+02 -.287E+02   0.796E+02 0.301E+02 0.374E+02   -.765E+01 -.273E+01 -.702E+01
   -.623E+02 -.209E+02 -.517E+02   0.709E+02 0.273E+02 0.586E+02   -.695E+01 -.519E+01 -.559E+01
   -.610E+02 -.232E+02 -.455E+02   0.690E+02 0.278E+02 0.535E+02   -.647E+01 -.378E+01 -.650E+01
   -.590E+02 -.330E+02 -.463E+02   0.673E+02 0.388E+02 0.537E+02   -.669E+01 -.476E+01 -.600E+01
   -.605E+02 -.261E+02 -.438E+02   0.686E+02 0.309E+02 0.518E+02   -.655E+01 -.389E+01 -.648E+01
   -.603E+02 -.195E+02 -.494E+02   0.685E+02 0.231E+02 0.577E+02   -.664E+01 -.289E+01 -.668E+01
   -.591E+02 -.210E+02 -.466E+02   0.668E+02 0.257E+02 0.547E+02   -.627E+01 -.381E+01 -.660E+01
   -.606E+02 -.249E+02 -.472E+02   0.684E+02 0.292E+02 0.556E+02   -.633E+01 -.349E+01 -.679E+01
   0.625E+02 0.250E+02 0.477E+02   -.706E+02 -.298E+02 -.556E+02   0.660E+01 0.392E+01 0.646E+01
   0.599E+02 0.245E+02 0.455E+02   -.680E+02 -.293E+02 -.536E+02   0.657E+01 0.393E+01 0.655E+01
   0.783E+02 0.262E+02 0.484E+02   -.858E+02 -.286E+02 -.546E+02   0.609E+01 0.190E+01 0.504E+01
   0.618E+02 0.226E+02 0.464E+02   -.695E+02 -.272E+02 -.548E+02   0.626E+01 0.375E+01 0.677E+01
   0.580E+02 0.217E+02 0.475E+02   -.660E+02 -.267E+02 -.554E+02   0.650E+01 0.399E+01 0.646E+01
   0.599E+02 0.220E+02 0.422E+02   -.678E+02 -.265E+02 -.504E+02   0.645E+01 0.368E+01 0.663E+01
   0.461E+02 0.239E+02 0.513E+02   -.534E+02 -.279E+02 -.598E+02   0.590E+01 0.325E+01 0.695E+01
   0.613E+02 0.248E+02 0.473E+02   -.705E+02 -.276E+02 -.540E+02   0.749E+01 0.229E+01 0.538E+01
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   0.190E+01 -.688E+02 -.875E+02   -.143E+01 0.828E+02 0.107E+03   -.376E+00 -.113E+02 -.155E+02
   0.438E+01 -.726E+02 -.887E+02   -.430E+01 0.866E+02 0.108E+03   -.616E-01 -.114E+02 -.155E+02
   0.413E+00 0.721E+02 0.914E+02   -.643E+00 -.861E+02 -.110E+03   0.179E+00 0.113E+02 0.154E+02
   -.759E+00 0.702E+02 0.874E+02   0.532E+00 -.842E+02 -.107E+03   0.176E+00 0.113E+02 0.155E+02
   0.764E+01 0.788E+02 0.993E+02   -.784E+01 -.923E+02 -.120E+03   0.154E+00 0.110E+02 0.164E+02
   -.265E+01 0.743E+02 0.892E+02   0.260E+01 -.885E+02 -.108E+03   0.312E-01 0.115E+02 0.155E+02
   -.335E+01 0.701E+02 0.899E+02   0.280E+01 -.841E+02 -.109E+03   0.440E+00 0.113E+02 0.155E+02
   -.707E+01 0.662E+02 0.784E+02   0.683E+01 -.803E+02 -.974E+02   0.183E+00 0.114E+02 0.154E+02
   -.316E+01 0.746E+02 0.929E+02   0.298E+01 -.885E+02 -.112E+03   0.130E+00 0.113E+02 0.156E+02
   -.309E+01 0.753E+02 0.885E+02   0.508E+01 -.876E+02 -.108E+03   -.160E+01 0.993E+01 0.161E+02
   0.123E+02 0.698E+01 -.147E+03   -.175E+02 -.733E+01 0.172E+03   0.418E+01 0.274E+00 -.205E+02
   0.209E+02 -.647E+00 -.157E+03   -.264E+02 0.127E+01 0.182E+03   0.448E+01 -.512E+00 -.201E+02
   0.787E+01 0.145E+02 -.139E+03   -.134E+02 -.157E+02 0.164E+03   0.449E+01 0.956E+00 -.203E+02
   0.106E+02 0.119E+02 -.151E+03   -.162E+02 -.129E+02 0.175E+03   0.452E+01 0.804E+00 -.199E+02
   0.906E+01 0.804E+01 -.146E+03   -.136E+02 -.811E+01 0.170E+03   0.365E+01 0.558E-01 -.199E+02
   0.804E+01 0.680E+01 -.149E+03   -.125E+02 -.723E+01 0.174E+03   0.364E+01 0.349E+00 -.204E+02
   0.127E+02 0.982E+01 -.144E+03   -.176E+02 -.108E+02 0.169E+03   0.403E+01 0.780E+00 -.200E+02
   0.143E+02 0.106E+02 -.149E+03   -.197E+02 -.116E+02 0.174E+03   0.433E+01 0.801E+00 -.202E+02
   0.104E+01 -.152E+02 0.151E+03   0.431E+01 0.163E+02 -.176E+03   -.433E+01 -.930E+00 0.203E+02
   -.868E+01 -.883E+01 0.145E+03   0.135E+02 0.101E+02 -.170E+03   -.390E+01 -.105E+01 0.202E+02
   -.120E+02 -.388E+01 0.148E+03   0.174E+02 0.410E+01 -.173E+03   -.438E+01 -.162E+00 0.203E+02
   -.140E+02 -.821E+01 0.150E+03   0.195E+02 0.863E+01 -.175E+03   -.447E+01 -.341E+00 0.203E+02
   -.255E+02 -.200E+02 0.151E+03   0.296E+02 0.214E+02 -.177E+03   -.327E+01 -.116E+01 0.203E+02
   -.132E+02 -.749E+01 0.144E+03   0.185E+02 0.886E+01 -.169E+03   -.429E+01 -.110E+01 0.202E+02
   -.127E+02 -.635E+01 0.147E+03   0.177E+02 0.673E+01 -.172E+03   -.402E+01 -.298E+00 0.202E+02
   -.129E+02 -.112E+02 0.147E+03   0.181E+02 0.112E+02 -.172E+03   -.420E+01 -.170E-02 0.203E+02
   -.104E+03 0.384E+02 -.548E+01   0.123E+03 -.448E+02 0.900E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.898E+01   0.126E+03 -.472E+02 0.125E+02   -.162E+02 0.536E+01 -.281E+01
   -.668E+02 0.126E+03 0.437E+02   0.876E+02 -.133E+03 -.408E+02   -.169E+02 0.625E+01 -.236E+01
   -.109E+03 0.424E+02 -.541E+01   0.129E+03 -.493E+02 0.901E+01   -.162E+02 0.563E+01 -.291E+01
   -.109E+03 0.415E+02 -.432E+01   0.129E+03 -.480E+02 0.770E+01   -.163E+02 0.529E+01 -.272E+01
   -.107E+03 0.424E+02 -.883E+01   0.128E+03 -.490E+02 0.123E+02   -.163E+02 0.537E+01 -.278E+01
   -.110E+03 0.446E+02 -.481E+01   0.131E+03 -.515E+02 0.823E+01   -.167E+02 0.562E+01 -.275E+01
   -.109E+03 0.440E+02 -.643E+01   0.129E+03 -.499E+02 0.958E+01   -.162E+02 0.475E+01 -.253E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.470E+01 0.243E+01
   0.110E+03 -.356E+02 0.419E+01   -.130E+03 0.418E+02 -.782E+01   0.162E+02 -.505E+01 0.293E+01
   0.108E+03 -.394E+02 0.699E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.263E+01
   0.108E+03 -.430E+02 0.592E+01   -.128E+03 0.493E+02 -.949E+01   0.163E+02 -.517E+01 0.288E+01
   0.106E+03 -.450E+02 0.911E+01   -.126E+03 0.517E+02 -.126E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.396E+02 0.118E+01   -.125E+03 0.468E+02 -.424E+01   0.161E+02 -.587E+01 0.246E+01
   0.107E+03 -.410E+02 0.592E+01   -.127E+03 0.476E+02 -.928E+01   0.163E+02 -.534E+01 0.271E+01
   0.104E+03 -.465E+02 0.431E+01   -.124E+03 0.532E+02 -.784E+01   0.161E+02 -.540E+01 0.285E+01
   -.678E+02 -.566E+02 0.742E+02   0.819E+02 0.626E+02 -.879E+02   -.114E+02 -.491E+01 0.110E+02
   -.724E+02 -.473E+02 0.733E+02   0.863E+02 0.537E+02 -.868E+02   -.112E+02 -.518E+01 0.109E+02
   -.727E+02 -.352E+02 0.720E+02   0.866E+02 0.425E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.740E+02 -.486E+02 0.785E+02   0.874E+02 0.556E+02 -.919E+02   -.109E+02 -.573E+01 0.109E+02
   -.766E+02 -.522E+02 0.739E+02   0.903E+02 0.585E+02 -.871E+02   -.111E+02 -.510E+01 0.107E+02
   -.757E+02 -.454E+02 0.739E+02   0.896E+02 0.519E+02 -.876E+02   -.113E+02 -.522E+01 0.111E+02
   -.734E+02 -.448E+02 0.721E+02   0.873E+02 0.515E+02 -.853E+02   -.112E+02 -.541E+01 0.107E+02
   -.741E+02 -.509E+02 0.776E+02   0.882E+02 0.581E+02 -.909E+02   -.115E+02 -.586E+01 0.108E+02
   0.776E+02 0.456E+02 -.726E+02   -.918E+02 -.523E+02 0.862E+02   0.114E+02 0.543E+01 -.110E+02
   0.887E+02 0.486E+02 -.769E+02   -.102E+03 -.556E+02 0.891E+02   0.111E+02 0.565E+01 -.987E+01
   0.734E+02 0.510E+02 -.726E+02   -.874E+02 -.576E+02 0.861E+02   0.113E+02 0.537E+01 -.109E+02
   0.729E+02 0.493E+02 -.743E+02   -.867E+02 -.561E+02 0.876E+02   0.112E+02 0.552E+01 -.108E+02
   0.723E+02 0.464E+02 -.752E+02   -.859E+02 -.534E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.619E+02 0.454E+02 -.810E+02   -.762E+02 -.520E+02 0.951E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.872E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.110E+02
   0.741E+02 0.458E+02 -.768E+02   -.880E+02 -.523E+02 0.904E+02   0.112E+02 0.530E+01 -.110E+02
   -.301E+02 -.208E+02 -.145E+02   0.304E+02 0.201E+02 0.151E+02   -.133E+00 0.698E+00 -.345E+00
 -----------------------------------------------------------------------------------------------
   0.296E+00 -.169E+01 0.146E+01   -.512E-12 0.568E-13 0.171E-12   0.205E+00 0.112E+01 -.102E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59936      2.71163      4.97905         0.003338      0.033018     -0.004147
      1.61062     -1.00057     11.88297        -0.003747      0.000934      0.004849
      1.84788     10.11979      4.95467         0.023847     -0.020006     -0.003231
     -0.21307      6.49003     11.87274        -0.027834     -0.012273      0.003496
     10.92748      2.64890      4.98768        -0.000239      0.001193      0.005301
      8.94913     -0.97159     11.85537         0.004326      0.019275     -0.006934
      9.10725     10.13331      4.98896        -0.019002     -0.011452      0.004800
      7.18987      6.47211     11.83950         0.037347     -0.023553      0.003091
     -0.06527      1.23005      1.91431        -0.002571     -0.003979      0.014754
     -2.03757     -2.43519      8.79660        -0.000124      0.002986      0.001085
     -1.87052      8.70863      1.87718         0.003361     -0.010010     -0.001789
     -3.84919      5.08637      8.78056         0.002940     -0.003148     -0.006310
      7.27084      1.22698      1.91794         0.005667      0.001479      0.004505
      5.29476     -2.40849      8.81429         0.002767      0.003477      0.015416
      5.46919      8.73476      1.89271         0.001541     -0.003096     -0.003061
      3.48015      5.03389      8.76720         0.006665     -0.030405     -0.004376
      1.85462     -5.25286     12.34141        -0.005385     -0.001968      0.002543
      2.03420      5.94899      5.46977        -0.001404      0.005187      0.002440
      0.05514      2.29448     12.33868         0.001609     -0.000770     -0.001791
     11.18827     -1.59466      5.45790        -0.002786      0.000513     -0.002317
      9.20386     -5.19980     12.34891         0.000217      0.003780     -0.000771
      9.36169      5.93494      5.46134         0.003032      0.000366     -0.001413
      7.38088      2.28230     12.34218        -0.000562      0.000677      0.000079
     -0.29728      5.45156      1.41870         0.000267     -0.000801     -0.002483
     -2.27963      1.81279      8.29824         0.002380     -0.001074      0.003757
     -2.12501     12.95848      1.38844        -0.002724     -0.002403     -0.004220
     -4.09176      9.29979      8.30073         0.001518      0.002407     -0.001222
      7.02023      5.44432      1.42721         0.002026     -0.001680      0.002002
      5.04276      1.78492      8.30401        -0.000106     -0.002443     -0.004793
      5.22658     12.96449      1.41916        -0.004265      0.000103     -0.000652
      3.23710      9.35803      8.26589         0.005622      0.006643      0.001576
      3.82930      5.40298      1.16964         0.005868      0.000482      0.006380
      1.84103      1.76448      8.06281        -0.005397     -0.002408     -0.000773
      2.03075     12.90060      1.17068         0.012309     -0.003530     -0.001578
      0.02970      9.28692      8.03665         0.003949     -0.002430      0.009322
     11.15823      5.39648      1.17078         0.006198      0.002631     -0.002123
      9.18528      1.74638      8.06240         0.008531      0.007156     -0.002510
      9.34634     12.91536      1.16415        -0.010565      0.010170      0.003085
      7.36895      9.24392      8.06011         0.006702      0.009805     -0.001046
     -0.28670     -1.50843      5.71871        -0.007483      0.006882      0.007942
     -2.26911     -5.16889     12.56596         0.003660     -0.013575      0.001949
     -2.09651      5.98671      5.70482         0.002528      0.007078      0.001163
     -4.07421      2.33810     12.58296         0.005161     -0.003400     -0.002835
      7.11594     -1.53078      5.71400        -0.003122      0.001083     -0.002596
      5.03416     -5.17131     12.60089        -0.015077     -0.003394      0.006502
      5.22839      5.98537      5.71340        -0.002882     -0.003926     -0.004165
      3.24871      2.33909     12.58292        -0.006377      0.003913      0.000088
      3.77370      2.43159      1.05466         0.005181     -0.008091      0.001262
      1.74631     -1.22074      8.03055        -0.000268     -0.004587     -0.002941
      1.97541      9.92616      1.07417         0.004386     -0.000590     -0.001133
     -0.01822      6.29861      7.95580        -0.003248     -0.000110      0.007850
     11.09686      2.40157      1.08295         0.000575     -0.002432     -0.001822
      9.16977     -1.23263      7.96635         0.010754      0.001301     -0.011114
      9.30221      9.92683      1.07457        -0.004872     -0.002067      0.003277
      7.31468      6.26818      7.95629         0.004537     -0.002383     -0.007543
     -0.23091      1.46811      5.80823        -0.015459      0.003240      0.015343
     -2.22374     -2.18686     12.67760        -0.004428      0.000966      0.003028
     -2.05226      8.96533      5.80383         0.006407      0.011197      0.009834
     -4.02396      5.31565     12.67872         0.008389      0.002358     -0.004986
      7.08942      1.45178      5.81634         0.002770     -0.001942     -0.007972
      5.09941     -2.19414     12.69110        -0.006703     -0.000965      0.007220
      5.29495      8.96939      5.79849        -0.010333      0.000458      0.006795
      3.29449      5.31647     12.68353        -0.014666      0.003646      0.003602
      3.62322     -0.19377      2.67151         0.004886     -0.006339     -0.002753
      1.63291     -3.85251      9.63397         0.001341     -0.004343      0.004701
      1.83204      7.31963      2.74329        -0.002485     -0.002190      0.003605
     -0.15235      3.69323      9.62367        -0.000910     -0.002837      0.000442
     10.95688     -0.20603      2.74619        -0.010919     -0.001111     -0.005650
      8.98241     -3.84511      9.60648         0.001716      0.005999     -0.002554
      9.15635      7.31550      2.74370        -0.005756     -0.004672     -0.004877
      7.17369      3.65769      9.62563        -0.000297      0.000264     -0.006770
     -0.09178      4.07288      4.13706         0.000503      0.007413     -0.001220
     -2.07554      0.42407     11.01168         0.004201     -0.003574     -0.003426
     -1.95505     11.56428      4.10767         0.001648      0.005043      0.002669
     -3.87914      7.92574     11.01361         0.006493     -0.001483     -0.004182
      7.22608      4.06251      4.14503         0.004461     -0.002242     -0.002429
      5.24798      0.41305     11.02194        -0.014848      0.005216      0.004046
      5.48300     11.57369      4.12491        -0.009137      0.000145     -0.005299
      3.40356      7.93104     11.02735        -0.006808      0.004742      0.005766
     -1.79867     -1.97757      5.84261        -0.001292      0.002540      0.001875
     -3.79743     -5.62189     12.70188         0.001888      0.003735     -0.001269
     -3.62156      5.54376      5.84226         0.003752      0.007494     -0.001447
     -5.60083      1.89647     12.72051        -0.001499     -0.000081     -0.001702
      5.59878     -2.02543      5.87153         0.000288      0.007043      0.003609
      3.52014     -5.63973     12.73003         0.000766      0.006665      0.007704
      3.69965      5.54769      5.85522         0.006376      0.000565     -0.003286
      1.72234      1.90057     12.71899         0.005577     -0.000446      0.000360
      5.35609      5.84163      1.03517        -0.011423     -0.004332      0.002593
      3.37453      2.17736      7.92567         0.007732      0.004201     -0.000053
      3.55480     13.34619      1.04560        -0.005666     -0.000482     -0.001450
      1.56604      9.70786      7.90693         0.006240      0.000130      0.009679
     12.68459      5.83843      1.03506        -0.003152      0.004282     -0.005095
     10.70465      2.20697      7.91216        -0.009076     -0.001582      0.000297
     10.86921     13.36691      1.01347         0.000153     -0.000304     -0.006870
      8.89208      9.69160      7.92652        -0.006872     -0.001632      0.000014
      3.89119      1.36703      2.28391        -0.009520     -0.001893      0.006548
      1.83684     -2.26229      9.26334        -0.001173     -0.001279      0.004423
      2.09883      8.88508      2.31472         0.003079     -0.003306     -0.004193
      0.10130      5.26579      9.20541         0.003930     -0.004189     -0.003392
     11.22462      1.36184      2.31944        -0.002256      0.000636      0.000204
      9.27877     -2.28660      9.20050         0.007229      0.008494      0.000375
      9.41943      8.88259      2.31374         0.002513      0.003186     -0.004515
      7.44097      5.22153      9.19195        -0.001385     -0.003254      0.001200
     -0.34619      2.50500      4.56468        -0.002629      0.009235     -0.001771
     -2.34319     -1.14197     11.44090         0.003534     -0.005008      0.004650
     -2.19142     10.01398      4.55930         0.008137      0.009673     -0.000108
     -4.16117      6.36633     11.44915         0.002378     -0.009300     -0.003380
      6.96434      2.49609      4.57856         0.002090      0.000845     -0.000380
      4.97494     -1.15143     11.45302        -0.001397      0.005820     -0.003583
      5.18869     10.01542      4.56080        -0.001494     -0.003718     -0.001204
      3.18226      6.37406     11.43871        -0.003907      0.002422     -0.000319
      5.03741      2.33837      0.10636        -0.011504     -0.007279      0.010105
      3.05279     -1.33526      7.11613        -0.002421     -0.010433      0.000682
      3.23524      9.86137      0.11260        -0.004009     -0.001102      0.001356
      1.24979      6.22298      7.00287         0.007189      0.001220      0.000243
     12.34796      2.28924      0.10134        -0.004305     -0.007381     -0.003458
     10.41835     -1.33090      6.99612        -0.005386      0.007293      0.002171
     10.56357      9.84487      0.11597         0.005022      0.000179     -0.002526
      8.56956      6.20040      6.98969        -0.006038     -0.000932      0.005221
     -1.48963      1.54525      6.76858         0.010676      0.001109     -0.006498
     -3.48290     -2.11732     13.64230         0.001347     -0.005416     -0.007917
     -3.30777      9.04446      6.76586         0.007982      0.011238     -0.003635
     -5.28818      5.38505     13.63569        -0.007806      0.000159     -0.004431
      5.82025      1.51188      6.76809        -0.004314     -0.001258      0.001832
      3.84621     -2.12617     13.65893         0.002768      0.002710     -0.004624
      4.02614      9.06457      6.75260         0.004636     -0.003169     -0.004364
      2.03207      5.41579     13.63418         0.004793     -0.003678     -0.006545
      4.85813     -1.08382      2.12188        -0.012745      0.003098     -0.001280
      2.87906     -4.67248      8.96819        -0.001357      0.000093      0.007179
      3.05701      6.44718      2.11763         0.005150     -0.010903      0.004239
      1.08543      2.84157      8.98684         0.006167     -0.007114      0.001948
     12.18278     -1.07392      2.11456         0.006791     -0.005556     -0.003062
     10.19369     -4.74870      9.01034        -0.003894      0.002595     -0.004294
     10.38362      6.43990      2.11842         0.000193     -0.002338     -0.000545
      8.40236      2.78008      9.01359         0.001961      0.001493      0.001952
     -1.32419      4.93845      4.75931         0.001829      0.010975     -0.005967
     -3.30651      1.29012     11.63564        -0.006028      0.002808      0.004631
     -3.09789     12.48743      4.77369         0.001580      0.002614     -0.009152
     -5.10169      8.81619     11.62493        -0.007416      0.000667      0.007567
      5.99451      4.93084      4.77001        -0.002751     -0.000418      0.001126
      4.02211      1.29335     11.63687         0.006728     -0.003491     -0.008134
      4.28242     12.47794      4.75360        -0.006129     -0.004602      0.000349
      2.21083      8.81329     11.64935        -0.004890     -0.006630      0.001985
      3.69043     -0.20516      4.29671        -0.004800     -0.003215     -0.001481
      1.73909     -3.92503     11.22557        -0.006704      0.001301     -0.000370
      1.92007      7.27815      4.34276         0.000815      0.002133     -0.000317
     -0.06161      3.63335     11.22114         0.002822     -0.002106      0.001447
     11.04605     -0.25975      4.34246        -0.003634     -0.000438      0.003123
      9.03400     -3.90931     11.20870         0.003426      0.003909     -0.002579
      9.24521      7.27006      4.34159        -0.000131     -0.000115      0.002202
      7.25178      3.61849     11.22465        -0.000650      0.000248      0.004374
     -0.17429      4.11585      2.53776         0.001466      0.000062     -0.001711
     -2.15674      0.47520      9.41374        -0.000882     -0.001342      0.004706
     -2.02064     11.63062      2.51998        -0.005317      0.000467     -0.007214
     -3.95830      7.96491      9.41607        -0.000362      0.000921     -0.003872
      7.13464      4.10754      2.54655         0.002446     -0.000451      0.000151
      5.16613      0.45125      9.42261        -0.000153     -0.002995     -0.002623
      5.38305     11.62525      2.52855        -0.005021     -0.002009      0.003244
      3.39682      8.03095      9.42844         0.010525      0.011381      0.004269
      3.66941      3.89211      1.75431        -0.000101     -0.003105      0.007820
      1.65246      0.26523      8.67214         0.005535      0.000284     -0.005447
      1.86055     11.39926      1.76365        -0.002847     -0.006174     -0.001621
     -0.13438      7.78146      8.62503         0.004289     -0.001880      0.005350
     11.01231      3.87979      1.74574         0.007979      0.000003     -0.008532
      9.06192      0.23530      8.65227        -0.003321      0.002425      0.002344
      9.19902     11.40708      1.74660         0.000089     -0.002133     -0.002315
      7.20305      7.73853      8.64957        -0.002548     -0.003217     -0.000747
     -0.12059     -0.00775      5.12618        -0.002449      0.000879     -0.000231
     -2.12471     -3.65958     11.98520         0.006597      0.000162     -0.002736
     -1.93555      7.49781      5.11872         0.002639      0.008701      0.003196
     -3.90861      3.84602     11.99647         0.000400     -0.006971     -0.000668
      7.20287     -0.02148      5.12676         0.005796      0.002395     -0.001118
      5.20306     -3.67209     12.00792        -0.000912      0.004328      0.001863
      5.38774      7.49332      5.12644         0.001953     -0.003040     -0.004034
      3.40405      3.85152     11.99492        -0.000410      0.000262     -0.000928
      1.31243      4.54222      4.73306        -0.000123      0.004396     -0.001667
     -0.66955      0.88864     11.60479         0.001457      0.000775      0.003492
     -0.49738     11.99224      4.68423        -0.000662      0.005737     -0.012971
     -2.47017      8.37571     11.61222        -0.004509     -0.003348     -0.004862
      8.63516      4.52807      4.72873         0.001996      0.000834      0.001005
      6.65801      0.87311     11.60903         0.001926      0.003318     -0.000220
      6.89560     12.02032      4.71602        -0.002973      0.000524      0.003882
      4.84177      8.41196     11.59034        -0.004147      0.001832      0.008501
      2.21295     -0.67477      2.12539        -0.006459     -0.004425     -0.006448
      0.23587     -4.33266      9.03623        -0.001205      0.001756      0.002389
      0.42202      6.85752      2.15729         0.001752     -0.002339     -0.003048
     -1.55512      3.22046      9.03136         0.002758     -0.001888      0.002337
      9.54773     -0.66264      2.15326         0.003523      0.000947      0.001263
      7.56615     -4.28896      9.01588         0.003578      0.015976     -0.008889
      7.74691      6.85077      2.15902         0.003228      0.000823      0.001361
      5.76631      3.19454      9.03206         0.003645     -0.002491      0.000045
      1.17088      1.76638      6.57817         0.003701      0.006525     -0.000923
     -0.82374     -1.88519     13.44832        -0.001862     -0.004245      0.008143
     -0.65042      9.30900      6.55479         0.005662      0.002444      0.003603
     -2.62956      5.63502     13.45534        -0.006468     -0.004990     -0.006779
      8.48560      1.75401      6.59006        -0.000436      0.003433      0.002786
      6.50477     -1.89096     13.45080        -0.001456      0.003928     -0.004874
      6.68500      9.27198      6.58272         0.000944     -0.001321     -0.003399
      4.69089      5.64721     13.44246        -0.000261      0.002862      0.002159
      2.37507      2.11434      0.29051        -0.006191     -0.001716     -0.002074
      0.39161     -1.53376      7.19825        -0.002970      0.000392     -0.004537
      0.57610      9.61871      0.30566        -0.002895     -0.004651     -0.001248
     -1.41010      5.97536      7.18232         0.003834      0.002168     -0.003857
      9.70026      2.09308      0.31158        -0.004841      0.000167      0.007768
      7.77488     -1.54182      7.19603         0.001677      0.002334      0.003615
      7.90228      9.62590      0.30267         0.005350      0.000626      0.000741
      5.91068      5.96363      7.19282        -0.000012     -0.001979     -0.000225
      3.85269     -1.58014      5.49150         0.000325     -0.001327     -0.000037
 -----------------------------------------------------------------------------------
    total drift:                                0.005491      0.036885     -0.014234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18771772 eV

  energy  without entropy=    -2095.15950824  energy(sigma->0) =    -2095.17361298

 d Force = 0.3651536E-03[ 0.264E-03, 0.467E-03]  d Energy = 0.3696090E-03-0.446E-05
 d Force = 0.9108416E-01[ 0.903E-01, 0.919E-01]  d Ewald  = 0.9108494E-01-0.788E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9398: real time      2.9516


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.100E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8000
 eigenvalue spectrum of G is  5.0644  0.1678  0.1678


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.6066: real time      6.8301
    FEWALD:  cpu time      0.0133: real time      0.0134
    ORTHCH:  cpu time      0.7284: real time      0.7329
    POTLOK:  cpu time      2.9316: real time      2.9449
    EDDIAG:  cpu time     83.1983: real time     83.6530
    CHARGE:  cpu time      0.2549: real time      0.2561
 writing wavefunctions
     LOOP+:  cpu time   1815.5387: real time   1834.8617


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      4.4516: real time      4.4731
    SETDIJ:  cpu time      3.1866: real time      3.2017
    TRIAL :  cpu time     89.5663: real time     90.0475
    CORREC:  cpu time     86.3474: real time     86.8216
    CHARGE:  cpu time      0.2564: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    183.8234: real time    184.8168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3876313E-02  (-0.3426806E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9849490 magnetization       3.5732109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.79435028
  -exchange      EXHF   =      4799.96500961
  -V(xc)+E(xc)   XCENC  =      1967.00457110
  PAW double counting   =    318895.19291576  -318017.67308246
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25797047
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18384064 eV

  energy without entropy =    -2095.15563116  energy(sigma->0) =    -2095.16973590
  exchange ACFDT corr.  =        -0.61704609  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2438
    SETDIJ:  cpu time      2.6945: real time      2.7060
    TRIAL :  cpu time    103.8830: real time    104.5237
    CORREC:  cpu time     97.8139: real time     99.5071
    CHARGE:  cpu time      0.2597: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    204.9054: real time    207.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3436091E-02  (-0.7028609E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850195 magnetization       3.5732097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.81543633
  -exchange      EXHF   =      4799.96371883
  -V(xc)+E(xc)   XCENC  =      1967.00409958
  PAW double counting   =    318896.35885869  -318018.83916386
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23841974
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18727673 eV

  energy without entropy =    -2095.15906726  energy(sigma->0) =    -2095.17317199
  exchange ACFDT corr.  =        -0.61723173  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2461
    SETDIJ:  cpu time      2.6942: real time      2.7054
    TRIAL :  cpu time     85.3796: real time     85.8326
    CORREC:  cpu time     86.2749: real time     86.7568
    CHARGE:  cpu time      0.2647: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time    174.8592: real time    175.8198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7030102E-03  (-0.1059981E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850460 magnetization       3.5731922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.83621010
  -exchange      EXHF   =      4799.96515833
  -V(xc)+E(xc)   XCENC  =      1967.00464811
  PAW double counting   =    318898.38901807  -318020.86933865
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22032161
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18797974 eV

  energy without entropy =    -2095.15977027  energy(sigma->0) =    -2095.17387501
  exchange ACFDT corr.  =        -0.61723306  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2449
    SETDIJ:  cpu time      2.6943: real time      2.7059
    TRIAL :  cpu time     85.5275: real time     85.9744
    CORREC:  cpu time     86.3181: real time     86.7703
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.0537: real time    175.9694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059522E-03  (-0.2548840E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850429 magnetization       3.5731873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.83470212
  -exchange      EXHF   =      4799.96546685
  -V(xc)+E(xc)   XCENC  =      1967.00469817
  PAW double counting   =    318898.88300918  -318021.36302315
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22260073
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18808570 eV

  energy without entropy =    -2095.15987622  energy(sigma->0) =    -2095.17398096
  exchange ACFDT corr.  =        -0.61724794  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2469
    SETDIJ:  cpu time      2.6918: real time      2.7028
    TRIAL :  cpu time     85.5706: real time     86.0523
    CORREC:  cpu time     86.3537: real time     86.7959
    CHARGE:  cpu time      0.2643: real time      0.2655
    --------------------------------------------
      LOOP:  cpu time    175.1272: real time    176.0673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2546948E-04  (-0.6337067E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850540 magnetization       3.5731901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.83269799
  -exchange      EXHF   =      4799.96541942
  -V(xc)+E(xc)   XCENC  =      1967.00463461
  PAW double counting   =    318898.88199052  -318021.36193206
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22459177
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18811117 eV

  energy without entropy =    -2095.15990169  energy(sigma->0) =    -2095.17400643
  exchange ACFDT corr.  =        -0.61727413  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.6917: real time      2.7029
    TRIAL :  cpu time     85.6091: real time     86.0664
    CORREC:  cpu time    123.8238: real time    128.7767
    CHARGE:  cpu time      0.2595: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    212.6310: real time    218.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6312466E-05  (-0.2083397E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850582 magnetization       3.5731891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.83330482
  -exchange      EXHF   =      4799.96553238
  -V(xc)+E(xc)   XCENC  =      1967.00467338
  PAW double counting   =    318898.82439153  -318021.30437531
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22410074
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18811748 eV

  energy without entropy =    -2095.15990800  energy(sigma->0) =    -2095.17401274
  exchange ACFDT corr.  =        -0.61729259  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2447
    SETDIJ:  cpu time      2.6935: real time      2.7051
    TRIAL :  cpu time     85.2905: real time     85.7557
    CORREC:  cpu time     86.3301: real time     86.7994
    CHARGE:  cpu time      0.2612: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    174.8197: real time    175.7757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2067587E-05  (-0.8537629E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850554 magnetization       3.5731869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.83390944
  -exchange      EXHF   =      4799.96559443
  -V(xc)+E(xc)   XCENC  =      1967.00469204
  PAW double counting   =    318898.79507289  -318021.27505484
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22358072
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18811955 eV

  energy without entropy =    -2095.15991007  energy(sigma->0) =    -2095.17401481
  exchange ACFDT corr.  =        -0.61730667  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2441
    SETDIJ:  cpu time      2.6979: real time      2.7094
    TRIAL :  cpu time     85.4527: real time     85.9258
    CORREC:  cpu time     86.4870: real time     86.9162
    EDDIAG:  cpu time     83.1307: real time     83.5322
    CHARGE:  cpu time      0.2572: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    258.2796: real time    259.5995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8513434E-06  (-0.4282899E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850554 magnetization       3.5731851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.37044352
  -Hartree energ DENC   =    -27112.83398772
  -exchange      EXHF   =      4799.96559569
  -V(xc)+E(xc)   XCENC  =      1967.00468584
  PAW double counting   =    318898.77886018  -318021.25881678
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22353221
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18812040 eV

  energy without entropy =    -2095.15991092  energy(sigma->0) =    -2095.17401566
  exchange ACFDT corr.  =        -0.61732033  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9326


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2719       2  -5.0969       3  -5.2819       4  -5.1725       5  -5.1268
       6  -5.1723       7  -5.1367       8  -5.2744       9  -5.2528      10  -5.1538
      11  -5.1685      12  -5.0920      13  -5.1992      14  -5.2161      15  -5.1113
      16  -5.2695      17 -70.7269      18 -70.7471      19 -70.6993      20 -70.7327
      21 -71.2088      22 -70.6900      23 -70.6996      24 -70.7321      25 -70.6922
      26 -70.8829      27 -70.7353      28 -70.7031      29 -70.7347      30 -70.7849
      31 -71.0824      32 -81.9795      33 -82.0281      34 -82.0840      35 -82.0991
      36 -82.0039      37 -81.9653      38 -82.0297      39 -82.0168      40 -82.0977
      41 -82.0819      42 -81.9709      43 -81.9448      44 -82.0709      45 -82.1585
      46 -81.9868      47 -81.9823      48 -82.0616      49 -82.1381      50 -81.9661
      51 -81.9923      52 -82.1446      53 -81.9959      54 -81.9557      55 -81.9590
      56 -81.9806      57 -81.9782      58 -82.0915      59 -82.0059      60 -81.9991
      61 -81.9867      62 -82.0409      63 -82.1313      64 -82.0237      65 -81.6601
      66 -81.6271      67 -81.6198      68 -81.6624      69 -81.8251      70 -81.6053
      71 -81.6144      72 -81.6268      73 -81.5740      74 -82.0655      75 -81.6529
      76 -81.6150      77 -81.6208      78 -81.6641      79 -82.2904      80 -63.4596
      81 -63.6332      82 -63.3747      83 -63.3825      84 -63.8248      85 -63.5238
      86 -63.4287      87 -63.3815      88 -63.3933      89 -63.4440      90 -63.4810
      91 -63.6085      92 -63.4195      93 -63.3766      94 -63.4962      95 -63.4259
      96 -64.5141      97 -64.3323      98 -64.2398      99 -64.2358     100 -64.3148
     101 -64.3612     102 -64.2144     103 -64.2307     104 -64.2401     105 -64.2080
     106 -64.5671     107 -64.2646     108 -64.2395     109 -64.2447     110 -64.2915
     111 -64.6704     112 -63.3848     113 -63.8747     114 -63.2982     115 -63.3451
     116 -63.7246     117 -63.3477     118 -63.2896     119 -63.2942     120 -63.3081
     121 -63.3300     122 -63.3791     123 -63.4024     124 -63.3480     125 -63.3081
     126 -63.4829     127 -63.4121     128 -64.3895     129 -64.2036     130 -64.1208
     131 -64.1481     132 -64.1633     133 -64.2392     134 -64.1206     135 -64.1023
     136 -64.1095     137 -64.0766     138 -64.4360     139 -64.1844     140 -64.1230
     141 -64.1170     142 -64.2096     143 -64.5768     144 -64.3025     145 -63.1057
     146 -63.1107     147 -63.0815     148 -63.1167     149 -63.4567     150 -63.0590
     151 -63.0842     152 -63.1041     153 -63.0429     154 -63.4087     155 -63.1032
     156 -63.0760     157 -63.0973     158 -63.1305     159 -64.1121     160 -64.1786
     161 -64.2640     162 -64.1779     163 -64.1808     164 -64.2240     165 -64.1434
     166 -64.1405     167 -64.1505     168 -64.2009     169 -64.1720     170 -64.1614
     171 -64.1203     172 -64.2152     173 -64.2214     174 -64.1521     175 -64.1995
     176 -63.0978     177 -63.0341     178 -64.3659     179 -63.1234     180 -63.0571
     181 -63.0701     182 -63.1151     183 -64.5887     184 -63.3974     185 -63.1098
     186 -63.0853     187 -63.0565     188 -63.1203     189 -63.3564     190 -63.0497
     191 -63.0901     192 -64.2408     193 -64.2110     194 -64.3127     195 -64.2868
     196 -64.2168     197 -64.2155     198 -64.2585     199 -64.3135     200 -64.3032
     201 -64.3781     202 -64.1883     203 -64.2010     204 -64.3767     205 -64.2832
     206 -64.1937     207 -64.2071     208 -42.7136



 E-fermi :  -1.2733     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2469339260

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8217      1.00000
      2     -23.7545      1.00000
      3     -23.7160      1.00000
      4     -23.6943      1.00000
      5     -23.5966      1.00000
      6     -23.5871      1.00000
      7     -23.5525      1.00000
      8     -23.5479      1.00000
      9     -23.4704      1.00000
     10     -23.3775      1.00000
     11     -23.3374      1.00000
     12     -23.2858      1.00000
     13     -23.2727      1.00000
     14     -23.2554      1.00000
     15     -23.2437      1.00000
     16     -23.2231      1.00000
     17     -23.0493      1.00000
     18     -23.0286      1.00000
     19     -23.0161      1.00000
     20     -22.9957      1.00000
     21     -22.9907      1.00000
     22     -22.9809      1.00000
     23     -22.9634      1.00000
     24     -22.9560      1.00000
     25     -22.9522      1.00000
     26     -22.9437      1.00000
     27     -22.9284      1.00000
     28     -22.9243      1.00000
     29     -22.7039      1.00000
     30     -22.6210      1.00000
     31     -22.5765      1.00000
     32     -22.5469      1.00000
     33     -22.4493      1.00000
     34     -22.4004      1.00000
     35     -22.3723      1.00000
     36     -22.3439      1.00000
     37     -22.3381      1.00000
     38     -22.3363      1.00000
     39     -22.3163      1.00000
     40     -22.3105      1.00000
     41     -22.2965      1.00000
     42     -22.2879      1.00000
     43     -22.2725      1.00000
     44     -22.2579      1.00000
     45     -22.1420      1.00000
     46     -21.9787      1.00000
     47     -21.9416      1.00000
     48     -21.9046      1.00000
     49     -21.8629      1.00000
     50     -21.8558      1.00000
     51     -21.8553      1.00000
     52     -21.8368      1.00000
     53     -21.8220      1.00000
     54     -21.8173      1.00000
     55     -21.8168      1.00000
     56     -21.8145      1.00000
     57     -21.8095      1.00000
     58     -21.7968      1.00000
     59     -21.7939      1.00000
     60     -21.7885      1.00000
     61     -21.7864      1.00000
     62     -21.7737      1.00000
     63     -21.7631      1.00000
     64     -21.7547      1.00000
     65     -21.7451      1.00000
     66     -21.7427      1.00000
     67     -21.7339      1.00000
     68     -21.6006      1.00000
     69     -21.5831      1.00000
     70     -21.5225      1.00000
     71     -21.4962      1.00000
     72     -21.4809      1.00000
     73     -21.4513      1.00000
     74     -21.4377      1.00000
     75     -21.4101      1.00000
     76     -21.4051      1.00000
     77     -21.3851      1.00000
     78     -21.3743      1.00000
     79     -21.3625      1.00000
     80     -21.3555      1.00000
     81     -21.3242      1.00000
     82     -21.3179      1.00000
     83     -21.2854      1.00000
     84     -21.2845      1.00000
     85     -21.2786      1.00000
     86     -21.2637      1.00000
     87     -21.2396      1.00000
     88     -21.1538      1.00000
     89     -21.1435      1.00000
     90     -21.0871      1.00000
     91     -21.0790      1.00000
     92     -21.0669      1.00000
     93     -21.0505      1.00000
     94     -21.0432      1.00000
     95     -21.0307      1.00000
     96     -21.0124      1.00000
     97     -20.9998      1.00000
     98     -20.9880      1.00000
     99     -20.9816      1.00000
    100     -20.9744      1.00000
    101     -20.9696      1.00000
    102     -20.9608      1.00000
    103     -20.9546      1.00000
    104     -20.9508      1.00000
    105     -20.9334      1.00000
    106     -20.9113      1.00000
    107     -20.9102      1.00000
    108     -20.9044      1.00000
    109     -20.8931      1.00000
    110     -20.8870      1.00000
    111     -20.8792      1.00000
    112     -20.8751      1.00000
    113     -20.8688      1.00000
    114     -20.8680      1.00000
    115     -20.8309      1.00000
    116     -20.8180      1.00000
    117     -20.7340      1.00000
    118     -20.7277      1.00000
    119     -20.6926      1.00000
    120     -20.6777      1.00000
    121     -20.6522      1.00000
    122     -20.6470      1.00000
    123     -20.5457      1.00000
    124     -20.5427      1.00000
    125     -20.5182      1.00000
    126     -20.5058      1.00000
    127     -20.4798      1.00000
    128     -20.4722      1.00000
    129     -13.5595      1.00000
    130     -13.5559      1.00000
    131     -13.5498      1.00000
    132     -13.5419      1.00000
    133     -13.5324      1.00000
    134     -13.5304      1.00000
    135     -13.5230      1.00000
    136     -13.5202      1.00000
    137     -13.5127      1.00000
    138     -13.5005      1.00000
    139     -13.5004      1.00000
    140     -13.4955      1.00000
    141     -13.4878      1.00000
    142     -13.4846      1.00000
    143     -13.4812      1.00000
    144     -13.4755      1.00000
    145     -13.4701      1.00000
    146     -13.4599      1.00000
    147     -13.4572      1.00000
    148     -13.4541      1.00000
    149     -13.4521      1.00000
    150     -13.4466      1.00000
    151     -13.4360      1.00000
    152     -13.4291      1.00000
    153     -13.4275      1.00000
    154     -13.4253      1.00000
    155     -13.4246      1.00000
    156     -13.4161      1.00000
    157     -13.4088      1.00000
    158     -13.4048      1.00000
    159     -13.3998      1.00000
    160     -13.3924      1.00000
    161     -13.3892      1.00000
    162     -13.3834      1.00000
    163     -13.3814      1.00000
    164     -13.3779      1.00000
    165     -13.3764      1.00000
    166     -13.3720      1.00000
    167     -13.3714      1.00000
    168     -13.3681      1.00000
    169     -13.3566      1.00000
    170     -13.3512      1.00000
    171     -13.3457      1.00000
    172     -13.3374      1.00000
    173     -13.3311      1.00000
    174     -13.3174      1.00000
    175     -13.3027      1.00000
    176     -13.2961      1.00000
    177     -11.5772      1.00000
    178     -11.4709      1.00000
    179     -11.3954      1.00000
    180     -11.3702      1.00000
    181     -10.9643      1.00000
    182     -10.9553      1.00000
    183     -10.8616      1.00000
    184     -10.8401      1.00000
    185     -10.8212      1.00000
    186     -10.8055      1.00000
    187     -10.7500      1.00000
    188     -10.7188      1.00000
    189     -10.6768      1.00000
    190     -10.6049      1.00000
    191     -10.5683      1.00000
    192     -10.5215      1.00000
    193     -10.2155      1.00000
    194     -10.1567      1.00000
    195     -10.1264      1.00000
    196     -10.0983      1.00000
    197     -10.0409      1.00000
    198     -10.0021      1.00000
    199      -9.9670      1.00000
    200      -9.9631      1.00000
    201      -9.9321      1.00000
    202      -9.8324      1.00000
    203      -9.8038      1.00000
    204      -9.7724      1.00000
    205      -9.5521      1.00000
    206      -9.4794      1.00000
    207      -9.3172      1.00000
    208      -9.2656      1.00000
    209      -9.0677      1.00000
    210      -9.0460      1.00000
    211      -9.0293      1.00000
    212      -8.9364      1.00000
    213      -8.8922      1.00000
    214      -8.8446      1.00000
    215      -8.8333      1.00000
    216      -8.8078      1.00000
    217      -8.8065      1.00000
    218      -8.7807      1.00000
    219      -8.7604      1.00000
    220      -8.7443      1.00000
    221      -8.6411      1.00000
    222      -8.5757      1.00000
    223      -8.4735      1.00000
    224      -8.4017      1.00000
    225      -8.3554      1.00000
    226      -8.1996      1.00000
    227      -8.1864      1.00000
    228      -8.1459      1.00000
    229      -8.0605      1.00000
    230      -8.0398      1.00000
    231      -7.9914      1.00000
    232      -7.9840      1.00000
    233      -7.9712      1.00000
    234      -7.9468      1.00000
    235      -7.9113      1.00000
    236      -7.8990      1.00000
    237      -7.8885      1.00000
    238      -7.8606      1.00000
    239      -7.8376      1.00000
    240      -7.8186      1.00000
    241      -7.8054      1.00000
    242      -7.7856      1.00000
    243      -7.7715      1.00000
    244      -7.7157      1.00000
    245      -7.7139      1.00000
    246      -7.6900      1.00000
    247      -7.6625      1.00000
    248      -7.6379      1.00000
    249      -7.5903      1.00000
    250      -7.5543      1.00000
    251      -7.5387      1.00000
    252      -7.5256      1.00000
    253      -7.5166      1.00000
    254      -7.4682      1.00000
    255      -7.4453      1.00000
    256      -7.4041      1.00000
    257      -7.3982      1.00000
    258      -7.3920      1.00000
    259      -7.3402      1.00000
    260      -7.3329      1.00000
    261      -7.2826      1.00000
    262      -7.2050      1.00000
    263      -6.8911      1.00000
    264      -6.8544      1.00000
    265      -6.8362      1.00000
    266      -6.8026      1.00000
    267      -6.7747      1.00000
    268      -6.7717      1.00000
    269      -6.7423      1.00000
    270      -6.7369      1.00000
    271      -6.7012      1.00000
    272      -6.6959      1.00000
    273      -6.6753      1.00000
    274      -6.6520      1.00000
    275      -6.6399      1.00000
    276      -6.5976      1.00000
    277      -6.5963      1.00000
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    279      -6.5498      1.00000
    280      -6.5434      1.00000
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    283      -6.4646      1.00000
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    285      -6.4121      1.00000
    286      -6.3972      1.00000
    287      -6.3867      1.00000
    288      -6.3680      1.00000
    289      -6.3592      1.00000
    290      -6.3143      1.00000
    291      -6.2876      1.00000
    292      -6.2829      1.00000
    293      -6.2478      1.00000
    294      -6.2204      1.00000
    295      -6.2036      1.00000
    296      -6.1855      1.00000
    297      -6.1806      1.00000
    298      -6.1679      1.00000
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    300      -6.1263      1.00000
    301      -6.1111      1.00000
    302      -6.0692      1.00000
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    307      -5.9939      1.00000
    308      -5.9601      1.00000
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    310      -5.8672      1.00000
    311      -5.8343      1.00000
    312      -5.7930      1.00000
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    315      -5.7318      1.00000
    316      -5.7015      1.00000
    317      -5.6790      1.00000
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    700      11.1749      0.00000
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    730      11.7471      0.00000
    731      11.8068      0.00000
    732      11.8113      0.00000
    733      11.8372      0.00000
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    736      11.8535      0.00000
    737      11.8674      0.00000
    738      11.8732      0.00000
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    746      12.0024      0.00000
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    750      12.0406      0.00000
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    766      12.2836      0.00000
    767      12.2994      0.00000
    768      12.3877      0.00000
 Fermi energy:        -1.2733131234

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7860      1.00000
      2     -23.7515      1.00000
      3     -23.7176      1.00000
      4     -23.6886      1.00000
      5     -23.5900      1.00000
      6     -23.5855      1.00000
      7     -23.5523      1.00000
      8     -23.5438      1.00000
      9     -23.4198      1.00000
     10     -23.3859      1.00000
     11     -23.3421      1.00000
     12     -23.2826      1.00000
     13     -23.2659      1.00000
     14     -23.2516      1.00000
     15     -23.2399      1.00000
     16     -23.2192      1.00000
     17     -23.0402      1.00000
     18     -23.0216      1.00000
     19     -23.0089      1.00000
     20     -22.9992      1.00000
     21     -22.9920      1.00000
     22     -22.9762      1.00000
     23     -22.9577      1.00000
     24     -22.9549      1.00000
     25     -22.9498      1.00000
     26     -22.9402      1.00000
     27     -22.9258      1.00000
     28     -22.9190      1.00000
     29     -22.6394      1.00000
     30     -22.6167      1.00000
     31     -22.5769      1.00000
     32     -22.5415      1.00000
     33     -22.4316      1.00000
     34     -22.3851      1.00000
     35     -22.3623      1.00000
     36     -22.3407      1.00000
     37     -22.3337      1.00000
     38     -22.3316      1.00000
     39     -22.3124      1.00000
     40     -22.3085      1.00000
     41     -22.2985      1.00000
     42     -22.2859      1.00000
     43     -22.2722      1.00000
     44     -22.2491      1.00000
     45     -21.9699      1.00000
     46     -21.9486      1.00000
     47     -21.9110      1.00000
     48     -21.8641      1.00000
     49     -21.8625      1.00000
     50     -21.8513      1.00000
     51     -21.8403      1.00000
     52     -21.8220      1.00000
     53     -21.8176      1.00000
     54     -21.8159      1.00000
     55     -21.8152      1.00000
     56     -21.8101      1.00000
     57     -21.7964      1.00000
     58     -21.7937      1.00000
     59     -21.7884      1.00000
     60     -21.7860      1.00000
     61     -21.7725      1.00000
     62     -21.7569      1.00000
     63     -21.7450      1.00000
     64     -21.7426      1.00000
     65     -21.7389      1.00000
     66     -21.7340      1.00000
     67     -21.6121      1.00000
     68     -21.5757      1.00000
     69     -21.5425      1.00000
     70     -21.4906      1.00000
     71     -21.4697      1.00000
     72     -21.4464      1.00000
     73     -21.4263      1.00000
     74     -21.4096      1.00000
     75     -21.3830      1.00000
     76     -21.3691      1.00000
     77     -21.3639      1.00000
     78     -21.3279      1.00000
     79     -21.3198      1.00000
     80     -21.2849      1.00000
     81     -21.2814      1.00000
     82     -21.2712      1.00000
     83     -21.2497      1.00000
     84     -21.2274      1.00000
     85     -21.1722      1.00000
     86     -21.1659      1.00000
     87     -21.1439      1.00000
     88     -21.1272      1.00000
     89     -21.0982      1.00000
     90     -21.0763      1.00000
     91     -21.0681      1.00000
     92     -21.0613      1.00000
     93     -21.0458      1.00000
     94     -21.0416      1.00000
     95     -21.0119      1.00000
     96     -21.0003      1.00000
     97     -20.9980      1.00000
     98     -20.9822      1.00000
     99     -20.9763      1.00000
    100     -20.9726      1.00000
    101     -20.9694      1.00000
    102     -20.9591      1.00000
    103     -20.9507      1.00000
    104     -20.9460      1.00000
    105     -20.9170      1.00000
    106     -20.9110      1.00000
    107     -20.9097      1.00000
    108     -20.8973      1.00000
    109     -20.8914      1.00000
    110     -20.8813      1.00000
    111     -20.8748      1.00000
    112     -20.8688      1.00000
    113     -20.8679      1.00000
    114     -20.8347      1.00000
    115     -20.8307      1.00000
    116     -20.8179      1.00000
    117     -20.7335      1.00000
    118     -20.7278      1.00000
    119     -20.6917      1.00000
    120     -20.6778      1.00000
    121     -20.6521      1.00000
    122     -20.6470      1.00000
    123     -20.5454      1.00000
    124     -20.5426      1.00000
    125     -20.5172      1.00000
    126     -20.5060      1.00000
    127     -20.4798      1.00000
    128     -20.4722      1.00000
    129     -13.5599      1.00000
    130     -13.5560      1.00000
    131     -13.5498      1.00000
    132     -13.5419      1.00000
    133     -13.5325      1.00000
    134     -13.5304      1.00000
    135     -13.5230      1.00000
    136     -13.5203      1.00000
    137     -13.5127      1.00000
    138     -13.5004      1.00000
    139     -13.5004      1.00000
    140     -13.4955      1.00000
    141     -13.4879      1.00000
    142     -13.4849      1.00000
    143     -13.4812      1.00000
    144     -13.4757      1.00000
    145     -13.4695      1.00000
    146     -13.4599      1.00000
    147     -13.4572      1.00000
    148     -13.4541      1.00000
    149     -13.4521      1.00000
    150     -13.4466      1.00000
    151     -13.4360      1.00000
    152     -13.4291      1.00000
    153     -13.4275      1.00000
    154     -13.4251      1.00000
    155     -13.4243      1.00000
    156     -13.4161      1.00000
    157     -13.4088      1.00000
    158     -13.4048      1.00000
    159     -13.3998      1.00000
    160     -13.3924      1.00000
    161     -13.3892      1.00000
    162     -13.3832      1.00000
    163     -13.3814      1.00000
    164     -13.3779      1.00000
    165     -13.3764      1.00000
    166     -13.3719      1.00000
    167     -13.3714      1.00000
    168     -13.3681      1.00000
    169     -13.3566      1.00000
    170     -13.3512      1.00000
    171     -13.3457      1.00000
    172     -13.3374      1.00000
    173     -13.3311      1.00000
    174     -13.3174      1.00000
    175     -13.3026      1.00000
    176     -13.2961      1.00000
    177     -11.5705      1.00000
    178     -11.4583      1.00000
    179     -11.3787      1.00000
    180     -11.3416      1.00000
    181     -10.9582      1.00000
    182     -10.9413      1.00000
    183     -10.8304      1.00000
    184     -10.8163      1.00000
    185     -10.8091      1.00000
    186     -10.7738      1.00000
    187     -10.7119      1.00000
    188     -10.6999      1.00000
    189     -10.6553      1.00000
    190     -10.5919      1.00000
    191     -10.5482      1.00000
    192     -10.4915      1.00000
    193     -10.1676      1.00000
    194     -10.1206      1.00000
    195     -10.0965      1.00000
    196     -10.0543      1.00000
    197     -10.0338      1.00000
    198      -9.9955      1.00000
    199      -9.9512      1.00000
    200      -9.9066      1.00000
    201      -9.8356      1.00000
    202      -9.8132      1.00000
    203      -9.7725      1.00000
    204      -9.7664      1.00000
    205      -9.2579      1.00000
    206      -9.0580      1.00000
    207      -8.9920      1.00000
    208      -8.9589      1.00000
    209      -8.9159      1.00000
    210      -8.8864      1.00000
    211      -8.8272      1.00000
    212      -8.8215      1.00000
    213      -8.7946      1.00000
    214      -8.7809      1.00000
    215      -8.7632      1.00000
    216      -8.6654      1.00000
    217      -8.6167      1.00000
    218      -8.4773      1.00000
    219      -8.4160      1.00000
    220      -8.3728      1.00000
    221      -8.2183      1.00000
    222      -8.1891      1.00000
    223      -8.1344      1.00000
    224      -8.0802      1.00000
    225      -8.0394      1.00000
    226      -8.0067      1.00000
    227      -7.9870      1.00000
    228      -7.9696      1.00000
    229      -7.9619      1.00000
    230      -7.9115      1.00000
    231      -7.9016      1.00000
    232      -7.8868      1.00000
    233      -7.8580      1.00000
    234      -7.8374      1.00000
    235      -7.8193      1.00000
    236      -7.8102      1.00000
    237      -7.7856      1.00000
    238      -7.7747      1.00000
    239      -7.7211      1.00000
    240      -7.7120      1.00000
    241      -7.6913      1.00000
    242      -7.6840      1.00000
    243      -7.6310      1.00000
    244      -7.5879      1.00000
    245      -7.5580      1.00000
    246      -7.5488      1.00000
    247      -7.5258      1.00000
    248      -7.4993      1.00000
    249      -7.4719      1.00000
    250      -7.4547      1.00000
    251      -7.4042      1.00000
    252      -7.3986      1.00000
    253      -7.3593      1.00000
    254      -7.3505      1.00000
    255      -7.3249      1.00000
    256      -7.2670      1.00000
    257      -7.1264      1.00000
    258      -7.0058      1.00000
    259      -6.8719      1.00000
    260      -6.8463      1.00000
    261      -6.8046      1.00000
    262      -6.7898      1.00000
    263      -6.7796      1.00000
    264      -6.7687      1.00000
    265      -6.7588      1.00000
    266      -6.7390      1.00000
    267      -6.7199      1.00000
    268      -6.6965      1.00000
    269      -6.6794      1.00000
    270      -6.6628      1.00000
    271      -6.6510      1.00000
    272      -6.6211      1.00000
    273      -6.5920      1.00000
    274      -6.5798      1.00000
    275      -6.5516      1.00000
    276      -6.5444      1.00000
    277      -6.5422      1.00000
    278      -6.5041      1.00000
    279      -6.4899      1.00000
    280      -6.4668      1.00000
    281      -6.4456      1.00000
    282      -6.4223      1.00000
    283      -6.3968      1.00000
    284      -6.3884      1.00000
    285      -6.3719      1.00000
    286      -6.3649      1.00000
    287      -6.3573      1.00000
    288      -6.2985      1.00000
    289      -6.2769      1.00000
    290      -6.2491      1.00000
    291      -6.2287      1.00000
    292      -6.2165      1.00000
    293      -6.1981      1.00000
    294      -6.1632      1.00000
    295      -6.1488      1.00000
    296      -6.1407      1.00000
    297      -6.1254      1.00000
    298      -6.1112      1.00000
    299      -6.0673      1.00000
    300      -6.0543      1.00000
    301      -6.0336      1.00000
    302      -6.0275      1.00000
    303      -6.0162      1.00000
    304      -5.9809      1.00000
    305      -5.8943      1.00000
    306      -5.8814      1.00000
    307      -5.8572      1.00000
    308      -5.7794      1.00000
    309      -5.7684      1.00000
    310      -5.7531      1.00000
    311      -5.7353      1.00000
    312      -5.6990      1.00000
    313      -5.6715      1.00000
    314      -5.5586      1.00000
    315      -5.5103      1.00000
    316      -5.4898      1.00000
    317      -5.4517      1.00000
    318      -5.4108      1.00000
    319      -5.3938      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.002   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.002   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.751   0.048  -0.147  -0.764  -0.054   0.135  -0.020   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.587  -0.012  -0.054  -0.611   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.517   0.135   0.008  -0.544   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.764  -0.054   0.135   0.785   0.061  -0.122   0.024   0.001  -0.009   0.005  -0.024   0.004  -0.005
 -0.054  -0.611   0.008   0.061   0.646  -0.004   0.081   0.004   0.005  -0.023   0.014   0.000   0.005
  0.135   0.008  -0.544  -0.122  -0.004   0.582  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.020  -0.073   0.042   0.024   0.081  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.009   0.005   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.023   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.005   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.100
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.694
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.287
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.259
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.307
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.955
--------------------------------------------------
tot        238.816 628.518   6.280 873.614



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.002
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.232   0.000   0.237
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.083   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.0165: real time    158.8486
    FORNL :  cpu time      0.7031: real time      0.7062
    STRESS:  cpu time      2.1030: real time      2.1122
    FORCOR:  cpu time      0.2143: real time      0.2152
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.61228-13338.25214-14531.16764   331.12708  -222.35536   893.80032
  Hartree  8697.69744  9747.41481  8667.72132   207.77617  -170.04724   709.95601
  E(xc)   -3261.08514 -3257.01334 -3259.94384    -0.99646    -0.05743     0.28489
  Local  -10023.44684-12229.14536 -9956.51686  -534.10987   397.00017 -1600.13897
  n-local  -530.35005  -581.84150  -550.44263    13.05462     0.06726    -3.26606
  augment   651.94800   657.58301   653.57633    -3.83540     0.21655    -0.84442
  Kinetic 19621.45793 19629.71943 19621.32453   -10.71245     7.41855    -1.48357
  Fock    -3082.94441 -3078.50779 -3082.24349     0.36482    -1.33643     0.93265
  -------------------------------------------------------------------------------------
  Total     -49.11496   -52.82249   -40.47191     2.66850    10.90607    -0.75916
  in kB     -25.96417   -27.92412   -21.39510     1.41068     5.76539    -0.40132
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.340E+01 -.124E+02 0.318E+02   -.377E+01 0.127E+02 -.312E+02   0.272E+00 -.192E+00 -.451E+00
   0.242E+01 -.584E+01 0.203E+02   -.278E+01 0.559E+01 -.198E+02   0.262E+00 0.184E+00 -.372E+00
   -.136E+01 0.893E+01 0.284E+02   0.140E+01 -.969E+01 -.280E+02   -.187E-01 0.548E+00 -.282E+00
   -.181E+01 -.103E+02 0.308E+02   0.132E+01 0.984E+01 -.302E+02   0.337E+00 0.329E+00 -.392E+00
   0.447E+01 -.664E+01 0.312E+02   -.475E+01 0.643E+01 -.306E+02   0.207E+00 0.157E+00 -.455E+00
   0.499E+01 0.225E+01 0.242E+02   -.529E+01 -.220E+01 -.237E+02   0.224E+00 -.195E-01 -.396E+00
   0.251E+01 -.507E+01 0.283E+02   -.303E+01 0.468E+01 -.278E+02   0.361E+00 0.279E+00 -.380E+00
   0.157E+02 -.150E+02 0.262E+02   -.155E+02 0.143E+02 -.257E+02   -.907E-01 0.555E+00 -.344E+00
   -.170E-01 0.203E+01 -.197E+02   0.258E+00 -.171E+01 0.194E+02   -.178E+00 -.239E+00 0.257E+00
   -.825E+00 0.846E+01 -.277E+02   0.109E+01 -.815E+01 0.273E+02   -.192E+00 -.229E+00 0.340E+00
   -.310E+01 0.720E+01 -.280E+02   0.340E+01 -.715E+01 0.274E+02   -.216E+00 -.406E-01 0.515E+00
   -.359E+01 0.507E+01 -.259E+02   0.390E+01 -.482E+01 0.254E+02   -.233E+00 -.186E+00 0.404E+00
   -.728E+01 0.234E+01 -.224E+02   0.765E+01 -.198E+01 0.219E+02   -.272E+00 -.261E+00 0.337E+00
   -.154E+02 0.154E+02 -.486E+02   0.156E+02 -.150E+02 0.483E+02   -.164E+00 -.335E+00 0.267E+00
   -.402E+01 0.767E+01 -.266E+02   0.437E+01 -.742E+01 0.260E+02   -.253E+00 -.192E+00 0.411E+00
   -.304E+01 -.983E+01 -.331E+02   0.344E+01 0.953E+01 0.324E+02   -.285E+00 0.200E+00 0.528E+00
   -.134E+02 -.487E+01 -.574E+01   0.125E+02 0.451E+01 0.488E+01   0.899E+00 0.398E+00 0.903E+00
   -.113E+02 -.768E+01 -.662E+01   0.106E+02 0.699E+01 0.576E+01   0.758E+00 0.754E+00 0.896E+00
   -.121E+02 -.726E+01 -.603E+01   0.114E+02 0.652E+01 0.525E+01   0.789E+00 0.807E+00 0.815E+00
   -.112E+02 -.776E+01 -.472E+01   0.107E+02 0.711E+01 0.404E+01   0.550E+00 0.708E+00 0.712E+00
   -.118E+02 -.571E+01 -.652E+01   0.118E+02 0.618E+01 0.623E+01   0.382E-01 -.470E+00 0.299E+00
   -.120E+02 -.612E+01 -.520E+01   0.113E+02 0.548E+01 0.441E+01   0.783E+00 0.699E+00 0.821E+00
   -.115E+02 -.675E+01 -.564E+01   0.107E+02 0.612E+01 0.493E+01   0.801E+00 0.690E+00 0.739E+00
   0.126E+02 0.810E+01 0.643E+01   -.118E+02 -.743E+01 -.562E+01   -.789E+00 -.725E+00 -.853E+00
   0.129E+02 0.537E+01 0.562E+01   -.121E+02 -.477E+01 -.482E+01   -.795E+00 -.655E+00 -.821E+00
   0.147E+02 0.713E+01 0.911E+01   -.141E+02 -.643E+01 -.881E+01   -.575E+00 -.761E+00 -.308E+00
   0.130E+02 0.862E+01 0.553E+01   -.123E+02 -.796E+01 -.466E+01   -.763E+00 -.714E+00 -.908E+00
   0.116E+02 0.704E+01 0.489E+01   -.108E+02 -.634E+01 -.414E+01   -.851E+00 -.755E+00 -.773E+00
   0.957E+01 0.218E+01 0.256E+01   -.880E+01 -.156E+01 -.174E+01   -.811E+00 -.684E+00 -.857E+00
   0.117E+02 0.699E+01 0.723E+01   -.109E+02 -.631E+01 -.640E+01   -.880E+00 -.734E+00 -.866E+00
   0.125E+02 0.118E+02 0.157E+01   -.117E+02 -.102E+02 -.168E+01   -.784E+00 -.164E+01 0.130E+00
   -.188E+02 -.127E+02 -.177E+02   0.210E+02 0.131E+02 0.173E+02   -.214E+01 -.396E+00 0.494E+00
   -.155E+02 -.173E+02 -.215E+02   0.176E+02 0.179E+02 0.209E+02   -.212E+01 -.562E+00 0.628E+00
   -.226E+02 -.117E+02 -.118E+02   0.250E+02 0.115E+02 0.111E+02   -.237E+01 0.154E+00 0.717E+00
   -.191E+02 -.578E+01 -.226E+02   0.210E+02 0.577E+01 0.221E+02   -.185E+01 -.675E-03 0.433E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.108E+02 0.180E+02   -.212E+01 -.504E+00 0.696E+00
   -.192E+02 -.141E+02 -.172E+02   0.215E+02 0.145E+02 0.168E+02   -.221E+01 -.384E+00 0.471E+00
   -.171E+02 -.118E+02 -.155E+02   0.192E+02 0.121E+02 0.151E+02   -.206E+01 -.283E+00 0.374E+00
   -.187E+02 -.105E+02 -.188E+02   0.210E+02 0.106E+02 0.182E+02   -.226E+01 -.150E+00 0.600E+00
   0.281E+02 0.113E+02 0.180E+02   -.310E+02 -.113E+02 -.174E+02   0.280E+01 -.185E-01 -.596E+00
   0.212E+02 0.116E+02 0.181E+02   -.228E+02 -.117E+02 -.176E+02   0.159E+01 0.131E+00 -.464E+00
   0.193E+02 0.132E+02 0.187E+02   -.215E+02 -.136E+02 -.181E+02   0.217E+01 0.441E+00 -.593E+00
   0.188E+02 0.122E+02 0.181E+02   -.208E+02 -.126E+02 -.176E+02   0.201E+01 0.393E+00 -.451E+00
   -.243E+00 0.999E+01 0.189E+02   -.137E+01 -.104E+02 -.182E+02   0.159E+01 0.402E+00 -.733E+00
   0.186E+02 0.117E+02 0.178E+02   -.213E+02 -.114E+02 -.169E+02   0.262E+01 -.223E+00 -.917E+00
   0.179E+02 0.104E+02 0.180E+02   -.200E+02 -.107E+02 -.174E+02   0.201E+01 0.320E+00 -.610E+00
   0.182E+02 0.109E+02 0.170E+02   -.205E+02 -.114E+02 -.164E+02   0.220E+01 0.554E+00 -.657E+00
   -.705E+01 0.595E+01 -.235E+02   0.954E+01 -.547E+01 0.206E+02   -.247E+01 -.476E+00 0.286E+01
   0.572E+01 0.517E+01 -.385E+02   -.369E+01 -.527E+01 0.368E+02   -.202E+01 0.895E-01 0.176E+01
   -.967E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.198E+02   -.228E+01 -.848E-01 0.262E+01
   -.917E+01 0.877E+01 -.268E+02   0.114E+02 -.882E+01 0.242E+02   -.220E+01 0.430E-01 0.260E+01
   -.958E+01 0.663E+01 -.251E+02   0.113E+02 -.650E+01 0.232E+02   -.166E+01 -.128E+00 0.188E+01
   -.128E+02 0.744E+01 -.287E+02   0.149E+02 -.718E+01 0.258E+02   -.211E+01 -.247E+00 0.290E+01
   -.661E+01 0.103E+02 -.252E+02   0.900E+01 -.102E+02 0.225E+02   -.234E+01 -.879E-01 0.266E+01
   -.765E+01 0.967E+01 -.251E+02   0.100E+02 -.954E+01 0.225E+02   -.233E+01 -.127E+00 0.259E+01
   0.130E+02 -.140E+02 0.261E+02   -.154E+02 0.140E+02 -.234E+02   0.242E+01 0.466E-01 -.259E+01
   0.911E+01 -.902E+01 0.234E+02   -.114E+02 0.903E+01 -.209E+02   0.228E+01 -.566E-02 -.247E+01
   0.994E+01 -.352E+01 0.256E+02   -.124E+02 0.276E+01 -.226E+02   0.245E+01 0.769E+00 -.303E+01
   0.614E+01 -.922E+01 0.271E+02   -.857E+01 0.887E+01 -.248E+02   0.240E+01 0.339E+00 -.224E+01
   0.189E+01 -.167E+02 0.246E+02   -.418E+01 0.166E+02 -.221E+02   0.226E+01 0.663E-01 -.252E+01
   0.713E+01 -.878E+01 0.232E+02   -.951E+01 0.883E+01 -.204E+02   0.234E+01 -.501E-01 -.272E+01
   0.650E+01 -.661E+01 0.250E+02   -.851E+01 0.638E+01 -.227E+02   0.198E+01 0.236E+00 -.231E+01
   0.780E+01 -.102E+02 0.279E+02   -.101E+02 0.937E+01 -.245E+02   0.225E+01 0.850E+00 -.335E+01
   0.205E+01 -.248E+02 0.573E+01   -.533E+01 0.232E+02 -.568E+01   0.321E+01 0.153E+01 -.555E-01
   0.663E+00 -.991E+01 -.159E+02   -.411E+01 0.797E+01 0.182E+02   0.339E+01 0.191E+01 -.225E+01
   0.773E+00 -.135E+02 -.113E+02   -.399E+01 0.117E+02 0.131E+02   0.316E+01 0.184E+01 -.181E+01
   0.139E+01 -.180E+02 -.132E+02   -.473E+01 0.160E+02 0.152E+02   0.330E+01 0.200E+01 -.192E+01
   0.430E+00 -.187E+02 -.117E+02   -.365E+01 0.166E+02 0.137E+02   0.317E+01 0.203E+01 -.198E+01
   0.150E+00 -.159E+02 -.144E+02   -.307E+01 0.142E+02 0.159E+02   0.288E+01 0.172E+01 -.146E+01
   0.538E+00 -.149E+02 -.113E+02   -.393E+01 0.129E+02 0.133E+02   0.335E+01 0.189E+01 -.203E+01
   0.974E+00 -.175E+02 -.122E+02   -.414E+01 0.156E+02 0.141E+02   0.312E+01 0.185E+01 -.191E+01
   0.882E+00 0.147E+02 0.141E+02   0.227E+01 -.128E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.904E+00 0.161E+02 0.112E+02   0.413E+01 -.141E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.135E+02 0.276E+02 0.213E+02   -.121E+02 -.264E+02 -.241E+02   -.141E+01 -.123E+01 0.267E+01
   -.860E+00 0.157E+02 0.126E+02   0.418E+01 -.140E+02 -.147E+02   -.327E+01 -.171E+01 0.203E+01
   -.275E+01 0.144E+02 0.133E+02   0.609E+01 -.125E+02 -.153E+02   -.328E+01 -.194E+01 0.196E+01
   -.192E+01 0.152E+02 0.769E+01   0.520E+01 -.133E+02 -.964E+01   -.321E+01 -.191E+01 0.191E+01
   -.450E+01 0.202E+02 0.152E+02   0.776E+01 -.182E+02 -.171E+02   -.320E+01 -.201E+01 0.188E+01
   0.440E+00 0.192E+02 0.127E+02   0.105E+01 -.178E+02 -.144E+02   -.147E+01 -.146E+01 0.166E+01
   0.681E+02 0.672E+02 -.187E+02   -.811E+02 -.808E+02 0.253E+02   0.105E+02 0.111E+02 -.531E+01
   0.667E+02 0.671E+02 -.204E+02   -.779E+02 -.807E+02 0.269E+02   0.911E+01 0.111E+02 -.529E+01
   0.646E+02 0.660E+02 -.191E+02   -.774E+02 -.789E+02 0.257E+02   0.103E+02 0.105E+02 -.539E+01
   0.644E+02 0.646E+02 -.198E+02   -.770E+02 -.773E+02 0.264E+02   0.102E+02 0.103E+02 -.533E+01
   -.294E+02 0.946E+02 -.389E+02   0.161E+02 -.108E+03 0.455E+02   0.109E+02 0.113E+02 -.538E+01
   0.619E+02 0.666E+02 -.198E+02   -.749E+02 -.801E+02 0.264E+02   0.105E+02 0.110E+02 -.535E+01
   0.637E+02 0.595E+02 -.221E+02   -.764E+02 -.721E+02 0.289E+02   0.103E+02 0.102E+02 -.545E+01
   0.638E+02 0.640E+02 -.218E+02   -.766E+02 -.768E+02 0.283E+02   0.104E+02 0.104E+02 -.533E+01
   -.653E+02 -.649E+02 0.188E+02   0.781E+02 0.777E+02 -.254E+02   -.104E+02 -.104E+02 0.539E+01
   -.642E+02 -.717E+02 0.155E+02   0.772E+02 0.838E+02 -.221E+02   -.105E+02 -.985E+01 0.537E+01
   -.686E+02 -.652E+02 0.227E+02   0.815E+02 0.781E+02 -.290E+02   -.104E+02 -.105E+02 0.510E+01
   -.674E+02 -.508E+02 0.107E+02   0.792E+02 0.628E+02 -.171E+02   -.956E+01 -.979E+01 0.520E+01
   -.632E+02 -.603E+02 0.211E+02   0.759E+02 0.730E+02 -.277E+02   -.103E+02 -.103E+02 0.536E+01
   -.634E+02 -.685E+02 0.227E+02   0.760E+02 0.817E+02 -.296E+02   -.102E+02 -.107E+02 0.561E+01
   -.587E+02 -.690E+02 0.261E+02   0.708E+02 0.824E+02 -.330E+02   -.981E+01 -.108E+02 0.562E+01
   -.626E+02 -.637E+02 0.187E+02   0.753E+02 0.768E+02 -.252E+02   -.103E+02 -.106E+02 0.527E+01
   -.313E+02 -.581E+02 -.789E+02   0.388E+02 0.673E+02 0.946E+02   -.607E+01 -.744E+01 -.127E+02
   -.161E+02 -.453E+02 -.105E+03   0.217E+02 0.531E+02 0.123E+03   -.454E+01 -.629E+01 -.143E+02
   -.331E+02 -.422E+02 -.821E+02   0.404E+02 0.502E+02 0.981E+02   -.591E+01 -.644E+01 -.130E+02
   -.307E+02 -.515E+02 -.894E+02   0.376E+02 0.596E+02 0.106E+03   -.559E+01 -.661E+01 -.133E+02
   -.313E+02 -.507E+02 -.882E+02   0.387E+02 0.583E+02 0.105E+03   -.599E+01 -.621E+01 -.134E+02
   -.348E+02 -.456E+02 -.927E+02   0.424E+02 0.540E+02 0.109E+03   -.617E+01 -.687E+01 -.130E+02
   -.287E+02 -.451E+02 -.860E+02   0.358E+02 0.530E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.302E+02 -.478E+02 -.850E+02   0.376E+02 0.557E+02 0.101E+03   -.598E+01 -.636E+01 -.128E+02
   0.343E+02 0.434E+02 0.901E+02   -.412E+02 -.514E+02 -.106E+03   0.562E+01 0.652E+01 0.132E+02
   0.318E+02 0.473E+02 0.840E+02   -.390E+02 -.550E+02 -.100E+03   0.586E+01 0.630E+01 0.131E+02
   0.412E+02 0.608E+02 0.900E+02   -.483E+02 -.703E+02 -.105E+03   0.578E+01 0.769E+01 0.121E+02
   0.324E+02 0.457E+02 0.887E+02   -.402E+02 -.535E+02 -.105E+03   0.635E+01 0.631E+01 0.129E+02
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 -----------------------------------------------------------------------------------------------
   0.237E+00 -.169E+01 0.150E+01   0.572E-12 -.817E-13 -.213E-13   0.295E+00 0.112E+01 -.110E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59946      2.71257      4.97894         0.002988      0.031506     -0.003967
      1.61052     -1.00054     11.88311        -0.003834      0.000538      0.004633
      1.84856     10.11922      4.95458         0.022496     -0.019157     -0.002380
     -0.21386      6.48968     11.87284        -0.027164     -0.011898      0.003086
     10.92747      2.64894      4.98783        -0.000430      0.001364      0.004887
      8.94924     -0.97104     11.85517         0.003647      0.019363     -0.006835
      9.10671     10.13299      4.98909        -0.018261     -0.011252      0.004768
      7.19093      6.47143     11.83959         0.035983     -0.023280      0.003639
     -0.06535      1.22994      1.91474        -0.001986     -0.004316      0.014110
     -2.03758     -2.43511      8.79664        -0.000249      0.002367      0.001563
     -1.87042      8.70835      1.87713         0.002498     -0.008887     -0.002059
     -3.84911      5.08628      8.78039         0.002021     -0.003019     -0.005697
      7.27100      1.22702      1.91808         0.005071      0.001947      0.004676
      5.29484     -2.40838      8.81474         0.002825      0.004005      0.015138
      5.46923      8.73467      1.89263         0.001341     -0.003379     -0.002475
      3.48034      5.03302      8.76707         0.006596     -0.029318     -0.003578
      1.85446     -5.25291     12.34149        -0.006905     -0.000595      0.002895
      2.03419      5.94913      5.46984        -0.000191      0.003364      0.002153
      0.05518      2.29446     12.33868         0.001246     -0.001058     -0.001282
     11.18818     -1.59464      5.45785        -0.001564     -0.000864     -0.000397
      9.20386     -5.19969     12.34889         0.003225      0.003251     -0.000351
      9.36175      5.93496      5.46133         0.002556      0.001270      0.000325
      7.38085      2.28231     12.34219         0.000367      0.001590     -0.001606
     -0.29727      5.45154      1.41862        -0.000840     -0.001668     -0.004079
     -2.27960      1.81276      8.29832         0.000966     -0.001167      0.002114
     -2.12511     12.95840      1.38834        -0.003148     -0.002752     -0.006337
     -4.09172      9.29987      8.30070         0.000013      0.003016     -0.002639
      7.02026      5.44429      1.42724         0.000002     -0.000833      0.000880
      5.04277      1.78483      8.30389         0.001172     -0.002208     -0.000455
      5.22649     12.96449      1.41915        -0.002405     -0.001346     -0.002307
      3.23730      9.35823      8.26596         0.005408      0.006245      0.001624
      3.82935      5.40291      1.16981         0.002759     -0.004861      0.002479
      1.84101      1.76442      8.06277         0.003056     -0.000479     -0.002808
      2.03098     12.90047      1.17070        -0.019151      0.003642     -0.006016
      0.02983      9.28691      8.03692         0.004071     -0.002215      0.006137
     11.15832      5.39652      1.17069         0.005032      0.003162     -0.004723
      9.18547      1.74638      8.06226        -0.013718      0.011851      0.009777
      9.34607     12.91553      1.16422         0.013419     -0.005958     -0.010832
      7.36894      9.24408      8.06011         0.003061     -0.005058     -0.001479
     -0.28682     -1.50832      5.71877        -0.000817      0.000012      0.002453
     -2.26902     -5.16906     12.56596        -0.003062      0.000333     -0.001018
     -2.09642      5.98692      5.70482         0.002801      0.009962     -0.002214
     -4.07407      2.33803     12.58300        -0.012177     -0.001835     -0.008240
      7.11587     -1.53078      5.71396         0.000257      0.004786      0.003280
      5.03394     -5.17137     12.60103        -0.009933      0.001597      0.006469
      5.22841      5.98531      5.71331        -0.002830     -0.002076     -0.000784
      3.24864      2.33917     12.58293         0.003674      0.001185     -0.003749
      3.77366      2.43143      1.05479        -0.007492     -0.005447      0.001010
      1.74634     -1.22088      8.03045        -0.003895     -0.003957      0.002722
      1.97548      9.92610      1.07415        -0.003893     -0.002877     -0.002643
     -0.01822      6.29858      7.95592         0.011102      0.001570     -0.003102
     11.09684      2.40146      1.08291         0.000880      0.001830     -0.002911
      9.16991     -1.23256      7.96620        -0.005007      0.002761      0.003513
      9.30208      9.92681      1.07469         0.013629     -0.000183     -0.009009
      7.31468      6.26812      7.95613         0.001103      0.007025      0.008140
     -0.23112      1.46824      5.80840         0.008281      0.004384     -0.004643
     -2.22375     -2.18689     12.67765        -0.002185     -0.004735      0.003073
     -2.05205      8.96564      5.80397         0.007599      0.011664      0.007116
     -4.02385      5.31563     12.67865        -0.004695     -0.002334      0.001753
      7.08947      1.45177      5.81620        -0.001491     -0.001666      0.001123
      5.09931     -2.19414     12.69116        -0.002172      0.003364      0.000215
      5.29480      8.96936      5.79854         0.009778     -0.002384     -0.003554
      3.29422      5.31658     12.68356         0.001716      0.001682     -0.002320
      3.62327     -0.19386      2.67151        -0.014285     -0.004418     -0.004657
      1.63290     -3.85257      9.63409        -0.003371     -0.001082      0.001408
      1.83203      7.31958      2.74332        -0.001423     -0.006212      0.001241
     -0.15231      3.69314      9.62370         0.003277     -0.003584     -0.000921
     10.95671     -0.20606      2.74612         0.002335     -0.000778      0.001062
      8.98240     -3.84490      9.60639         0.007681      0.006953      0.000019
      9.15626      7.31548      2.74366         0.011648     -0.006612     -0.002659
      7.17373      3.65773      9.62548        -0.002178     -0.004033      0.005885
     -0.09179      4.07307      4.13701         0.000965      0.004543      0.000188
     -2.07546      0.42398     11.01167        -0.002784     -0.001527      0.002062
     -1.95501     11.56446      4.10770        -0.002471      0.004460     -0.009961
     -3.87905      7.92571     11.01352        -0.004696     -0.004116     -0.004535
      7.22614      4.06249      4.14498         0.004305     -0.000134      0.001546
      5.24768      0.41316     11.02204         0.011532     -0.001186     -0.008334
      5.48280     11.57367      4.12481        -0.002672      0.001520      0.004198
      3.40340      7.93116     11.02749         0.000646     -0.002045      0.000933
     -1.79873     -1.97750      5.84267        -0.003978      0.002438      0.001906
     -3.79741     -5.62181     12.70186         0.000258      0.003904     -0.001416
     -3.62147      5.54396      5.84223         0.003469      0.007186     -0.000908
     -5.60088      1.89646     12.72046         0.004939      0.001875     -0.000898
      5.59881     -2.02523      5.87162        -0.003532      0.005933      0.003490
      3.51998     -5.63958     12.73025        -0.002446      0.005240      0.008080
      3.69971      5.54768      5.85512         0.004290      0.000537     -0.003379
      1.72242      1.90055     12.71900         0.001658     -0.001272      0.000925
      5.35596      5.84153      1.03526        -0.003254     -0.003347      0.002942
      3.37464      2.17746      7.92568         0.000830      0.003269     -0.000220
      3.55466     13.34617      1.04555         0.005507      0.002952     -0.000364
      1.56614      9.70786      7.90719         0.006794      0.001861      0.007213
     12.68461      5.83857      1.03492        -0.001286      0.004363     -0.004646
     10.70456      2.20695      7.91216         0.006550      0.000613     -0.000797
     10.86927     13.36692      1.01328        -0.011914     -0.001809     -0.005645
      8.89202      9.69158      7.92652        -0.001910     -0.000251     -0.000174
      3.89093      1.36697      2.28408        -0.008379     -0.000875      0.006421
      1.83679     -2.26234      9.26347        -0.001663      0.000899      0.001722
      2.09891      8.88495      2.31462         0.003509     -0.002689     -0.003861
      0.10140      5.26566      9.20533         0.002940     -0.005345     -0.001527
     11.22455      1.36188      2.31943        -0.002887     -0.003877      0.002733
      9.27897     -2.28638      9.20050         0.007315      0.004519     -0.000387
      9.41950      8.88261      2.31364         0.000724     -0.002818      0.000693
      7.44094      5.22139      9.19201        -0.000969      0.006903     -0.006040
     -0.34626      2.50521      4.56471        -0.003590      0.007030      0.001890
     -2.34309     -1.14205     11.44100         0.003893     -0.001135      0.002014
     -2.19119     10.01417      4.55936         0.008346      0.009429      0.000906
     -4.16110      6.36612     11.44902         0.004728     -0.000129     -0.007853
      6.96440      2.49609      4.57854         0.002178      0.002101     -0.002467
      4.97490     -1.15132     11.45296        -0.003062      0.000146      0.001121
      5.18865     10.01534      4.56076        -0.002463     -0.002467     -0.001811
      3.18214      6.37408     11.43874        -0.005256      0.005571     -0.001550
      5.03722      2.33815      0.10652        -0.005165     -0.008881      0.003999
      3.05269     -1.33555      7.11617         0.002017     -0.010195     -0.003124
      3.23519      9.86134      0.11258        -0.000957     -0.000665     -0.000547
      1.24995      6.22301      7.00291         0.001648      0.000390      0.005028
     12.34784      2.28904      0.10125        -0.004593     -0.007727     -0.003366
     10.41829     -1.33070      6.99608         0.002115      0.006808     -0.002010
     10.56373      9.84487      0.11588        -0.007081      0.000886      0.008610
      8.56951      6.20038      6.98973         0.000054     -0.000474     -0.000709
     -1.48948      1.54529      6.76854        -0.002351      0.002571      0.005591
     -3.48296     -2.11745     13.64217        -0.001063     -0.004746     -0.005419
     -3.30761      9.04477      6.76582         0.005362      0.011846     -0.000238
     -5.28833      5.38506     13.63551        -0.002525      0.000902     -0.006115
      5.82018      1.51184      6.76809         0.002139     -0.002158     -0.005836
      3.84618     -2.12609     13.65890        -0.001097      0.002760     -0.001224
      4.02622      9.06448      6.75251        -0.003513     -0.001815      0.002660
      2.03210      5.41570     13.63408        -0.007961     -0.002244      0.004719
      4.85784     -1.08378      2.12180         0.000251     -0.007396     -0.008858
      2.87908     -4.67254      8.96834        -0.002529      0.000863      0.009370
      3.05709      6.44694      2.11780         0.000194     -0.005424      0.008865
      1.08555      2.84141      8.98693         0.002391     -0.004561      0.004438
     12.18292     -1.07403      2.11451        -0.007109      0.007322      0.008421
     10.19365     -4.74870      9.01017        -0.009229      0.007624      0.001346
     10.38365      6.43981      2.11840        -0.003123     -0.000239      0.001610
      8.40235      2.78021      9.01371         0.011221     -0.006902     -0.006614
     -1.32413      4.93875      4.75913         0.000500      0.012538     -0.004672
     -3.30659      1.29012     11.63570         0.001683     -0.004016     -0.000726
     -3.09791     12.48757      4.77351        -0.001787      0.006466     -0.004583
     -5.10181      8.81613     11.62506         0.004772     -0.009041     -0.002066
      5.99447      4.93079      4.77001         0.000676     -0.003825     -0.001827
      4.02224      1.29329     11.63668        -0.009082      0.009636      0.002972
      4.28221     12.47786      4.75363        -0.002475     -0.005542      0.000144
      2.21062      8.81318     11.64947        -0.008049     -0.002035      0.004110
      3.69031     -0.20525      4.29665        -0.004288     -0.003723      0.001440
      1.73892     -3.92502     11.22562        -0.006362     -0.000893      0.004195
      1.92008      7.27821      4.34278         0.000506      0.003371     -0.000528
     -0.06154      3.63330     11.22114         0.002563     -0.001976      0.002731
     11.04595     -0.25976      4.34252        -0.004539      0.000807     -0.003385
      9.03410     -3.90921     11.20866         0.002504      0.004078     -0.005583
      9.24520      7.27005      4.34161        -0.000994      0.000531     -0.000193
      7.25177      3.61850     11.22474        -0.000600      0.001366     -0.004526
     -0.17427      4.11587      2.53771         0.001261      0.000352     -0.001491
     -2.15674      0.47516      9.41382        -0.001024     -0.001224     -0.000996
     -2.02079     11.63062      2.51976        -0.004441     -0.002275      0.002783
     -3.95831      7.96494      9.41594         0.000141      0.000483     -0.001302
      7.13471      4.10752      2.54655         0.002627     -0.000703     -0.000743
      5.16612      0.45118      9.42250        -0.000803     -0.001919      0.003350
      5.38290     11.62522      2.52862        -0.005756      0.001958     -0.004960
      3.39711      8.03126      9.42856         0.007920      0.009566      0.005134
      3.66942      3.89198      1.75450         0.000615     -0.003080      0.007147
      1.65260      0.26523      8.67200         0.002865     -0.005911     -0.005400
      1.86049     11.39920      1.76359        -0.001315     -0.006931     -0.000724
     -0.13427      7.78144      8.62519         0.003590     -0.003824      0.006234
     11.01253      3.87980      1.74551         0.005755     -0.003270     -0.006893
      9.06184      0.23540      8.65231        -0.001469      0.000543      0.000119
      9.19903     11.40704      1.74653        -0.001991      0.002158     -0.000909
      7.20300      7.73854      8.64955        -0.001809     -0.003667     -0.003433
     -0.12068     -0.00768      5.12619        -0.003607      0.004915      0.001689
     -2.12453     -3.65960     11.98515         0.006477     -0.001938     -0.001139
     -1.93547      7.49811      5.11882         0.002264      0.003965      0.002633
     -3.90860      3.84591     11.99645         0.001837     -0.005013     -0.000390
      7.20303     -0.02144      5.12671         0.005786     -0.000171     -0.002132
      5.20301     -3.67202     12.00800        -0.002149     -0.002531      0.002939
      5.38779      7.49324      5.12637         0.001339      0.000314     -0.003105
      3.40402      3.85156     11.99490        -0.002109      0.000379      0.000276
      1.31245      4.54236      4.73304        -0.000526      0.003672     -0.000778
     -0.66953      0.88864     11.60486         0.001152      0.000340      0.002901
     -0.49737     11.99241      4.68389         0.003709      0.007281     -0.010893
     -2.47025      8.37565     11.61213         0.001360     -0.000762     -0.000501
      8.63524      4.52809      4.72876        -0.000071     -0.000502     -0.000133
      6.65805      0.87321     11.60902        -0.006787     -0.000950     -0.003567
      6.89549     12.02032      4.71611        -0.008104     -0.000827      0.001207
      4.84167      8.41201     11.59058        -0.006916      0.001492      0.007937
      2.21276     -0.67490      2.12520         0.002910      0.002162     -0.000099
      0.23583     -4.33263      9.03629        -0.000535      0.001683      0.003023
      0.42204      6.85744      2.15720         0.004058     -0.000899     -0.001555
     -1.55506      3.22041      9.03142         0.001043     -0.001055      0.001207
      9.54774     -0.66266      2.15325        -0.001677     -0.001841     -0.001380
      7.56626     -4.28853      9.01563        -0.000877      0.012139     -0.009652
      7.74695      6.85076      2.15903        -0.001305     -0.000521     -0.000043
      5.76637      3.19446      9.03205         0.001020     -0.003331     -0.001778
      1.17095      1.76655      6.57814        -0.001028      0.005684     -0.002563
     -0.82381     -1.88531     13.44852        -0.000169     -0.003849      0.007459
     -0.65022      9.30907      6.55495         0.007105      0.001555      0.005040
     -2.62965      5.63491     13.45520         0.005449     -0.003842      0.003705
      8.48557      1.75411      6.59012        -0.001419      0.003361     -0.000879
      6.50475     -1.89085     13.45071        -0.002317      0.003427     -0.003505
      6.68507      9.27196      6.58268        -0.003216     -0.001450     -0.006358
      4.69083      5.64728     13.44249        -0.007233      0.002420      0.000020
      2.37493      2.11429      0.29047        -0.000312     -0.001090      0.003901
      0.39153     -1.53375      7.19816        -0.000963      0.000473     -0.000423
      0.57600      9.61858      0.30559         0.005326     -0.003644      0.006960
     -1.41000      5.97541      7.18223         0.004388      0.001998     -0.001310
      9.70010      2.09308      0.31178        -0.005501     -0.000786      0.004694
      7.77490     -1.54176      7.19608         0.001284      0.002116     -0.000271
      7.90239      9.62589      0.30265        -0.000765      0.000510     -0.001328
      5.91069      5.96357      7.19280        -0.001949     -0.002745     -0.002893
      3.85268     -1.58019      5.49149        -0.000258     -0.000757      0.000213
 -----------------------------------------------------------------------------------
    total drift:                                0.032072      0.038159     -0.046226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18812040 eV

  energy  without entropy=    -2095.15991092  energy(sigma->0) =    -2095.17401566

 d Force = 0.3998036E-03[ 0.308E-03, 0.492E-03]  d Energy = 0.4026781E-03-0.287E-05
 d Force =-0.7089562E-01[-0.717E-01,-0.700E-01]  d Ewald  =-0.7089546E-01-0.160E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9393: real time      2.9501


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.903E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5375
 eigenvalue spectrum of G is  4.3378  0.2717  0.0031


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0204: real time      0.0828
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7457: real time      0.7494
    POTLOK:  cpu time      2.9369: real time      2.9487
    EDDIAG:  cpu time     83.1296: real time     83.5674
    CHARGE:  cpu time      0.2586: real time      0.2598
 writing wavefunctions
     LOOP+:  cpu time   1832.5120: real time   1855.7692


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      1.0130: real time      1.0516
    SETDIJ:  cpu time      2.6872: real time      2.7032
    TRIAL :  cpu time     85.9393: real time     86.5403
    CORREC:  cpu time     86.2449: real time     86.8321
    CHARGE:  cpu time      0.2616: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time    176.1611: real time    177.4057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2274718E-02  (-0.2034878E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850730 magnetization       3.5730945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27112.91657252
  -exchange      EXHF   =      4799.96808199
  -V(xc)+E(xc)   XCENC  =      1967.00593132
  PAW double counting   =    318896.57755878  -318019.06012214
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.30690707
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18584483 eV

  energy without entropy =    -2095.15763535  energy(sigma->0) =    -2095.17174009
  exchange ACFDT corr.  =        -0.61748777  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2444
    SETDIJ:  cpu time      2.6915: real time      2.7058
    TRIAL :  cpu time     85.9222: real time     86.5099
    CORREC:  cpu time     86.3679: real time     86.9589
    CHARGE:  cpu time      0.2592: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.4956: real time    176.6946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2038606E-02  (-0.4364039E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850719 magnetization       3.5731179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.02720172
  -exchange      EXHF   =      4799.97031877
  -V(xc)+E(xc)   XCENC  =      1967.00720180
  PAW double counting   =    318900.74048966  -318023.22154274
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20333402
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18788343 eV

  energy without entropy =    -2095.15967396  energy(sigma->0) =    -2095.17377870
  exchange ACFDT corr.  =        -0.61762024  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      4.6678: real time      4.6940
    SETDIJ:  cpu time      3.1178: real time      3.1358
    TRIAL :  cpu time     91.0073: real time     91.6578
    CORREC:  cpu time     86.2830: real time     86.8670
    CHARGE:  cpu time      0.2587: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    185.3467: real time    186.6296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4364965E-03  (-0.6758558E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850895 magnetization       3.5731027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.02119221
  -exchange      EXHF   =      4799.96928928
  -V(xc)+E(xc)   XCENC  =      1967.00650728
  PAW double counting   =    318900.37246589  -318022.85440578
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20716922
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18831993 eV

  energy without entropy =    -2095.16011045  energy(sigma->0) =    -2095.17421519
  exchange ACFDT corr.  =        -0.61760176  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2452
    SETDIJ:  cpu time      2.6848: real time      2.6980
    TRIAL :  cpu time     86.1315: real time     86.7191
    CORREC:  cpu time     86.2669: real time     86.8653
    CHARGE:  cpu time      0.2600: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.5876: real time    176.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6752622E-04  (-0.1566695E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851132 magnetization       3.5731185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.01503668
  -exchange      EXHF   =      4799.96998657
  -V(xc)+E(xc)   XCENC  =      1967.00664723
  PAW double counting   =    318900.06762968  -318022.54844479
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21535429
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18838746 eV

  energy without entropy =    -2095.16017798  energy(sigma->0) =    -2095.17428272
  exchange ACFDT corr.  =        -0.61760137  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2458
    SETDIJ:  cpu time      2.6942: real time      2.7076
    TRIAL :  cpu time     98.6264: real time     99.3840
    CORREC:  cpu time     86.4198: real time     86.8722
    CHARGE:  cpu time      0.2522: real time      0.2534
    --------------------------------------------
      LOOP:  cpu time    188.2378: real time    189.4759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565831E-04  (-0.3996910E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851235 magnetization       3.5731307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.01540623
  -exchange      EXHF   =      4799.97048649
  -V(xc)+E(xc)   XCENC  =      1967.00680766
  PAW double counting   =    318900.87129973  -318023.35211688
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21565870
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18840312 eV

  energy without entropy =    -2095.16019364  energy(sigma->0) =    -2095.17429838
  exchange ACFDT corr.  =        -0.61761110  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2450
    SETDIJ:  cpu time      2.6978: real time      2.7075
    TRIAL :  cpu time     87.3591: real time     87.7991
    CORREC:  cpu time     86.7871: real time     87.2267
    CHARGE:  cpu time      0.2585: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    177.3477: real time    178.2415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3989755E-05  (-0.1391409E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851203 magnetization       3.5731336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.01528371
  -exchange      EXHF   =      4799.97059704
  -V(xc)+E(xc)   XCENC  =      1967.00683063
  PAW double counting   =    318901.67210454  -318024.15309344
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21574699
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18840711 eV

  energy without entropy =    -2095.16019763  energy(sigma->0) =    -2095.17430237
  exchange ACFDT corr.  =        -0.61761731  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2463
    SETDIJ:  cpu time      2.6954: real time      2.7055
    TRIAL :  cpu time     88.4793: real time     88.9487
    CORREC:  cpu time     86.4550: real time     86.9177
    CHARGE:  cpu time      0.2577: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    178.1438: real time    179.0913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387662E-05  (-0.5678155E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851139 magnetization       3.5731323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.01475905
  -exchange      EXHF   =      4799.97061925
  -V(xc)+E(xc)   XCENC  =      1967.00681743
  PAW double counting   =    318902.09303041  -318024.57399812
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21630325
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18840849 eV

  energy without entropy =    -2095.16019901  energy(sigma->0) =    -2095.17430375
  exchange ACFDT corr.  =        -0.61762160  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.9376: real time      2.9502
    TRIAL :  cpu time     88.4557: real time     88.9362
    CORREC:  cpu time     86.4407: real time     86.8993
    EDDIAG:  cpu time     82.9292: real time     83.3677
    CHARGE:  cpu time      0.2993: real time      0.3006
    --------------------------------------------
      LOOP:  cpu time    261.3181: real time    262.7179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5670263E-06  (-0.2605076E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851133 magnetization       3.5731320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.20332479
  -Hartree energ DENC   =    -27113.01407554
  -exchange      EXHF   =      4799.97059826
  -V(xc)+E(xc)   XCENC  =      1967.00679709
  PAW double counting   =    318902.10287807  -318024.58378859
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21702345
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18840906 eV

  energy without entropy =    -2095.16019958  energy(sigma->0) =    -2095.17430432
  exchange ACFDT corr.  =        -0.61762588  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9636


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2720       2  -5.0959       3  -5.2814       4  -5.1716       5  -5.1258
       6  -5.1739       7  -5.1366       8  -5.2765       9  -5.2539      10  -5.1539
      11  -5.1701      12  -5.0927      13  -5.1978      14  -5.2157      15  -5.1092
      16  -5.2700      17 -70.7269      18 -70.7490      19 -70.6971      20 -70.7311
      21 -71.2098      22 -70.6901      23 -70.7048      24 -70.7347      25 -70.6915
      26 -70.8872      27 -70.7374      28 -70.7019      29 -70.7363      30 -70.7814
      31 -71.0814      32 -81.9771      33 -82.0290      34 -82.0835      35 -82.1006
      36 -82.0054      37 -81.9645      38 -82.0298      39 -82.0193      40 -82.0979
      41 -82.0829      42 -81.9703      43 -81.9462      44 -82.0710      45 -82.1565
      46 -81.9855      47 -81.9799      48 -82.0609      49 -82.1382      50 -81.9632
      51 -81.9926      52 -82.1433      53 -81.9947      54 -81.9551      55 -81.9588
      56 -81.9809      57 -81.9778      58 -82.0925      59 -82.0092      60 -81.9988
      61 -81.9858      62 -82.0398      63 -82.1308      64 -82.0243      65 -81.6597
      66 -81.6269      67 -81.6194      68 -81.6586      69 -81.8242      70 -81.6046
      71 -81.6183      72 -81.6276      73 -81.5739      74 -82.0653      75 -81.6538
      76 -81.6137      77 -81.6216      78 -81.6622      79 -82.2892      80 -63.4590
      81 -63.6348      82 -63.3745      83 -63.3868      84 -63.8244      85 -63.5234
      86 -63.4297      87 -63.3792      88 -63.3921      89 -63.4449      90 -63.4782
      91 -63.6085      92 -63.4224      93 -63.3752      94 -63.4997      95 -63.4285
      96 -64.5137      97 -64.3320      98 -64.2379      99 -64.2352     100 -64.3120
     101 -64.3607     102 -64.2131     103 -64.2321     104 -64.2406     105 -64.2077
     106 -64.5672     107 -64.2666     108 -64.2386     109 -64.2444     110 -64.2898
     111 -64.6698     112 -63.3847     113 -63.8742     114 -63.2955     115 -63.3471
     116 -63.7251     117 -63.3461     118 -63.2931     119 -63.2942     120 -63.3073
     121 -63.3318     122 -63.3805     123 -63.4070     124 -63.3485     125 -63.3075
     126 -63.4821     127 -63.4099     128 -64.3902     129 -64.2037     130 -64.1193
     131 -64.1484     132 -64.1602     133 -64.2397     134 -64.1220     135 -64.1055
     136 -64.1096     137 -64.0774     138 -64.4356     139 -64.1856     140 -64.1216
     141 -64.1158     142 -64.2084     143 -64.5744     144 -64.3022     145 -63.1050
     146 -63.1116     147 -63.0803     148 -63.1141     149 -63.4567     150 -63.0586
     151 -63.0889     152 -63.1052     153 -63.0429     154 -63.4104     155 -63.1046
     156 -63.0746     157 -63.0990     158 -63.1277     159 -64.1115     160 -64.1768
     161 -64.2644     162 -64.1760     163 -64.1817     164 -64.2240     165 -64.1421
     166 -64.1398     167 -64.1527     168 -64.2009     169 -64.1715     170 -64.1615
     171 -64.1222     172 -64.2154     173 -64.2199     174 -64.1507     175 -64.1987
     176 -63.0990     177 -63.0329     178 -64.3653     179 -63.1235     180 -63.0568
     181 -63.0732     182 -63.1138     183 -64.5885     184 -63.4001     185 -63.1106
     186 -63.0867     187 -63.0564     188 -63.1171     189 -63.3550     190 -63.0478
     191 -63.0926     192 -64.2418     193 -64.2095     194 -64.3142     195 -64.2890
     196 -64.2157     197 -64.2156     198 -64.2591     199 -64.3136     200 -64.3039
     201 -64.3789     202 -64.1871     203 -64.2006     204 -64.3746     205 -64.2829
     206 -64.1915     207 -64.2055     208 -42.7126



 E-fermi :  -1.2724     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2456811499

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8205      1.00000
      2     -23.7547      1.00000
      3     -23.7160      1.00000
      4     -23.6940      1.00000
      5     -23.5957      1.00000
      6     -23.5875      1.00000
      7     -23.5524      1.00000
      8     -23.5477      1.00000
      9     -23.4694      1.00000
     10     -23.3775      1.00000
     11     -23.3373      1.00000
     12     -23.2855      1.00000
     13     -23.2726      1.00000
     14     -23.2543      1.00000
     15     -23.2436      1.00000
     16     -23.2230      1.00000
     17     -23.0491      1.00000
     18     -23.0285      1.00000
     19     -23.0151      1.00000
     20     -22.9958      1.00000
     21     -22.9908      1.00000
     22     -22.9809      1.00000
     23     -22.9635      1.00000
     24     -22.9558      1.00000
     25     -22.9516      1.00000
     26     -22.9433      1.00000
     27     -22.9282      1.00000
     28     -22.9241      1.00000
     29     -22.7030      1.00000
     30     -22.6213      1.00000
     31     -22.5765      1.00000
     32     -22.5466      1.00000
     33     -22.4489      1.00000
     34     -22.4001      1.00000
     35     -22.3714      1.00000
     36     -22.3437      1.00000
     37     -22.3382      1.00000
     38     -22.3362      1.00000
     39     -22.3157      1.00000
     40     -22.3107      1.00000
     41     -22.2968      1.00000
     42     -22.2876      1.00000
     43     -22.2723      1.00000
     44     -22.2581      1.00000
     45     -22.1417      1.00000
     46     -21.9770      1.00000
     47     -21.9419      1.00000
     48     -21.9049      1.00000
     49     -21.8634      1.00000
     50     -21.8551      1.00000
     51     -21.8547      1.00000
     52     -21.8363      1.00000
     53     -21.8219      1.00000
     54     -21.8167      1.00000
     55     -21.8159      1.00000
     56     -21.8138      1.00000
     57     -21.8096      1.00000
     58     -21.7964      1.00000
     59     -21.7930      1.00000
     60     -21.7877      1.00000
     61     -21.7866      1.00000
     62     -21.7741      1.00000
     63     -21.7633      1.00000
     64     -21.7547      1.00000
     65     -21.7450      1.00000
     66     -21.7420      1.00000
     67     -21.7331      1.00000
     68     -21.6008      1.00000
     69     -21.5834      1.00000
     70     -21.5227      1.00000
     71     -21.4960      1.00000
     72     -21.4812      1.00000
     73     -21.4513      1.00000
     74     -21.4382      1.00000
     75     -21.4104      1.00000
     76     -21.4053      1.00000
     77     -21.3845      1.00000
     78     -21.3741      1.00000
     79     -21.3624      1.00000
     80     -21.3558      1.00000
     81     -21.3248      1.00000
     82     -21.3190      1.00000
     83     -21.2854      1.00000
     84     -21.2848      1.00000
     85     -21.2792      1.00000
     86     -21.2638      1.00000
     87     -21.2404      1.00000
     88     -21.1538      1.00000
     89     -21.1443      1.00000
     90     -21.0875      1.00000
     91     -21.0798      1.00000
     92     -21.0682      1.00000
     93     -21.0510      1.00000
     94     -21.0446      1.00000
     95     -21.0300      1.00000
     96     -21.0124      1.00000
     97     -21.0007      1.00000
     98     -20.9883      1.00000
     99     -20.9825      1.00000
    100     -20.9746      1.00000
    101     -20.9702      1.00000
    102     -20.9622      1.00000
    103     -20.9556      1.00000
    104     -20.9520      1.00000
    105     -20.9323      1.00000
    106     -20.9126      1.00000
    107     -20.9104      1.00000
    108     -20.9049      1.00000
    109     -20.8936      1.00000
    110     -20.8864      1.00000
    111     -20.8787      1.00000
    112     -20.8757      1.00000
    113     -20.8697      1.00000
    114     -20.8675      1.00000
    115     -20.8316      1.00000
    116     -20.8186      1.00000
    117     -20.7324      1.00000
    118     -20.7276      1.00000
    119     -20.6942      1.00000
    120     -20.6808      1.00000
    121     -20.6514      1.00000
    122     -20.6462      1.00000
    123     -20.5432      1.00000
    124     -20.5431      1.00000
    125     -20.5196      1.00000
    126     -20.5092      1.00000
    127     -20.4787      1.00000
    128     -20.4715      1.00000
    129     -13.5590      1.00000
    130     -13.5577      1.00000
    131     -13.5503      1.00000
    132     -13.5423      1.00000
    133     -13.5319      1.00000
    134     -13.5313      1.00000
    135     -13.5236      1.00000
    136     -13.5218      1.00000
    137     -13.5130      1.00000
    138     -13.5015      1.00000
    139     -13.5000      1.00000
    140     -13.4951      1.00000
    141     -13.4898      1.00000
    142     -13.4848      1.00000
    143     -13.4799      1.00000
    144     -13.4759      1.00000
    145     -13.4697      1.00000
    146     -13.4590      1.00000
    147     -13.4582      1.00000
    148     -13.4537      1.00000
    149     -13.4527      1.00000
    150     -13.4481      1.00000
    151     -13.4361      1.00000
    152     -13.4290      1.00000
    153     -13.4281      1.00000
    154     -13.4251      1.00000
    155     -13.4243      1.00000
    156     -13.4176      1.00000
    157     -13.4089      1.00000
    158     -13.4039      1.00000
    159     -13.3984      1.00000
    160     -13.3918      1.00000
    161     -13.3878      1.00000
    162     -13.3850      1.00000
    163     -13.3807      1.00000
    164     -13.3769      1.00000
    165     -13.3755      1.00000
    166     -13.3735      1.00000
    167     -13.3719      1.00000
    168     -13.3663      1.00000
    169     -13.3567      1.00000
    170     -13.3500      1.00000
    171     -13.3463      1.00000
    172     -13.3373      1.00000
    173     -13.3302      1.00000
    174     -13.3155      1.00000
    175     -13.3015      1.00000
    176     -13.2967      1.00000
    177     -11.5767      1.00000
    178     -11.4707      1.00000
    179     -11.3952      1.00000
    180     -11.3698      1.00000
    181     -10.9642      1.00000
    182     -10.9550      1.00000
    183     -10.8616      1.00000
    184     -10.8398      1.00000
    185     -10.8207      1.00000
    186     -10.8050      1.00000
    187     -10.7501      1.00000
    188     -10.7182      1.00000
    189     -10.6767      1.00000
    190     -10.6044      1.00000
    191     -10.5681      1.00000
    192     -10.5209      1.00000
    193     -10.2152      1.00000
    194     -10.1568      1.00000
    195     -10.1256      1.00000
    196     -10.0984      1.00000
    197     -10.0407      1.00000
    198     -10.0020      1.00000
    199      -9.9666      1.00000
    200      -9.9629      1.00000
    201      -9.9319      1.00000
    202      -9.8321      1.00000
    203      -9.8037      1.00000
    204      -9.7718      1.00000
    205      -9.5516      1.00000
    206      -9.4791      1.00000
    207      -9.3168      1.00000
    208      -9.2656      1.00000
    209      -9.0669      1.00000
    210      -9.0454      1.00000
    211      -9.0285      1.00000
    212      -8.9358      1.00000
    213      -8.8923      1.00000
    214      -8.8446      1.00000
    215      -8.8331      1.00000
    216      -8.8075      1.00000
    217      -8.8067      1.00000
    218      -8.7804      1.00000
    219      -8.7601      1.00000
    220      -8.7443      1.00000
    221      -8.6408      1.00000
    222      -8.5755      1.00000
    223      -8.4735      1.00000
    224      -8.4024      1.00000
    225      -8.3552      1.00000
    226      -8.1998      1.00000
    227      -8.1862      1.00000
    228      -8.1453      1.00000
    229      -8.0606      1.00000
    230      -8.0395      1.00000
    231      -7.9915      1.00000
    232      -7.9839      1.00000
    233      -7.9709      1.00000
    234      -7.9469      1.00000
    235      -7.9111      1.00000
    236      -7.8987      1.00000
    237      -7.8886      1.00000
    238      -7.8606      1.00000
    239      -7.8380      1.00000
    240      -7.8188      1.00000
    241      -7.8053      1.00000
    242      -7.7853      1.00000
    243      -7.7712      1.00000
    244      -7.7155      1.00000
    245      -7.7137      1.00000
    246      -7.6903      1.00000
    247      -7.6624      1.00000
    248      -7.6377      1.00000
    249      -7.5904      1.00000
    250      -7.5538      1.00000
    251      -7.5385      1.00000
    252      -7.5255      1.00000
    253      -7.5164      1.00000
    254      -7.4681      1.00000
    255      -7.4450      1.00000
    256      -7.4034      1.00000
    257      -7.3982      1.00000
    258      -7.3922      1.00000
    259      -7.3402      1.00000
    260      -7.3326      1.00000
    261      -7.2825      1.00000
    262      -7.2047      1.00000
    263      -6.8912      1.00000
    264      -6.8559      1.00000
    265      -6.8356      1.00000
    266      -6.8020      1.00000
    267      -6.7750      1.00000
    268      -6.7716      1.00000
    269      -6.7428      1.00000
    270      -6.7367      1.00000
    271      -6.7007      1.00000
    272      -6.6960      1.00000
    273      -6.6758      1.00000
    274      -6.6527      1.00000
    275      -6.6399      1.00000
    276      -6.5976      1.00000
    277      -6.5965      1.00000
    278      -6.5672      1.00000
    279      -6.5492      1.00000
    280      -6.5429      1.00000
    281      -6.5182      1.00000
    282      -6.4837      1.00000
    283      -6.4649      1.00000
    284      -6.4315      1.00000
    285      -6.4123      1.00000
    286      -6.3972      1.00000
    287      -6.3864      1.00000
    288      -6.3683      1.00000
    289      -6.3591      1.00000
    290      -6.3139      1.00000
    291      -6.2876      1.00000
    292      -6.2830      1.00000
    293      -6.2478      1.00000
    294      -6.2204      1.00000
    295      -6.2034      1.00000
    296      -6.1854      1.00000
    297      -6.1807      1.00000
    298      -6.1680      1.00000
    299      -6.1404      1.00000
    300      -6.1263      1.00000
    301      -6.1103      1.00000
    302      -6.0695      1.00000
    303      -6.0690      1.00000
    304      -6.0489      1.00000
    305      -6.0279      1.00000
    306      -6.0124      1.00000
    307      -5.9939      1.00000
    308      -5.9601      1.00000
    309      -5.9139      1.00000
    310      -5.8671      1.00000
    311      -5.8341      1.00000
    312      -5.7928      1.00000
    313      -5.7665      1.00000
    314      -5.7410      1.00000
    315      -5.7311      1.00000
    316      -5.7015      1.00000
    317      -5.6790      1.00000
    318      -5.5756      1.00000
    319      -5.5550      1.00000
    320      -5.5183      1.00000
    321      -5.5092      1.00000
    322      -5.4272      1.00000
    323      -5.4035      1.00000
    324      -5.3945      1.00000
    325      -5.3654      1.00000
    326      -5.3451      1.00000
    327      -5.3397      1.00000
    328      -5.2954      1.00000
    329      -5.2866      1.00000
    330      -5.2708      1.00000
    331      -5.2388      1.00000
    332      -5.2046      1.00000
    333      -5.1990      1.00000
    334      -5.1663      1.00000
    335      -5.1572      1.00000
    336      -5.1120      1.00000
    337      -5.1075      1.00000
    338      -5.0800      1.00000
    339      -5.0677      1.00000
    340      -5.0435      1.00000
    341      -4.9935      1.00000
    342      -4.9822      1.00000
    343      -4.9705      1.00000
    344      -4.9531      1.00000
    345      -4.9393      1.00000
    346      -4.9258      1.00000
    347      -4.9106      1.00000
    348      -4.9042      1.00000
    349      -4.9006      1.00000
    350      -4.8694      1.00000
    351      -4.8545      1.00000
    352      -4.8336      1.00000
    353      -4.8212      1.00000
    354      -4.8121      1.00000
    355      -4.8059      1.00000
    356      -4.7835      1.00000
    357      -4.7820      1.00000
    358      -4.7593      1.00000
    359      -4.7446      1.00000
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    768      12.3855      0.00000
 Fermi energy:        -1.2724057459

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7849      1.00000
      2     -23.7516      1.00000
      3     -23.7176      1.00000
      4     -23.6884      1.00000
      5     -23.5891      1.00000
      6     -23.5859      1.00000
      7     -23.5522      1.00000
      8     -23.5436      1.00000
      9     -23.4188      1.00000
     10     -23.3859      1.00000
     11     -23.3420      1.00000
     12     -23.2823      1.00000
     13     -23.2658      1.00000
     14     -23.2506      1.00000
     15     -23.2399      1.00000
     16     -23.2191      1.00000
     17     -23.0402      1.00000
     18     -23.0214      1.00000
     19     -23.0078      1.00000
     20     -22.9994      1.00000
     21     -22.9920      1.00000
     22     -22.9762      1.00000
     23     -22.9577      1.00000
     24     -22.9549      1.00000
     25     -22.9491      1.00000
     26     -22.9398      1.00000
     27     -22.9254      1.00000
     28     -22.9190      1.00000
     29     -22.6387      1.00000
     30     -22.6166      1.00000
     31     -22.5769      1.00000
     32     -22.5413      1.00000
     33     -22.4314      1.00000
     34     -22.3844      1.00000
     35     -22.3616      1.00000
     36     -22.3404      1.00000
     37     -22.3338      1.00000
     38     -22.3313      1.00000
     39     -22.3125      1.00000
     40     -22.3081      1.00000
     41     -22.2988      1.00000
     42     -22.2855      1.00000
     43     -22.2720      1.00000
     44     -22.2492      1.00000
     45     -21.9683      1.00000
     46     -21.9488      1.00000
     47     -21.9112      1.00000
     48     -21.8645      1.00000
     49     -21.8625      1.00000
     50     -21.8502      1.00000
     51     -21.8401      1.00000
     52     -21.8219      1.00000
     53     -21.8168      1.00000
     54     -21.8152      1.00000
     55     -21.8144      1.00000
     56     -21.8105      1.00000
     57     -21.7961      1.00000
     58     -21.7927      1.00000
     59     -21.7875      1.00000
     60     -21.7863      1.00000
     61     -21.7731      1.00000
     62     -21.7570      1.00000
     63     -21.7450      1.00000
     64     -21.7419      1.00000
     65     -21.7389      1.00000
     66     -21.7332      1.00000
     67     -21.6122      1.00000
     68     -21.5758      1.00000
     69     -21.5425      1.00000
     70     -21.4915      1.00000
     71     -21.4698      1.00000
     72     -21.4466      1.00000
     73     -21.4264      1.00000
     74     -21.4100      1.00000
     75     -21.3825      1.00000
     76     -21.3694      1.00000
     77     -21.3639      1.00000
     78     -21.3285      1.00000
     79     -21.3211      1.00000
     80     -21.2849      1.00000
     81     -21.2818      1.00000
     82     -21.2713      1.00000
     83     -21.2501      1.00000
     84     -21.2282      1.00000
     85     -21.1722      1.00000
     86     -21.1660      1.00000
     87     -21.1440      1.00000
     88     -21.1275      1.00000
     89     -21.0977      1.00000
     90     -21.0771      1.00000
     91     -21.0683      1.00000
     92     -21.0624      1.00000
     93     -21.0464      1.00000
     94     -21.0431      1.00000
     95     -21.0115      1.00000
     96     -21.0004      1.00000
     97     -20.9987      1.00000
     98     -20.9827      1.00000
     99     -20.9774      1.00000
    100     -20.9731      1.00000
    101     -20.9697      1.00000
    102     -20.9602      1.00000
    103     -20.9517      1.00000
    104     -20.9468      1.00000
    105     -20.9163      1.00000
    106     -20.9123      1.00000
    107     -20.9100      1.00000
    108     -20.8971      1.00000
    109     -20.8921      1.00000
    110     -20.8811      1.00000
    111     -20.8754      1.00000
    112     -20.8696      1.00000
    113     -20.8675      1.00000
    114     -20.8339      1.00000
    115     -20.8313      1.00000
    116     -20.8185      1.00000
    117     -20.7321      1.00000
    118     -20.7275      1.00000
    119     -20.6933      1.00000
    120     -20.6808      1.00000
    121     -20.6513      1.00000
    122     -20.6462      1.00000
    123     -20.5430      1.00000
    124     -20.5429      1.00000
    125     -20.5186      1.00000
    126     -20.5094      1.00000
    127     -20.4787      1.00000
    128     -20.4715      1.00000
    129     -13.5594      1.00000
    130     -13.5578      1.00000
    131     -13.5503      1.00000
    132     -13.5424      1.00000
    133     -13.5320      1.00000
    134     -13.5314      1.00000
    135     -13.5236      1.00000
    136     -13.5219      1.00000
    137     -13.5129      1.00000
    138     -13.5015      1.00000
    139     -13.5000      1.00000
    140     -13.4950      1.00000
    141     -13.4900      1.00000
    142     -13.4851      1.00000
    143     -13.4799      1.00000
    144     -13.4761      1.00000
    145     -13.4691      1.00000
    146     -13.4590      1.00000
    147     -13.4582      1.00000
    148     -13.4537      1.00000
    149     -13.4527      1.00000
    150     -13.4481      1.00000
    151     -13.4361      1.00000
    152     -13.4290      1.00000
    153     -13.4281      1.00000
    154     -13.4250      1.00000
    155     -13.4240      1.00000
    156     -13.4175      1.00000
    157     -13.4088      1.00000
    158     -13.4039      1.00000
    159     -13.3984      1.00000
    160     -13.3917      1.00000
    161     -13.3878      1.00000
    162     -13.3848      1.00000
    163     -13.3807      1.00000
    164     -13.3768      1.00000
    165     -13.3755      1.00000
    166     -13.3735      1.00000
    167     -13.3719      1.00000
    168     -13.3663      1.00000
    169     -13.3567      1.00000
    170     -13.3500      1.00000
    171     -13.3463      1.00000
    172     -13.3372      1.00000
    173     -13.3302      1.00000
    174     -13.3155      1.00000
    175     -13.3015      1.00000
    176     -13.2967      1.00000
    177     -11.5700      1.00000
    178     -11.4580      1.00000
    179     -11.3784      1.00000
    180     -11.3414      1.00000
    181     -10.9575      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.001
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.751   0.048  -0.147  -0.764  -0.054   0.135  -0.021   0.001   0.012  -0.008   0.027  -0.005   0.006
  0.048   2.587  -0.012  -0.054  -0.611   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.517   0.135   0.008  -0.544   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.764  -0.054   0.135   0.786   0.061  -0.122   0.024   0.001  -0.009   0.005  -0.024   0.004  -0.005
 -0.054  -0.611   0.008   0.061   0.645  -0.004   0.081   0.004   0.005  -0.022   0.014   0.000   0.005
  0.135   0.008  -0.544  -0.122  -0.004   0.582  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.021  -0.073   0.042   0.024   0.081  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.009   0.005   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.005  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.006  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.005  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.005   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.692
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.700   0.000   5.257
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.284
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.555   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.723   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.731   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.519   6.280 873.616



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.232   0.000   0.237
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    155.0676: real time    155.9812
    FORNL :  cpu time      0.6979: real time      0.7012
    STRESS:  cpu time      2.0903: real time      2.1011
    FORCOR:  cpu time      0.2119: real time      0.2130
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.00513-13338.74236-14531.11750   331.34101  -222.35545   893.65548
  Hartree  8697.74679  9747.40497  8667.86153   207.82037  -170.09948   709.97726
  E(xc)   -3261.09021 -3257.01419 -3259.94573    -0.99735    -0.05776     0.28576
  Local  -10024.03514-12228.70661 -9956.71634  -534.35384   397.06414 -1600.03764
  n-local  -530.28640  -581.84555  -550.44099    13.07947     0.07949    -3.28645
  augment   651.94388   657.58409   653.57472    -3.83550     0.21638    -0.84322
  Kinetic 19621.44350 19629.78346 19621.34177   -10.71275     7.41708    -1.47104
  Fock    -3082.94866 -3078.51119 -3082.24559     0.36281    -1.33750     0.93313
  -------------------------------------------------------------------------------------
  Total     -49.01099   -52.82700   -40.46774     2.70422    10.92689    -0.78671
  in kB     -25.90921   -27.92650   -21.39290     1.42956     5.77640    -0.41589
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.341E+01 -.122E+02 0.318E+02   -.377E+01 0.125E+02 -.312E+02   0.272E+00 -.193E+00 -.450E+00
   0.241E+01 -.583E+01 0.203E+02   -.277E+01 0.558E+01 -.198E+02   0.262E+00 0.183E+00 -.373E+00
   -.127E+01 0.884E+01 0.284E+02   0.131E+01 -.960E+01 -.280E+02   -.203E-01 0.549E+00 -.281E+00
   -.188E+01 -.103E+02 0.308E+02   0.140E+01 0.988E+01 -.303E+02   0.335E+00 0.330E+00 -.393E+00
   0.445E+01 -.665E+01 0.313E+02   -.474E+01 0.644E+01 -.306E+02   0.207E+00 0.158E+00 -.455E+00
   0.501E+01 0.231E+01 0.242E+02   -.531E+01 -.227E+01 -.236E+02   0.224E+00 -.188E-01 -.394E+00
   0.244E+01 -.511E+01 0.283E+02   -.296E+01 0.472E+01 -.278E+02   0.362E+00 0.279E+00 -.379E+00
   0.158E+02 -.151E+02 0.262E+02   -.156E+02 0.144E+02 -.257E+02   -.906E-01 0.555E+00 -.343E+00
   -.994E-02 0.202E+01 -.197E+02   0.249E+00 -.170E+01 0.194E+02   -.177E+00 -.239E+00 0.256E+00
   -.836E+00 0.848E+01 -.277E+02   0.110E+01 -.817E+01 0.272E+02   -.192E+00 -.230E+00 0.340E+00
   -.308E+01 0.717E+01 -.281E+02   0.338E+01 -.712E+01 0.274E+02   -.217E+00 -.404E-01 0.513E+00
   -.359E+01 0.505E+01 -.259E+02   0.391E+01 -.480E+01 0.253E+02   -.234E+00 -.186E+00 0.405E+00
   -.725E+01 0.236E+01 -.224E+02   0.763E+01 -.200E+01 0.219E+02   -.274E+00 -.260E+00 0.337E+00
   -.154E+02 0.154E+02 -.486E+02   0.156E+02 -.150E+02 0.482E+02   -.164E+00 -.334E+00 0.267E+00
   -.403E+01 0.766E+01 -.266E+02   0.438E+01 -.740E+01 0.260E+02   -.253E+00 -.192E+00 0.411E+00
   -.302E+01 -.995E+01 -.332E+02   0.342E+01 0.965E+01 0.324E+02   -.285E+00 0.200E+00 0.528E+00
   -.134E+02 -.488E+01 -.574E+01   0.125E+02 0.451E+01 0.488E+01   0.901E+00 0.397E+00 0.905E+00
   -.113E+02 -.768E+01 -.664E+01   0.106E+02 0.699E+01 0.578E+01   0.760E+00 0.753E+00 0.898E+00
   -.121E+02 -.726E+01 -.604E+01   0.114E+02 0.652E+01 0.525E+01   0.791E+00 0.807E+00 0.818E+00
   -.112E+02 -.775E+01 -.471E+01   0.107E+02 0.710E+01 0.402E+01   0.548E+00 0.708E+00 0.710E+00
   -.118E+02 -.571E+01 -.651E+01   0.118E+02 0.618E+01 0.622E+01   0.373E-01 -.467E+00 0.298E+00
   -.120E+02 -.612E+01 -.520E+01   0.113E+02 0.548E+01 0.441E+01   0.780E+00 0.697E+00 0.822E+00
   -.115E+02 -.675E+01 -.566E+01   0.107E+02 0.612E+01 0.495E+01   0.799E+00 0.689E+00 0.744E+00
   0.126E+02 0.810E+01 0.645E+01   -.119E+02 -.744E+01 -.563E+01   -.790E+00 -.723E+00 -.858E+00
   0.129E+02 0.537E+01 0.562E+01   -.121E+02 -.477E+01 -.482E+01   -.795E+00 -.655E+00 -.819E+00
   0.147E+02 0.712E+01 0.910E+01   -.141E+02 -.643E+01 -.880E+01   -.577E+00 -.757E+00 -.306E+00
   0.130E+02 0.862E+01 0.553E+01   -.123E+02 -.796E+01 -.466E+01   -.766E+00 -.715E+00 -.905E+00
   0.116E+02 0.704E+01 0.490E+01   -.108E+02 -.634E+01 -.415E+01   -.855E+00 -.755E+00 -.777E+00
   0.956E+01 0.220E+01 0.257E+01   -.879E+01 -.158E+01 -.174E+01   -.809E+00 -.686E+00 -.857E+00
   0.117E+02 0.698E+01 0.722E+01   -.109E+02 -.631E+01 -.639E+01   -.877E+00 -.732E+00 -.863E+00
   0.125E+02 0.118E+02 0.156E+01   -.117E+02 -.103E+02 -.167E+01   -.782E+00 -.164E+01 0.130E+00
   -.188E+02 -.127E+02 -.177E+02   0.210E+02 0.131E+02 0.172E+02   -.215E+01 -.400E+00 0.495E+00
   -.155E+02 -.173E+02 -.215E+02   0.176E+02 0.178E+02 0.209E+02   -.211E+01 -.563E+00 0.628E+00
   -.227E+02 -.116E+02 -.118E+02   0.251E+02 0.115E+02 0.111E+02   -.234E+01 0.139E+00 0.724E+00
   -.191E+02 -.580E+01 -.226E+02   0.210E+02 0.579E+01 0.222E+02   -.185E+01 0.592E-02 0.439E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.213E+01 -.506E+00 0.699E+00
   -.193E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.167E+02   -.218E+01 -.412E+00 0.449E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.121E+02 0.151E+02   -.209E+01 -.267E+00 0.393E+00
   -.187E+02 -.105E+02 -.189E+02   0.210E+02 0.106E+02 0.183E+02   -.228E+01 -.148E+00 0.605E+00
   0.281E+02 0.113E+02 0.180E+02   -.310E+02 -.113E+02 -.174E+02   0.280E+01 -.219E-01 -.607E+00
   0.211E+02 0.116E+02 0.181E+02   -.228E+02 -.117E+02 -.176E+02   0.160E+01 0.133E+00 -.467E+00
   0.193E+02 0.132E+02 0.187E+02   -.215E+02 -.136E+02 -.181E+02   0.216E+01 0.433E+00 -.590E+00
   0.187E+02 0.122E+02 0.180E+02   -.208E+02 -.126E+02 -.176E+02   0.203E+01 0.391E+00 -.433E+00
   -.240E+00 0.100E+02 0.190E+02   -.138E+01 -.104E+02 -.182E+02   0.160E+01 0.390E+00 -.736E+00
   0.185E+02 0.117E+02 0.178E+02   -.212E+02 -.114E+02 -.169E+02   0.263E+01 -.217E+00 -.920E+00
   0.179E+02 0.103E+02 0.180E+02   -.199E+02 -.107E+02 -.174E+02   0.203E+01 0.324E+00 -.614E+00
   0.182E+02 0.108E+02 0.170E+02   -.205E+02 -.114E+02 -.163E+02   0.219E+01 0.558E+00 -.650E+00
   -.704E+01 0.593E+01 -.235E+02   0.954E+01 -.545E+01 0.206E+02   -.247E+01 -.469E+00 0.287E+01
   0.571E+01 0.519E+01 -.385E+02   -.368E+01 -.528E+01 0.368E+02   -.201E+01 0.869E-01 0.175E+01
   -.969E+01 0.123E+02 -.224E+02   0.120E+02 -.122E+02 0.198E+02   -.227E+01 -.868E-01 0.262E+01
   -.914E+01 0.878E+01 -.269E+02   0.114E+02 -.882E+01 0.242E+02   -.222E+01 0.392E-01 0.261E+01
   -.957E+01 0.665E+01 -.251E+02   0.113E+02 -.652E+01 0.232E+02   -.167E+01 -.137E+00 0.189E+01
   -.128E+02 0.744E+01 -.287E+02   0.149E+02 -.719E+01 0.258E+02   -.211E+01 -.246E+00 0.289E+01
   -.656E+01 0.103E+02 -.252E+02   0.895E+01 -.102E+02 0.225E+02   -.237E+01 -.880E-01 0.268E+01
   -.762E+01 0.967E+01 -.250E+02   0.999E+01 -.954E+01 0.224E+02   -.234E+01 -.143E+00 0.257E+01
   0.130E+02 -.140E+02 0.261E+02   -.154E+02 0.140E+02 -.235E+02   0.241E+01 0.487E-01 -.258E+01
   0.908E+01 -.902E+01 0.235E+02   -.114E+02 0.902E+01 -.209E+02   0.230E+01 -.278E-02 -.248E+01
   0.994E+01 -.353E+01 0.257E+02   -.124E+02 0.276E+01 -.226E+02   0.245E+01 0.756E+00 -.305E+01
   0.612E+01 -.922E+01 0.271E+02   -.855E+01 0.887E+01 -.248E+02   0.241E+01 0.336E+00 -.225E+01
   0.190E+01 -.167E+02 0.246E+02   -.419E+01 0.166E+02 -.221E+02   0.226E+01 0.704E-01 -.253E+01
   0.713E+01 -.876E+01 0.232E+02   -.951E+01 0.882E+01 -.204E+02   0.235E+01 -.534E-01 -.272E+01
   0.652E+01 -.661E+01 0.250E+02   -.852E+01 0.637E+01 -.227E+02   0.198E+01 0.234E+00 -.232E+01
   0.781E+01 -.102E+02 0.280E+02   -.101E+02 0.938E+01 -.246E+02   0.224E+01 0.850E+00 -.336E+01
   0.198E+01 -.248E+02 0.570E+01   -.527E+01 0.232E+02 -.565E+01   0.323E+01 0.153E+01 -.481E-01
   0.656E+00 -.992E+01 -.159E+02   -.410E+01 0.798E+01 0.182E+02   0.340E+01 0.192E+01 -.224E+01
   0.766E+00 -.135E+02 -.112E+02   -.398E+01 0.117E+02 0.131E+02   0.317E+01 0.184E+01 -.181E+01
   0.139E+01 -.180E+02 -.133E+02   -.473E+01 0.160E+02 0.152E+02   0.330E+01 0.200E+01 -.191E+01
   0.450E+00 -.187E+02 -.117E+02   -.367E+01 0.166E+02 0.137E+02   0.317E+01 0.203E+01 -.197E+01
   0.195E+00 -.159E+02 -.144E+02   -.311E+01 0.142E+02 0.159E+02   0.287E+01 0.173E+01 -.146E+01
   0.559E+00 -.149E+02 -.113E+02   -.395E+01 0.130E+02 0.133E+02   0.334E+01 0.191E+01 -.203E+01
   0.936E+00 -.175E+02 -.121E+02   -.411E+01 0.157E+02 0.141E+02   0.313E+01 0.185E+01 -.192E+01
   0.909E+00 0.147E+02 0.141E+02   0.225E+01 -.128E+02 -.159E+02   -.311E+01 -.186E+01 0.182E+01
   -.933E+00 0.161E+02 0.112E+02   0.416E+01 -.141E+02 -.132E+02   -.317E+01 -.200E+01 0.191E+01
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 -----------------------------------------------------------------------------------------------
   0.241E+00 -.171E+01 0.148E+01   0.277E-12 0.480E-12 0.286E-12   0.278E+00 0.109E+01 -.107E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59952      2.71325      4.97885         0.003577      0.030904     -0.004709
      1.61044     -1.00053     11.88321        -0.003821      0.000840      0.004706
      1.84905     10.11880      4.95452         0.022712     -0.018185     -0.002660
     -0.21444      6.48942     11.87290        -0.026397     -0.011620      0.003280
     10.92746      2.64897      4.98793        -0.000444      0.000841      0.004664
      8.94932     -0.97063     11.85502         0.003838      0.018404     -0.007538
      9.10632     10.13274      4.98919        -0.017891     -0.010739      0.003702
      7.19171      6.47093     11.83967         0.034749     -0.021860      0.003057
     -0.06539      1.22985      1.91504        -0.002635     -0.003964      0.014242
     -2.03758     -2.43505      8.79667        -0.000462      0.002993      0.001537
     -1.87036      8.70816      1.87709         0.002825     -0.008313     -0.001138
     -3.84906      5.08622      8.78026         0.002624     -0.002908     -0.006122
      7.27111      1.22706      1.91818         0.005584      0.001856      0.004632
      5.29490     -2.40830      8.81506         0.002842      0.003596      0.014775
      5.46926      8.73460      1.89258         0.001417     -0.002728     -0.002571
      3.48048      5.03239      8.76699         0.006472     -0.028344     -0.003065
      1.85432     -5.25293     12.34156        -0.004926      0.000106      0.003615
      2.03417      5.94921      5.46988         0.001608      0.002386      0.001788
      0.05521      2.29443     12.33865         0.002469     -0.000724      0.002263
     11.18814     -1.59465      5.45784        -0.003406      0.001230     -0.001795
      9.20392     -5.19962     12.34887         0.000368      0.003708     -0.001462
      9.36181      5.93498      5.46132         0.000891      0.000975      0.000450
      7.38086      2.28234     12.34217        -0.001798     -0.000179      0.000882
     -0.29728      5.45151      1.41854         0.000601     -0.001145     -0.004719
     -2.27956      1.81273      8.29837        -0.000367     -0.000728      0.001224
     -2.12518     12.95835      1.38821        -0.003607     -0.001469     -0.001924
     -4.09171      9.29993      8.30064         0.000188      0.003210      0.000534
      7.02028      5.44426      1.42727        -0.001460      0.000225      0.000400
      5.04279      1.78479      8.30385         0.001093     -0.003665     -0.002063
      5.22643     12.96447      1.41911        -0.001419     -0.000106     -0.000378
      3.23741      9.35836      8.26599         0.007207      0.006613      0.002181
      3.82940      5.40284      1.16990        -0.000803     -0.007471      0.003772
      1.84102      1.76439      8.06271         0.004766     -0.000276     -0.001262
      2.03071     12.90052      1.17060         0.009769     -0.007150      0.001938
      0.02992      9.28684      8.03705         0.005330      0.002860      0.010230
     11.15848      5.39660      1.17060        -0.006728     -0.001088     -0.004686
      9.18530      1.74662      8.06242         0.007481     -0.009816     -0.007284
      9.34629     12.91546      1.16403        -0.015618      0.005574      0.004883
      7.36904      9.24405      8.06008        -0.008978     -0.001841     -0.000921
     -0.28684     -1.50829      5.71884        -0.001959     -0.003701     -0.006984
     -2.26907     -5.16917     12.56597         0.003116      0.005328     -0.002375
     -2.09635      5.98712      5.70478        -0.000071      0.004944     -0.000544
     -4.07428      2.33798     12.58284         0.010098     -0.002756      0.004945
      7.11583     -1.53070      5.71400         0.001369     -0.005899      0.001136
      5.03370     -5.17137     12.60116         0.002034      0.004910      0.004330
      5.22832      5.98526      5.71329         0.008287      0.001289     -0.003048
      3.24868      2.33922     12.58287        -0.000430      0.001540      0.001349
      3.77357      2.43128      1.05481        -0.007796      0.000467      0.006999
      1.74628     -1.22096      8.03046         0.000112     -0.005576      0.000899
      1.97541      9.92605      1.07413         0.002739     -0.003687     -0.003502
     -0.01801      6.29862      7.95586        -0.005886     -0.002284      0.009222
     11.09694      2.40150      1.08280        -0.007789     -0.006215      0.003696
      9.16988     -1.23252      7.96621        -0.000736      0.005699      0.001725
      9.30230      9.92681      1.07454        -0.011523     -0.001019      0.008987
      7.31474      6.26827      7.95624        -0.004873     -0.007671     -0.006012
     -0.23105      1.46833      5.80839        -0.003310      0.004255      0.002849
     -2.22386     -2.18696     12.67775         0.010186     -0.002507     -0.003859
     -2.05188      8.96588      5.80414         0.003231      0.000095     -0.006420
     -4.02393      5.31561     12.67871         0.005792     -0.004688     -0.011204
      7.08946      1.45171      5.81617         0.001832      0.002432     -0.001268
      5.09926     -2.19410     12.69120        -0.000612     -0.000905     -0.003773
      5.29487      8.96933      5.79856         0.004108     -0.003119     -0.007823
      3.29418      5.31664     12.68354        -0.004659      0.000743     -0.001142
      3.62304     -0.19398      2.67142        -0.001606      0.000053      0.002231
      1.63284     -3.85262      9.63410         0.003172      0.002410      0.008513
      1.83196      7.31947      2.74338         0.007770     -0.001521     -0.003432
     -0.15227      3.69307      9.62367         0.001099      0.000689      0.004840
     10.95670     -0.20608      2.74610        -0.001221     -0.000142      0.001838
      8.98253     -3.84477      9.60639        -0.001166      0.009440     -0.003794
      9.15647      7.31536      2.74363        -0.004617      0.005471      0.002294
      7.17369      3.65767      9.62555         0.002435     -0.000178     -0.004366
     -0.09176      4.07318      4.13700        -0.002775      0.005400      0.000265
     -2.07551      0.42393     11.01167         0.003658     -0.000834      0.004397
     -1.95503     11.56455      4.10755        -0.000923      0.007439     -0.003490
     -3.87910      7.92563     11.01341         0.000817     -0.001061     -0.002072
      7.22625      4.06246      4.14502        -0.000923      0.005055     -0.002839
      5.24781      0.41316     11.02192        -0.003346     -0.001056     -0.001640
      5.48270     11.57370      4.12485        -0.001952     -0.001336     -0.002440
      3.40339      7.93116     11.02752        -0.002966      0.003596      0.002115
     -1.79883     -1.97746      5.84272         0.001844      0.004424      0.002096
     -3.79738     -5.62172     12.70182        -0.003029      0.002461     -0.001055
     -3.62140      5.54411      5.84221         0.004786      0.006220     -0.000227
     -5.60079      1.89650     12.72044        -0.007539      0.000139     -0.001041
      5.59876     -2.02510      5.87170        -0.001721      0.006504      0.003674
      3.51996     -5.63946     12.73042        -0.012749      0.003651      0.008172
      3.69984      5.54770      5.85505        -0.007233     -0.001081     -0.003233
      1.72247      1.90052     12.71902         0.000980     -0.000732      0.000477
      5.35585      5.84145      1.03532         0.006670     -0.002690      0.003410
      3.37471      2.17754      7.92568        -0.002672      0.002680     -0.001868
      3.55473     13.34622      1.04554        -0.009290     -0.000753      0.000053
      1.56628      9.70789      7.90736         0.001651      0.001252      0.007175
     12.68453      5.83865      1.03482         0.007427      0.006577     -0.004993
     10.70460      2.20695      7.91215         0.000767      0.001475     -0.000273
     10.86904     13.36688      1.01315         0.006995     -0.000388     -0.006177
      8.89193      9.69157      7.92652         0.003598      0.000511     -0.000152
      3.89075      1.36696      2.28422        -0.007444     -0.003237      0.005606
      1.83676     -2.26234      9.26353        -0.002332      0.000512      0.001432
      2.09899      8.88491      2.31452         0.002591     -0.007955     -0.000631
      0.10147      5.26554      9.20530         0.003335     -0.002207     -0.004426
     11.22449      1.36180      2.31949        -0.002095      0.003511     -0.002265
      9.27913     -2.28625      9.20049         0.007507      0.003825      0.001166
      9.41952      8.88258      2.31363         0.002241     -0.001797     -0.001498
      7.44092      5.22148      9.19191        -0.000850     -0.001720      0.000178
     -0.34633      2.50537      4.56473        -0.003066      0.006656      0.002544
     -2.34301     -1.14209     11.44105         0.003222     -0.001307      0.002581
     -2.19101     10.01438      4.55937         0.007664      0.003154      0.003261
     -4.16101      6.36608     11.44887         0.003832     -0.005101     -0.003896
      6.96444      2.49615      4.57849         0.002585     -0.004637      0.000575
      4.97484     -1.15129     11.45297        -0.002217      0.001879      0.000442
      5.18860     10.01528      4.56071        -0.002234     -0.002321     -0.000841
      3.18204      6.37417     11.43872        -0.004648      0.001937     -0.000420
      5.03708      2.33796      0.10664        -0.002535     -0.009589      0.001132
      3.05270     -1.33576      7.11613        -0.001360     -0.009795     -0.000287
      3.23518      9.86132      0.11256        -0.001448     -0.000451     -0.001016
      1.24999      6.22303      7.00302         0.008428      0.000407     -0.000615
     12.34770      2.28888      0.10121         0.002339     -0.007380     -0.008792
     10.41830     -1.33055      6.99606         0.000850      0.006636     -0.001038
     10.56362      9.84489      0.11602         0.008637     -0.000082     -0.005578
      8.56947      6.20036      6.98975         0.002064      0.000267     -0.001646
     -1.48947      1.54534      6.76861         0.000991      0.002729      0.003438
     -3.48293     -2.11756     13.64200        -0.010723     -0.003783      0.002935
     -3.30749      9.04502      6.76580         0.001494      0.010474      0.003495
     -5.28838      5.38507     13.63536        -0.005541      0.000012     -0.002985
      5.82019      1.51180      6.76801         0.001621     -0.001551     -0.002749
      3.84617     -2.12603     13.65887        -0.003123      0.003197      0.000561
      4.02621      9.06444      6.75251        -0.002241     -0.001976      0.002046
      2.03199      5.41565     13.63413        -0.003759     -0.002441     -0.000107
      4.85779     -1.08390      2.12164        -0.007553     -0.000715     -0.004173
      2.87901     -4.67251      8.96855         0.001594     -0.004334      0.003070
      3.05716      6.44676      2.11794        -0.003984     -0.002333      0.011995
      1.08561      2.84131      8.98703         0.003457     -0.005715      0.002954
     12.18281     -1.07391      2.11465         0.005335     -0.004549     -0.002486
     10.19348     -4.74856      9.01017         0.000766     -0.001828     -0.005857
     10.38358      6.43981      2.11843         0.005409     -0.006547     -0.003469
      8.40255      2.78009      9.01360        -0.004661      0.010842      0.007883
     -1.32413      4.93902      4.75904         0.003520      0.010645     -0.007172
     -3.30658      1.29006     11.63570        -0.001355     -0.002807      0.000014
     -3.09794     12.48769      4.77339        -0.000089      0.004856     -0.005248
     -5.10177      8.81599     11.62507         0.000091     -0.007754     -0.000222
      5.99448      4.93072      4.76997        -0.000024     -0.002993     -0.001044
      4.02212      1.29344     11.63670         0.001366      0.001779     -0.004694
      4.28216     12.47773      4.75362        -0.008422      0.000517      0.005392
      2.21045      8.81313     11.64956        -0.007269     -0.001037      0.002889
      3.69021     -0.20533      4.29667        -0.004684     -0.003382     -0.002642
      1.73878     -3.92503     11.22570        -0.006800     -0.001020      0.003262
      1.92009      7.27828      4.34276        -0.000243      0.002329      0.003130
     -0.06148      3.63325     11.22121         0.002055     -0.000296     -0.002185
     11.04585     -0.25975      4.34248        -0.004343      0.000102     -0.000716
      9.03415     -3.90912     11.20855         0.000378     -0.000091      0.002380
      9.24518      7.27006      4.34161         0.000013      0.000186      0.000028
      7.25176      3.61853     11.22467         0.000539      0.000279     -0.000032
     -0.17424      4.11587      2.53768        -0.000538      0.002088     -0.002755
     -2.15677      0.47513      9.41384        -0.000900     -0.001508     -0.000956
     -2.02089     11.63059      2.51976        -0.005172      0.000093     -0.005571
     -3.95831      7.96495      9.41591        -0.000593      0.001358     -0.004499
      7.13477      4.10751      2.54652         0.001888     -0.002007      0.002144
      5.16611      0.45114      9.42255        -0.000228     -0.000288     -0.002061
      5.38278     11.62524      2.52855        -0.005213      0.000988     -0.000254
      3.39729      8.03148      9.42867         0.008167      0.009639      0.003577
      3.66943      3.89194      1.75466         0.000642     -0.007674      0.005226
      1.65267      0.26515      8.67189         0.002929     -0.002974     -0.005873
      1.86045     11.39905      1.76357        -0.002137      0.002115     -0.001630
     -0.13420      7.78136      8.62532         0.003950     -0.001838      0.005563
     11.01266      3.87974      1.74536         0.007026      0.004092     -0.007010
      9.06179      0.23542      8.65233        -0.002171      0.004989      0.000130
      9.19899     11.40706      1.74650         0.000428      0.001151     -0.002971
      7.20295      7.73845      8.64948        -0.001378      0.006163     -0.000546
     -0.12075     -0.00759      5.12622        -0.002949      0.004110      0.001864
     -2.12439     -3.65962     11.98511         0.004592     -0.005579      0.001785
     -1.93543      7.49821      5.11888         0.002736      0.012191      0.003369
     -3.90856      3.84578     11.99644         0.000239      0.001882      0.000334
      7.20316     -0.02142      5.12667         0.005492     -0.000609     -0.002659
      5.20297     -3.67203     12.00805        -0.002554     -0.001228      0.003655
      5.38783      7.49323      5.12630         0.001552     -0.001492     -0.000363
      3.40399      3.85155     11.99490        -0.001182      0.005294     -0.000751
      1.31244      4.54244      4.73302         0.002846      0.002414     -0.000950
     -0.66948      0.88866     11.60494        -0.003368     -0.004208     -0.001252
     -0.49732     11.99256      4.68365         0.000764      0.007815     -0.011649
     -2.47024      8.37562     11.61210        -0.001675     -0.002215     -0.001874
      8.63523      4.52808      4.72876         0.004032      0.001721      0.001769
      6.65794      0.87320     11.60896         0.001271      0.004104     -0.000197
      6.89535     12.02032      4.71615        -0.004687     -0.000483     -0.000552
      4.84153      8.41204     11.59075        -0.003113      0.001151      0.008993
      2.21279     -0.67488      2.12517        -0.007958     -0.004203     -0.006096
      0.23583     -4.33258      9.03636        -0.004856     -0.000603      0.000540
      0.42213      6.85742      2.15716        -0.001317     -0.004018     -0.003926
     -1.55502      3.22038      9.03145         0.000379     -0.001347      0.000934
      9.54773     -0.66269      2.15323        -0.002922     -0.002280     -0.001975
      7.56626     -4.28825      9.01543         0.003417      0.012858     -0.006532
      7.74692      6.85074      2.15903         0.004012      0.000829      0.001782
      5.76641      3.19439      9.03202         0.001303     -0.002095     -0.001411
      1.17095      1.76668      6.57810         0.000748      0.006213     -0.002105
     -0.82381     -1.88539     13.44869        -0.004714     -0.004415      0.004194
     -0.65008      9.30910      6.55504         0.009115      0.002157      0.006882
     -2.62960      5.63482     13.45522        -0.003972     -0.003616     -0.004808
      8.48555      1.75418      6.59013        -0.002284      0.003896      0.000649
      6.50469     -1.89078     13.45061         0.002871      0.003554      0.000412
      6.68502      9.27193      6.58255         0.003866     -0.000618      0.001341
      4.69070      5.64734     13.44249        -0.004306      0.002887     -0.000432
      2.37490      2.11427      0.29053        -0.003810     -0.002337      0.001220
      0.39150     -1.53374      7.19813        -0.000652      0.000218      0.001305
      0.57609      9.61850      0.30570        -0.005571     -0.004548     -0.005252
     -1.40991      5.97546      7.18219         0.007419      0.003181      0.000129
      9.69997      2.09307      0.31189        -0.003577      0.000479      0.004817
      7.77494     -1.54171      7.19610        -0.001027      0.001945     -0.001822
      7.90239      9.62590      0.30263         0.003686      0.001606     -0.000486
      5.91065      5.96352      7.19275         0.002084     -0.001380      0.000265
      3.85268     -1.58020      5.49149        -0.000366     -0.000966     -0.000415
 -----------------------------------------------------------------------------------
    total drift:                                0.023120      0.000584     -0.038940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18840906 eV

  energy  without entropy=    -2095.16019958  energy(sigma->0) =    -2095.17430432

 d Force = 0.2811385E-03[ 0.193E-03, 0.369E-03]  d Energy = 0.2886626E-03-0.752E-05
 d Force =-0.1671202E+00[-0.168E+00,-0.167E+00]  d Ewald  =-0.1671187E+00-0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9361: real time      2.9487


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.818E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6572
 eigenvalue spectrum of G is  4.6436  0.1640  0.1640


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0820
    FEWALD:  cpu time      0.0122: real time      0.0126
    ORTHCH:  cpu time      0.6957: real time      0.6997
    POTLOK:  cpu time      2.9318: real time      2.9437
    EDDIAG:  cpu time     83.3551: real time     83.8215
    CHARGE:  cpu time      0.2567: real time      0.2580
 writing wavefunctions
     LOOP+:  cpu time   1788.2107: real time   1806.1432


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2444
    SETDIJ:  cpu time      2.6883: real time      2.6995
    TRIAL :  cpu time     85.5361: real time     85.9890
    CORREC:  cpu time     86.5832: real time     87.0434
    CHARGE:  cpu time      0.2569: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    175.3223: real time    176.2503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4434013E-02  (-0.3906651E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9850122 magnetization       3.5730378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27113.00326609
  -exchange      EXHF   =      4799.96944842
  -V(xc)+E(xc)   XCENC  =      1967.00637162
  PAW double counting   =    318905.29191841  -318027.77405365
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18077750
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18397448 eV

  energy without entropy =    -2095.15576500  energy(sigma->0) =    -2095.16986974
  exchange ACFDT corr.  =        -0.61772457  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2459
    SETDIJ:  cpu time      2.6940: real time      2.7040
    TRIAL :  cpu time     85.9115: real time     86.3543
    CORREC:  cpu time     87.1968: real time     87.6462
    CHARGE:  cpu time      0.2563: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    176.3042: real time    177.2136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3911881E-02  (-0.7638606E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852787 magnetization       3.5730591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.92104753
  -exchange      EXHF   =      4799.96522015
  -V(xc)+E(xc)   XCENC  =      1967.00427445
  PAW double counting   =    318897.47042797  -318019.95016188
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.26298383
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18788636 eV

  energy without entropy =    -2095.15967688  energy(sigma->0) =    -2095.17378162
  exchange ACFDT corr.  =        -0.61790845  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2435
    SETDIJ:  cpu time      2.6961: real time      2.7063
    TRIAL :  cpu time     85.6198: real time     86.0645
    CORREC:  cpu time     86.5929: real time     87.0400
    CHARGE:  cpu time      0.2540: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    175.4058: real time    176.3227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7639755E-03  (-0.1150726E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852405 magnetization       3.5730438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.97439721
  -exchange      EXHF   =      4799.96883898
  -V(xc)+E(xc)   XCENC  =      1967.00612302
  PAW double counting   =    318901.61239434  -318024.09447750
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21351627
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18865034 eV

  energy without entropy =    -2095.16044086  energy(sigma->0) =    -2095.17454560
  exchange ACFDT corr.  =        -0.61793842  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2446
    SETDIJ:  cpu time      2.6877: real time      2.6993
    TRIAL :  cpu time     85.8109: real time     86.2724
    CORREC:  cpu time     86.5882: real time     87.0732
    CHARGE:  cpu time      0.2603: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.5913: real time    176.5645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149883E-03  (-0.2869414E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851980 magnetization       3.5730599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.97408422
  -exchange      EXHF   =      4799.96875071
  -V(xc)+E(xc)   XCENC  =      1967.00605305
  PAW double counting   =    318902.44519067  -318024.92657633
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21448351
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18876533 eV

  energy without entropy =    -2095.16055585  energy(sigma->0) =    -2095.17466059
  exchange ACFDT corr.  =        -0.61797424  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2470
    SETDIJ:  cpu time      2.6932: real time      2.7030
    TRIAL :  cpu time     85.9160: real time     86.3622
    CORREC:  cpu time     86.7243: real time     87.1664
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.8376: real time    176.7501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2867719E-04  (-0.7145439E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852012 magnetization       3.5730753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.96880176
  -exchange      EXHF   =      4799.96831407
  -V(xc)+E(xc)   XCENC  =      1967.00582717
  PAW double counting   =    318901.47510005  -318023.95652935
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21908848
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18879400 eV

  energy without entropy =    -2095.16058452  energy(sigma->0) =    -2095.17468926
  exchange ACFDT corr.  =        -0.61801679  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2444
    SETDIJ:  cpu time      2.6864: real time      2.6965
    TRIAL :  cpu time     85.8622: real time     86.3087
    CORREC:  cpu time     86.7186: real time     87.1560
    CHARGE:  cpu time      0.2578: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.7690: real time    176.6770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7128778E-05  (-0.2371658E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852038 magnetization       3.5730777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.96898068
  -exchange      EXHF   =      4799.96844288
  -V(xc)+E(xc)   XCENC  =      1967.00588238
  PAW double counting   =    318900.35211860  -318022.83375407
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21889454
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18880113 eV

  energy without entropy =    -2095.16059165  energy(sigma->0) =    -2095.17469639
  exchange ACFDT corr.  =        -0.61804698  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2455
    SETDIJ:  cpu time      2.9646: real time      2.9772
    TRIAL :  cpu time     88.2603: real time     88.7470
    CORREC:  cpu time     86.6089: real time     87.0578
    CHARGE:  cpu time      0.2569: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    178.3359: real time    179.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359409E-05  (-0.9487868E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851978 magnetization       3.5730760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.96991649
  -exchange      EXHF   =      4799.96860743
  -V(xc)+E(xc)   XCENC  =      1967.00595667
  PAW double counting   =    318899.81711262  -318022.29875486
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21819317
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18880349 eV

  energy without entropy =    -2095.16059401  energy(sigma->0) =    -2095.17469875
  exchange ACFDT corr.  =        -0.61807063  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2470
    SETDIJ:  cpu time      2.6958: real time      2.7072
    TRIAL :  cpu time     85.6441: real time     86.0845
    CORREC:  cpu time     86.5490: real time     86.9960
    EDDIAG:  cpu time     83.0877: real time     83.4982
    CHARGE:  cpu time      0.2548: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    258.4877: real time    259.8017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454889E-06  (-0.5008933E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851925 magnetization       3.5730752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.24312531
  -Hartree energ DENC   =    -27112.97063256
  -exchange      EXHF   =      4799.96866626
  -V(xc)+E(xc)   XCENC  =      1967.00599310
  PAW double counting   =    318899.80906745  -318022.29065506
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21765146
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18880444 eV

  energy without entropy =    -2095.16059496  energy(sigma->0) =    -2095.17469970
  exchange ACFDT corr.  =        -0.61809148  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9290


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2714       2  -5.0978       3  -5.2801       4  -5.1715       5  -5.1268
       6  -5.1736       7  -5.1371       8  -5.2748       9  -5.2527      10  -5.1539
      11  -5.1688      12  -5.0931      13  -5.1977      14  -5.2154      15  -5.1115
      16  -5.2694      17 -70.7265      18 -70.7465      19 -70.7000      20 -70.7329
      21 -71.2066      22 -70.6911      23 -70.7035      24 -70.7313      25 -70.6915
      26 -70.8844      27 -70.7352      28 -70.7044      29 -70.7377      30 -70.7820
      31 -71.0790      32 -81.9810      33 -82.0287      34 -82.0828      35 -82.0988
      36 -82.0045      37 -81.9661      38 -82.0294      39 -82.0188      40 -82.0976
      41 -82.0830      42 -81.9708      43 -81.9471      44 -82.0700      45 -82.1571
      46 -81.9877      47 -81.9813      48 -82.0611      49 -82.1371      50 -81.9645
      51 -81.9916      52 -82.1439      53 -81.9961      54 -81.9558      55 -81.9595
      56 -81.9802      57 -81.9798      58 -82.0910      59 -82.0089      60 -81.9983
      61 -81.9876      62 -82.0414      63 -82.1305      64 -82.0225      65 -81.6602
      66 -81.6257      67 -81.6205      68 -81.6605      69 -81.8234      70 -81.6061
      71 -81.6182      72 -81.6264      73 -81.5755      74 -82.0636      75 -81.6531
      76 -81.6155      77 -81.6227      78 -81.6643      79 -82.2870      80 -63.4596
      81 -63.6326      82 -63.3758      83 -63.3859      84 -63.8227      85 -63.5227
      86 -63.4291      87 -63.3814      88 -63.3954      89 -63.4456      90 -63.4788
      91 -63.6064      92 -63.4196      93 -63.3762      94 -63.4973      95 -63.4269
      96 -64.5127      97 -64.3326      98 -64.2380      99 -64.2360     100 -64.3137
     101 -64.3616     102 -64.2148     103 -64.2323     104 -64.2397     105 -64.2096
     106 -64.5653     107 -64.2669     108 -64.2386     109 -64.2461     110 -64.2918
     111 -64.6682     112 -63.3844     113 -63.8723     114 -63.2980     115 -63.3439
     116 -63.7228     117 -63.3468     118 -63.2914     119 -63.2947     120 -63.3072
     121 -63.3301     122 -63.3788     123 -63.4046     124 -63.3488     125 -63.3092
     126 -63.4804     127 -63.4101     128 -64.3882     129 -64.2033     130 -64.1207
     131 -64.1481     132 -64.1618     133 -64.2388     134 -64.1221     135 -64.1058
     136 -64.1092     137 -64.0791     138 -64.4353     139 -64.1850     140 -64.1243
     141 -64.1163     142 -64.2092     143 -64.5727     144 -64.3001     145 -63.1062
     146 -63.1099     147 -63.0825     148 -63.1160     149 -63.4548     150 -63.0598
     151 -63.0885     152 -63.1030     153 -63.0434     154 -63.4088     155 -63.1037
     156 -63.0768     157 -63.1006     158 -63.1293     159 -64.1088     160 -64.1792
     161 -64.2640     162 -64.1761     163 -64.1804     164 -64.2241     165 -64.1444
     166 -64.1398     167 -64.1522     168 -64.1997     169 -64.1735     170 -64.1615
     171 -64.1232     172 -64.2140     173 -64.2217     174 -64.1533     175 -64.1994
     176 -63.0974     177 -63.0354     178 -64.3632     179 -63.1229     180 -63.0581
     181 -63.0735     182 -63.1160     183 -64.5869     184 -63.3978     185 -63.1090
     186 -63.0845     187 -63.0569     188 -63.1181     189 -63.3535     190 -63.0500
     191 -63.0934     192 -64.2407     193 -64.2129     194 -64.3111     195 -64.2886
     196 -64.2167     197 -64.2161     198 -64.2604     199 -64.3129     200 -64.3036
     201 -64.3776     202 -64.1881     203 -64.2006     204 -64.3758     205 -64.2834
     206 -64.1931     207 -64.2073     208 -42.7101



 E-fermi :  -1.2692     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2428881748

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8201      1.00000
      2     -23.7538      1.00000
      3     -23.7163      1.00000
      4     -23.6947      1.00000
      5     -23.5961      1.00000
      6     -23.5863      1.00000
      7     -23.5531      1.00000
      8     -23.5485      1.00000
      9     -23.4692      1.00000
     10     -23.3770      1.00000
     11     -23.3373      1.00000
     12     -23.2860      1.00000
     13     -23.2724      1.00000
     14     -23.2552      1.00000
     15     -23.2443      1.00000
     16     -23.2235      1.00000
     17     -23.0496      1.00000
     18     -23.0285      1.00000
     19     -23.0153      1.00000
     20     -22.9959      1.00000
     21     -22.9906      1.00000
     22     -22.9815      1.00000
     23     -22.9630      1.00000
     24     -22.9564      1.00000
     25     -22.9522      1.00000
     26     -22.9442      1.00000
     27     -22.9289      1.00000
     28     -22.9248      1.00000
     29     -22.7034      1.00000
     30     -22.6207      1.00000
     31     -22.5764      1.00000
     32     -22.5474      1.00000
     33     -22.4492      1.00000
     34     -22.4001      1.00000
     35     -22.3712      1.00000
     36     -22.3442      1.00000
     37     -22.3380      1.00000
     38     -22.3368      1.00000
     39     -22.3164      1.00000
     40     -22.3102      1.00000
     41     -22.2965      1.00000
     42     -22.2882      1.00000
     43     -22.2731      1.00000
     44     -22.2589      1.00000
     45     -22.1407      1.00000
     46     -21.9774      1.00000
     47     -21.9409      1.00000
     48     -21.9045      1.00000
     49     -21.8624      1.00000
     50     -21.8560      1.00000
     51     -21.8558      1.00000
     52     -21.8349      1.00000
     53     -21.8217      1.00000
     54     -21.8175      1.00000
     55     -21.8168      1.00000
     56     -21.8143      1.00000
     57     -21.8090      1.00000
     58     -21.7972      1.00000
     59     -21.7946      1.00000
     60     -21.7886      1.00000
     61     -21.7875      1.00000
     62     -21.7749      1.00000
     63     -21.7624      1.00000
     64     -21.7543      1.00000
     65     -21.7461      1.00000
     66     -21.7431      1.00000
     67     -21.7348      1.00000
     68     -21.5997      1.00000
     69     -21.5822      1.00000
     70     -21.5211      1.00000
     71     -21.4956      1.00000
     72     -21.4804      1.00000
     73     -21.4501      1.00000
     74     -21.4369      1.00000
     75     -21.4102      1.00000
     76     -21.4042      1.00000
     77     -21.3842      1.00000
     78     -21.3737      1.00000
     79     -21.3628      1.00000
     80     -21.3555      1.00000
     81     -21.3237      1.00000
     82     -21.3180      1.00000
     83     -21.2855      1.00000
     84     -21.2848      1.00000
     85     -21.2788      1.00000
     86     -21.2642      1.00000
     87     -21.2388      1.00000
     88     -21.1523      1.00000
     89     -21.1432      1.00000
     90     -21.0868      1.00000
     91     -21.0796      1.00000
     92     -21.0675      1.00000
     93     -21.0503      1.00000
     94     -21.0441      1.00000
     95     -21.0304      1.00000
     96     -21.0118      1.00000
     97     -21.0000      1.00000
     98     -20.9880      1.00000
     99     -20.9814      1.00000
    100     -20.9744      1.00000
    101     -20.9697      1.00000
    102     -20.9611      1.00000
    103     -20.9548      1.00000
    104     -20.9517      1.00000
    105     -20.9326      1.00000
    106     -20.9125      1.00000
    107     -20.9110      1.00000
    108     -20.9045      1.00000
    109     -20.8936      1.00000
    110     -20.8859      1.00000
    111     -20.8787      1.00000
    112     -20.8758      1.00000
    113     -20.8701      1.00000
    114     -20.8684      1.00000
    115     -20.8319      1.00000
    116     -20.8191      1.00000
    117     -20.7333      1.00000
    118     -20.7274      1.00000
    119     -20.6921      1.00000
    120     -20.6811      1.00000
    121     -20.6530      1.00000
    122     -20.6476      1.00000
    123     -20.5449      1.00000
    124     -20.5426      1.00000
    125     -20.5173      1.00000
    126     -20.5099      1.00000
    127     -20.4805      1.00000
    128     -20.4730      1.00000
    129     -13.5577      1.00000
    130     -13.5562      1.00000
    131     -13.5496      1.00000
    132     -13.5417      1.00000
    133     -13.5306      1.00000
    134     -13.5301      1.00000
    135     -13.5228      1.00000
    136     -13.5205      1.00000
    137     -13.5124      1.00000
    138     -13.5002      1.00000
    139     -13.4994      1.00000
    140     -13.4941      1.00000
    141     -13.4881      1.00000
    142     -13.4842      1.00000
    143     -13.4798      1.00000
    144     -13.4753      1.00000
    145     -13.4695      1.00000
    146     -13.4590      1.00000
    147     -13.4570      1.00000
    148     -13.4530      1.00000
    149     -13.4526      1.00000
    150     -13.4473      1.00000
    151     -13.4361      1.00000
    152     -13.4283      1.00000
    153     -13.4280      1.00000
    154     -13.4256      1.00000
    155     -13.4241      1.00000
    156     -13.4168      1.00000
    157     -13.4090      1.00000
    158     -13.4048      1.00000
    159     -13.3984      1.00000
    160     -13.3927      1.00000
    161     -13.3896      1.00000
    162     -13.3844      1.00000
    163     -13.3816      1.00000
    164     -13.3788      1.00000
    165     -13.3755      1.00000
    166     -13.3725      1.00000
    167     -13.3723      1.00000
    168     -13.3685      1.00000
    169     -13.3567      1.00000
    170     -13.3520      1.00000
    171     -13.3469      1.00000
    172     -13.3378      1.00000
    173     -13.3312      1.00000
    174     -13.3177      1.00000
    175     -13.3035      1.00000
    176     -13.2972      1.00000
    177     -11.5768      1.00000
    178     -11.4705      1.00000
    179     -11.3956      1.00000
    180     -11.3701      1.00000
    181     -10.9642      1.00000
    182     -10.9551      1.00000
    183     -10.8617      1.00000
    184     -10.8396      1.00000
    185     -10.8212      1.00000
    186     -10.8050      1.00000
    187     -10.7502      1.00000
    188     -10.7185      1.00000
    189     -10.6775      1.00000
    190     -10.6046      1.00000
    191     -10.5684      1.00000
    192     -10.5214      1.00000
    193     -10.2152      1.00000
    194     -10.1570      1.00000
    195     -10.1260      1.00000
    196     -10.0987      1.00000
    197     -10.0409      1.00000
    198     -10.0020      1.00000
    199      -9.9668      1.00000
    200      -9.9629      1.00000
    201      -9.9321      1.00000
    202      -9.8327      1.00000
    203      -9.8040      1.00000
    204      -9.7726      1.00000
    205      -9.5500      1.00000
    206      -9.4782      1.00000
    207      -9.3156      1.00000
    208      -9.2654      1.00000
    209      -9.0665      1.00000
    210      -9.0440      1.00000
    211      -9.0273      1.00000
    212      -8.9354      1.00000
    213      -8.8918      1.00000
    214      -8.8445      1.00000
    215      -8.8337      1.00000
    216      -8.8078      1.00000
    217      -8.8064      1.00000
    218      -8.7810      1.00000
    219      -8.7603      1.00000
    220      -8.7440      1.00000
    221      -8.6409      1.00000
    222      -8.5757      1.00000
    223      -8.4731      1.00000
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 Fermi energy:        -1.2692357016

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7848      1.00000
      2     -23.7507      1.00000
      3     -23.7178      1.00000
      4     -23.6891      1.00000
      5     -23.5895      1.00000
      6     -23.5847      1.00000
      7     -23.5529      1.00000
      8     -23.5444      1.00000
      9     -23.4184      1.00000
     10     -23.3853      1.00000
     11     -23.3420      1.00000
     12     -23.2829      1.00000
     13     -23.2657      1.00000
     14     -23.2514      1.00000
     15     -23.2405      1.00000
     16     -23.2197      1.00000
     17     -23.0403      1.00000
     18     -23.0218      1.00000
     19     -23.0081      1.00000
     20     -22.9991      1.00000
     21     -22.9922      1.00000
     22     -22.9769      1.00000
     23     -22.9582      1.00000
     24     -22.9546      1.00000
     25     -22.9497      1.00000
     26     -22.9406      1.00000
     27     -22.9262      1.00000
     28     -22.9195      1.00000
     29     -22.6390      1.00000
     30     -22.6163      1.00000
     31     -22.5769      1.00000
     32     -22.5421      1.00000
     33     -22.4316      1.00000
     34     -22.3845      1.00000
     35     -22.3616      1.00000
     36     -22.3410      1.00000
     37     -22.3336      1.00000
     38     -22.3319      1.00000
     39     -22.3120      1.00000
     40     -22.3086      1.00000
     41     -22.2985      1.00000
     42     -22.2862      1.00000
     43     -22.2728      1.00000
     44     -22.2501      1.00000
     45     -21.9686      1.00000
     46     -21.9479      1.00000
     47     -21.9108      1.00000
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    637       9.8367      0.00000
    638       9.8520      0.00000
    639       9.8731      0.00000
    640       9.8972      0.00000
    641       9.9328      0.00000
    642       9.9405      0.00000
    643       9.9536      0.00000
    644       9.9821      0.00000
    645       9.9935      0.00000
    646      10.0651      0.00000
    647      10.0955      0.00000
    648      10.1051      0.00000
    649      10.1299      0.00000
    650      10.1345      0.00000
    651      10.1828      0.00000
    652      10.2022      0.00000
    653      10.2168      0.00000
    654      10.2397      0.00000
    655      10.2633      0.00000
    656      10.2660      0.00000
    657      10.3193      0.00000
    658      10.3250      0.00000
    659      10.3304      0.00000
    660      10.3391      0.00000
    661      10.3629      0.00000
    662      10.3662      0.00000
    663      10.3877      0.00000
    664      10.3973      0.00000
    665      10.4209      0.00000
    666      10.4331      0.00000
    667      10.5061      0.00000
    668      10.5244      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5661      0.00000
    672      10.5713      0.00000
    673      10.5772      0.00000
    674      10.5981      0.00000
    675      10.6126      0.00000
    676      10.6182      0.00000
    677      10.6558      0.00000
    678      10.6774      0.00000
    679      10.6877      0.00000
    680      10.7040      0.00000
    681      10.7129      0.00000
    682      10.7181      0.00000
    683      10.7557      0.00000
    684      10.7700      0.00000
    685      10.8152      0.00000
    686      10.8711      0.00000
    687      10.8955      0.00000
    688      10.8964      0.00000
    689      10.9192      0.00000
    690      10.9436      0.00000
    691      10.9490      0.00000
    692      10.9640      0.00000
    693      10.9697      0.00000
    694      11.0074      0.00000
    695      11.0166      0.00000
    696      11.0312      0.00000
    697      11.0390      0.00000
    698      11.0537      0.00000
    699      11.1305      0.00000
    700      11.1800      0.00000
    701      11.1811      0.00000
    702      11.1988      0.00000
    703      11.2141      0.00000
    704      11.2258      0.00000
    705      11.2404      0.00000
    706      11.2741      0.00000
    707      11.2771      0.00000
    708      11.3139      0.00000
    709      11.3505      0.00000
    710      11.3829      0.00000
    711      11.4052      0.00000
    712      11.4179      0.00000
    713      11.4264      0.00000
    714      11.4313      0.00000
    715      11.4740      0.00000
    716      11.4891      0.00000
    717      11.5118      0.00000
    718      11.5215      0.00000
    719      11.5325      0.00000
    720      11.5393      0.00000
    721      11.5532      0.00000
    722      11.6023      0.00000
    723      11.6071      0.00000
    724      11.6365      0.00000
    725      11.6525      0.00000
    726      11.6599      0.00000
    727      11.6777      0.00000
    728      11.6953      0.00000
    729      11.7536      0.00000
    730      11.7572      0.00000
    731      11.8084      0.00000
    732      11.8192      0.00000
    733      11.8449      0.00000
    734      11.8583      0.00000
    735      11.8603      0.00000
    736      11.8614      0.00000
    737      11.8725      0.00000
    738      11.8777      0.00000
    739      11.9154      0.00000
    740      11.9305      0.00000
    741      11.9412      0.00000
    742      11.9586      0.00000
    743      11.9659      0.00000
    744      11.9726      0.00000
    745      12.0018      0.00000
    746      12.0065      0.00000
    747      12.0191      0.00000
    748      12.0289      0.00000
    749      12.0390      0.00000
    750      12.0437      0.00000
    751      12.0632      0.00000
    752      12.0844      0.00000
    753      12.0931      0.00000
    754      12.1005      0.00000
    755      12.1318      0.00000
    756      12.1406      0.00000
    757      12.1569      0.00000
    758      12.1659      0.00000
    759      12.1753      0.00000
    760      12.2169      0.00000
    761      12.2247      0.00000
    762      12.2297      0.00000
    763      12.2436      0.00000
    764      12.2490      0.00000
    765      12.2763      0.00000
    766      12.2851      0.00000
    767      12.3222      0.00000
    768      12.3885      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.752   0.049  -0.147  -0.764  -0.055   0.135  -0.021   0.001   0.012  -0.008   0.027  -0.005   0.007
  0.049   2.586  -0.012  -0.055  -0.610   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.518   0.135   0.008  -0.544   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.764  -0.055   0.135   0.786   0.061  -0.122   0.025   0.001  -0.010   0.006  -0.024   0.004  -0.005
 -0.055  -0.610   0.008   0.061   0.645  -0.004   0.081   0.004   0.005  -0.022   0.014   0.000   0.005
  0.135   0.008  -0.544  -0.122  -0.004   0.582  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.021  -0.073   0.042   0.025   0.081  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.017  -0.013  -0.024   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.006   0.010  -0.005   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.096
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.558   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.694   0.000   5.252
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.257
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.603   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.519   6.280 873.615



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.232   0.000   0.237
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.011
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.8653: real time    156.8062
    FORNL :  cpu time      0.6994: real time      0.7027
    STRESS:  cpu time      2.0923: real time      2.1020
    FORCOR:  cpu time      0.2117: real time      0.2127
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.61995-13338.64168-14530.64317   331.24566  -222.66877   894.14787
  Hartree  8697.73717  9747.18803  8668.04514   207.84844  -170.18704   710.03149
  E(xc)   -3261.08664 -3257.01483 -3259.94663    -0.99665    -0.05728     0.28402
  Local  -10023.48928-12228.53027 -9957.34532  -534.30085   397.43967 -1600.53195
  n-local  -530.36666  -581.80889  -550.41808    13.06003     0.06114    -3.24897
  augment   651.95007   657.58412   653.57441    -3.83476     0.21775    -0.84524
  Kinetic 19621.47544 19629.75013 19621.31002   -10.69695     7.44253    -1.50012
  Fock    -3082.94400 -3078.51288 -3082.24711     0.36236    -1.33591     0.93373
  -------------------------------------------------------------------------------------
  Total     -49.12346   -52.76588   -40.45038     2.68728    10.91209    -0.72917
  in kB     -25.96866   -27.89419   -21.38372     1.42060     5.76857    -0.38547
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.341E+01 -.120E+02 0.318E+02   -.378E+01 0.123E+02 -.312E+02   0.274E+00 -.195E+00 -.448E+00
   0.240E+01 -.582E+01 0.204E+02   -.276E+01 0.558E+01 -.199E+02   0.261E+00 0.183E+00 -.372E+00
   -.113E+01 0.870E+01 0.283E+02   0.118E+01 -.946E+01 -.279E+02   -.201E-01 0.551E+00 -.282E+00
   -.202E+01 -.104E+02 0.308E+02   0.153E+01 0.994E+01 -.303E+02   0.335E+00 0.329E+00 -.393E+00
   0.443E+01 -.666E+01 0.313E+02   -.471E+01 0.645E+01 -.307E+02   0.207E+00 0.158E+00 -.455E+00
   0.503E+01 0.241E+01 0.241E+02   -.533E+01 -.237E+01 -.236E+02   0.224E+00 -.194E-01 -.396E+00
   0.235E+01 -.517E+01 0.283E+02   -.286E+01 0.478E+01 -.278E+02   0.362E+00 0.280E+00 -.381E+00
   0.160E+02 -.153E+02 0.262E+02   -.158E+02 0.145E+02 -.258E+02   -.921E-01 0.557E+00 -.344E+00
   0.101E-01 0.201E+01 -.196E+02   0.230E+00 -.169E+01 0.193E+02   -.178E+00 -.239E+00 0.256E+00
   -.841E+00 0.851E+01 -.277E+02   0.110E+01 -.820E+01 0.272E+02   -.192E+00 -.229E+00 0.341E+00
   -.305E+01 0.711E+01 -.281E+02   0.336E+01 -.707E+01 0.274E+02   -.218E+00 -.395E-01 0.513E+00
   -.360E+01 0.502E+01 -.259E+02   0.392E+01 -.477E+01 0.253E+02   -.234E+00 -.185E+00 0.405E+00
   -.722E+01 0.238E+01 -.224E+02   0.759E+01 -.202E+01 0.219E+02   -.273E+00 -.259E+00 0.337E+00
   -.153E+02 0.155E+02 -.485E+02   0.156E+02 -.150E+02 0.482E+02   -.163E+00 -.333E+00 0.269E+00
   -.404E+01 0.764E+01 -.266E+02   0.439E+01 -.738E+01 0.260E+02   -.253E+00 -.193E+00 0.411E+00
   -.299E+01 -.101E+02 -.332E+02   0.339E+01 0.983E+01 0.325E+02   -.285E+00 0.201E+00 0.528E+00
   -.134E+02 -.488E+01 -.573E+01   0.125E+02 0.452E+01 0.486E+01   0.897E+00 0.397E+00 0.900E+00
   -.113E+02 -.770E+01 -.664E+01   0.105E+02 0.701E+01 0.579E+01   0.758E+00 0.753E+00 0.892E+00
   -.121E+02 -.725E+01 -.604E+01   0.114E+02 0.650E+01 0.525E+01   0.789E+00 0.805E+00 0.817E+00
   -.112E+02 -.772E+01 -.470E+01   0.107E+02 0.707E+01 0.401E+01   0.552E+00 0.703E+00 0.710E+00
   -.118E+02 -.571E+01 -.647E+01   0.118E+02 0.618E+01 0.618E+01   0.392E-01 -.468E+00 0.291E+00
   -.121E+02 -.611E+01 -.520E+01   0.113E+02 0.548E+01 0.441E+01   0.784E+00 0.697E+00 0.822E+00
   -.115E+02 -.675E+01 -.566E+01   0.107E+02 0.612E+01 0.494E+01   0.798E+00 0.690E+00 0.740E+00
   0.126E+02 0.811E+01 0.643E+01   -.119E+02 -.745E+01 -.561E+01   -.791E+00 -.723E+00 -.851E+00
   0.129E+02 0.538E+01 0.561E+01   -.121E+02 -.478E+01 -.482E+01   -.796E+00 -.654E+00 -.818E+00
   0.147E+02 0.714E+01 0.908E+01   -.141E+02 -.644E+01 -.878E+01   -.574E+00 -.759E+00 -.304E+00
   0.130E+02 0.862E+01 0.554E+01   -.123E+02 -.796E+01 -.467E+01   -.767E+00 -.718E+00 -.905E+00
   0.116E+02 0.704E+01 0.490E+01   -.108E+02 -.634E+01 -.415E+01   -.849E+00 -.754E+00 -.773E+00
   0.957E+01 0.223E+01 0.259E+01   -.880E+01 -.160E+01 -.176E+01   -.812E+00 -.686E+00 -.859E+00
   0.117E+02 0.697E+01 0.722E+01   -.109E+02 -.630E+01 -.639E+01   -.882E+00 -.730E+00 -.863E+00
   0.125E+02 0.118E+02 0.153E+01   -.117E+02 -.103E+02 -.164E+01   -.783E+00 -.164E+01 0.133E+00
   -.188E+02 -.127E+02 -.177E+02   0.210E+02 0.131E+02 0.172E+02   -.215E+01 -.392E+00 0.503E+00
   -.155E+02 -.172E+02 -.215E+02   0.176E+02 0.178E+02 0.209E+02   -.212E+01 -.571E+00 0.625E+00
   -.226E+02 -.116E+02 -.119E+02   0.250E+02 0.115E+02 0.111E+02   -.235E+01 0.143E+00 0.722E+00
   -.191E+02 -.578E+01 -.226E+02   0.210E+02 0.578E+01 0.222E+02   -.185E+01 -.138E-02 0.441E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.211E+01 -.505E+00 0.698E+00
   -.193E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.167E+02   -.219E+01 -.399E+00 0.456E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.121E+02 0.151E+02   -.207E+01 -.276E+00 0.382E+00
   -.187E+02 -.105E+02 -.189E+02   0.210E+02 0.107E+02 0.183E+02   -.227E+01 -.137E+00 0.604E+00
   0.281E+02 0.113E+02 0.180E+02   -.309E+02 -.113E+02 -.174E+02   0.281E+01 -.103E-01 -.599E+00
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   0.108E+03 -.430E+02 0.595E+01   -.128E+03 0.493E+02 -.952E+01   0.163E+02 -.517E+01 0.288E+01
   0.105E+03 -.449E+02 0.915E+01   -.126E+03 0.516E+02 -.126E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.395E+02 0.114E+01   -.125E+03 0.468E+02 -.422E+01   0.161E+02 -.589E+01 0.248E+01
   0.107E+03 -.410E+02 0.593E+01   -.127E+03 0.476E+02 -.930E+01   0.163E+02 -.534E+01 0.271E+01
   0.104E+03 -.465E+02 0.430E+01   -.124E+03 0.531E+02 -.783E+01   0.161E+02 -.539E+01 0.285E+01
   -.678E+02 -.565E+02 0.743E+02   0.819E+02 0.626E+02 -.880E+02   -.114E+02 -.492E+01 0.111E+02
   -.723E+02 -.473E+02 0.733E+02   0.862E+02 0.537E+02 -.867E+02   -.112E+02 -.518E+01 0.109E+02
   -.727E+02 -.353E+02 0.720E+02   0.867E+02 0.425E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.740E+02 -.486E+02 0.783E+02   0.874E+02 0.556E+02 -.918E+02   -.109E+02 -.573E+01 0.109E+02
   -.765E+02 -.522E+02 0.739E+02   0.903E+02 0.585E+02 -.870E+02   -.111E+02 -.511E+01 0.107E+02
   -.757E+02 -.454E+02 0.739E+02   0.897E+02 0.518E+02 -.876E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.720E+02   0.873E+02 0.515E+02 -.852E+02   -.112E+02 -.541E+01 0.107E+02
   -.741E+02 -.510E+02 0.777E+02   0.882E+02 0.582E+02 -.910E+02   -.115E+02 -.586E+01 0.108E+02
   0.777E+02 0.456E+02 -.726E+02   -.918E+02 -.523E+02 0.862E+02   0.114E+02 0.543E+01 -.110E+02
   0.887E+02 0.486E+02 -.768E+02   -.102E+03 -.556E+02 0.890E+02   0.111E+02 0.564E+01 -.987E+01
   0.734E+02 0.510E+02 -.727E+02   -.874E+02 -.576E+02 0.861E+02   0.113E+02 0.537E+01 -.109E+02
   0.729E+02 0.492E+02 -.742E+02   -.867E+02 -.561E+02 0.876E+02   0.112E+02 0.552E+01 -.108E+02
   0.723E+02 0.464E+02 -.752E+02   -.859E+02 -.534E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.619E+02 0.455E+02 -.810E+02   -.762E+02 -.520E+02 0.950E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.744E+02   -.872E+02 -.541E+02 0.879E+02   0.112E+02 0.516E+01 -.109E+02
   0.742E+02 0.457E+02 -.768E+02   -.881E+02 -.522E+02 0.904E+02   0.112E+02 0.531E+01 -.110E+02
   -.302E+02 -.208E+02 -.146E+02   0.305E+02 0.201E+02 0.152E+02   -.132E+00 0.698E+00 -.343E+00
 -----------------------------------------------------------------------------------------------
   0.250E+00 -.172E+01 0.148E+01   -.462E-13 -.114E-12 -.160E-13   0.271E+00 0.112E+01 -.103E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59963      2.71425      4.97870         0.003186      0.028985     -0.004850
      1.61031     -1.00050     11.88336        -0.003430      0.000647      0.004001
      1.84978     10.11821      4.95444         0.021169     -0.017423     -0.001939
     -0.21530      6.48905     11.87301        -0.025119     -0.010443      0.003040
     10.92745      2.64900      4.98809        -0.000149      0.000816      0.004481
      8.94945     -0.97002     11.85479         0.003876      0.017329     -0.006563
      9.10573     10.13239      4.98932        -0.016122     -0.010530      0.004126
      7.19284      6.47021     11.83977         0.033123     -0.020433      0.003527
     -0.06547      1.22972      1.91550        -0.002287     -0.003932      0.013025
     -2.03759     -2.43496      8.79672        -0.000216      0.002406      0.000918
     -1.87028      8.70788      1.87704         0.002817     -0.008176     -0.001205
     -3.84898      5.08612      8.78007         0.002479     -0.002462     -0.006062
      7.27129      1.22712      1.91833         0.004718      0.001327      0.004386
      5.29499     -2.40818      8.81554         0.002688      0.002760      0.013039
      5.46930      8.73451      1.89249         0.001177     -0.002524     -0.002487
      3.48069      5.03147      8.76689         0.005675     -0.026209     -0.002694
      1.85414     -5.25294     12.34166        -0.005581     -0.002609      0.002950
      2.03421      5.94930      5.46994        -0.001322      0.003071      0.000459
      0.05528      2.29441     12.33867         0.001594     -0.001302      0.001046
     11.18805     -1.59463      5.45779        -0.000651      0.000277      0.000834
      9.20396     -5.19950     12.34884         0.000770      0.002100     -0.003549
      9.36186      5.93501      5.46133         0.002173      0.001439      0.000960
      7.38083      2.28236     12.34217        -0.001726      0.001431      0.000705
     -0.29728      5.45147      1.41840        -0.000931     -0.000936     -0.001669
     -2.27956      1.81271      8.29843         0.000475     -0.000642      0.000879
     -2.12528     12.95829      1.38810        -0.002653     -0.001048     -0.001826
     -4.09171      9.30003      8.30063         0.000212      0.002542      0.000021
      7.02025      5.44426      1.42729         0.002507     -0.000326      0.001143
      5.04282      1.78468      8.30380         0.000383     -0.002751     -0.004549
      5.22637     12.96445      1.41908        -0.003760      0.000947     -0.001580
      3.23762      9.35857      8.26605         0.005293      0.005734      0.003461
      3.82945      5.40264      1.17000        -0.004826     -0.003552      0.010424
      1.84114      1.76438      8.06266        -0.000511     -0.004046     -0.003923
      2.03076     12.90040      1.17056        -0.005067     -0.001540      0.003355
      0.03007      9.28688      8.03735         0.006139     -0.000800      0.005767
     11.15837      5.39660      1.17046         0.009479      0.001488     -0.005544
      9.18532      1.74656      8.06237         0.002712     -0.000418     -0.002737
      9.34605     12.91556      1.16405         0.003093     -0.003051     -0.006083
      7.36891      9.24398      8.06004        -0.001216      0.003559      0.001742
     -0.28693     -1.50835      5.71875         0.002440      0.006697      0.000881
     -2.26902     -5.16907     12.56591        -0.000678     -0.008186     -0.000804
     -2.09633      5.98733      5.70475         0.007649      0.007251     -0.000677
     -4.07417      2.33790     12.58285        -0.000938     -0.001794      0.004606
      7.11588     -1.53077      5.71405        -0.004676      0.006823      0.000400
      5.03360     -5.17125     12.60133        -0.003143     -0.005044      0.001953
      5.22847      5.98525      5.71320        -0.003066     -0.001318      0.000031
      3.24868      2.33927     12.58286         0.002575      0.004095      0.000160
      3.77335      2.43123      1.05496        -0.001107     -0.009973      0.006830
      1.74623     -1.22113      8.03052         0.003574     -0.004647     -0.007296
      1.97545      9.92595      1.07401        -0.003803     -0.000628      0.003918
     -0.01807      6.29858      7.95608         0.016387      0.001524     -0.007976
     11.09674      2.40138      1.08288         0.006296      0.000142     -0.007348
      9.16984     -1.23236      7.96624         0.000805      0.002567     -0.001455
      9.30218      9.92677      1.07465         0.005635      0.004092     -0.003395
      7.31466      6.26815      7.95618        -0.000353      0.007346      0.000141
     -0.23108      1.46846      5.80846         0.004457      0.005845     -0.005963
     -2.22365     -2.18706     12.67768        -0.007356     -0.004239      0.005038
     -2.05174      8.96601      5.80410         0.003671      0.005891      0.006434
     -4.02380      5.31550     12.67844        -0.007488     -0.000256      0.005935
      7.08949      1.45175      5.81614         0.002089     -0.002875     -0.004008
      5.09919     -2.19408     12.69115         0.002595      0.000485     -0.001257
      5.29505      8.96924      5.79835        -0.016461     -0.000931      0.011083
      3.29406      5.31667     12.68350        -0.005640      0.006142     -0.001656
      3.62288     -0.19403      2.67140        -0.003475     -0.004991      0.001517
      1.63289     -3.85258      9.63432        -0.008875     -0.001309     -0.002416
      1.83213      7.31937      2.74332        -0.005657     -0.001901      0.003358
     -0.15222      3.69304      9.62377         0.002710     -0.002174     -0.003286
     10.95666     -0.20609      2.74614        -0.002615     -0.000812     -0.003285
      8.98260     -3.84449      9.60630        -0.002677      0.003727      0.000291
      9.15645      7.31538      2.74361         0.003839      0.002351      0.003270
      7.17371      3.65761      9.62550         0.001120      0.003154     -0.001903
     -0.09181      4.07335      4.13701         0.001224      0.006422     -0.004419
     -2.07544      0.42389     11.01178        -0.002155     -0.002674     -0.003515
     -1.95508     11.56475      4.10738         0.008130      0.005113      0.002130
     -3.87911      7.92556     11.01332         0.002019     -0.001462     -0.004582
      7.22628      4.06257      4.14496         0.004258     -0.005864      0.002914
      5.24782      0.41314     11.02181        -0.004409      0.003038      0.003675
      5.48262     11.57369      4.12483        -0.008673     -0.000763     -0.002998
      3.40332      7.93121     11.02759        -0.003501      0.005759      0.002230
     -1.79881     -1.97733      5.84278        -0.007153      0.000837      0.000946
     -3.79744     -5.62162     12.70179         0.004266      0.003853     -0.002053
     -3.62125      5.54432      5.84219         0.000206      0.005359      0.000002
     -5.60091      1.89652     12.72040         0.001514     -0.000657     -0.002651
      5.59868     -2.02489      5.87181         0.004395      0.006092      0.003887
      3.51968     -5.63932     12.73068        -0.005665      0.005682      0.008236
      3.69973      5.54768      5.85495         0.005789     -0.000871     -0.002520
      1.72252      1.90049     12.71904        -0.001303     -0.001151      0.001012
      5.35593      5.84135      1.03543        -0.000878     -0.002767      0.002495
      3.37467      2.17763      7.92563         0.005321      0.002763     -0.000075
      3.55458     13.34624      1.04553        -0.001862     -0.000068     -0.001853
      1.56640      9.70794      7.90759         0.002017      0.001670      0.008572
     12.68468      5.83884      1.03466        -0.005680      0.002328     -0.003225
     10.70467      2.20698      7.91214        -0.003715     -0.000674      0.000375
     10.86908     13.36686      1.01296        -0.003607     -0.001936     -0.005537
      8.89198      9.69157      7.92651        -0.003866     -0.000747     -0.000641
      3.89050      1.36687      2.28441        -0.003253      0.004257      0.003306
      1.83669     -2.26231      9.26358        -0.001997     -0.003364      0.005983
      2.09908      8.88470      2.31447         0.001713     -0.001203     -0.003672
      0.10157      5.26545      9.20518         0.001236     -0.006724      0.001071
     11.22442      1.36184      2.31947        -0.002471     -0.001385      0.001934
      9.27937     -2.28612      9.20052         0.006982      0.007539     -0.000532
      9.41958      8.88253      2.31360         0.001511     -0.002325     -0.000116
      7.44089      5.22153      9.19185        -0.001328     -0.005006      0.001524
     -0.34644      2.50560      4.56479        -0.002595      0.004091      0.004233
     -2.34290     -1.14215     11.44114         0.004091     -0.000524      0.001249
     -2.19076     10.01456      4.55944         0.007515      0.004942      0.001942
     -4.16088      6.36595     11.44871         0.004015     -0.004733     -0.006656
      6.96452      2.49606      4.57848         0.002627      0.005052     -0.003478
      4.97476     -1.15124     11.45298        -0.002480      0.000933     -0.000094
      5.18852     10.01520      4.56068        -0.001401      0.000462     -0.004249
      3.18188      6.37429     11.43868        -0.004556     -0.002248      0.003557
      5.03694      2.33766      0.10673        -0.006744     -0.007998      0.004751
      3.05270     -1.33609      7.11608        -0.005244     -0.008328      0.004018
      3.23511      9.86130      0.11256         0.003489     -0.001304     -0.005940
      1.25021      6.22304      7.00304        -0.001042      0.000890      0.007991
     12.34773      2.28863      0.10096        -0.010880     -0.006158      0.003612
     10.41832     -1.33034      6.99603        -0.002719      0.005773      0.001481
     10.56374      9.84490      0.11598        -0.000295      0.000075      0.001615
      8.56950      6.20036      6.98972         0.000277     -0.000036     -0.000998
     -1.48944      1.54542      6.76871        -0.000186      0.002971      0.003750
     -3.48318     -2.11769     13.64201         0.006136     -0.006245     -0.010735
     -3.30738      9.04537      6.76586         0.004111      0.009630      0.000121
     -5.28856      5.38508     13.63526         0.006412     -0.001903     -0.012244
      5.82024      1.51174      6.76789        -0.001059     -0.001106      0.000610
      3.84611     -2.12594     13.65884        -0.002541      0.001598      0.000691
      4.02612      9.06437      6.75259         0.010153     -0.003393     -0.008810
      2.03185      5.41557     13.63416        -0.002119     -0.001745     -0.002373
      4.85761     -1.08397      2.12147        -0.007246     -0.001201     -0.004850
      2.87902     -4.67259      8.96871        -0.000976     -0.000895      0.007514
      3.05706      6.44666      2.11830         0.010109     -0.012052     -0.000322
      1.08572      2.84112      8.98712         0.001287     -0.001900      0.005895
     12.18288     -1.07396      2.11467        -0.000964      0.001687      0.003261
     10.19339     -4.74851      9.01006         0.001334     -0.002040     -0.007332
     10.38367      6.43966      2.11837        -0.001748     -0.000677      0.001460
      8.40257      2.78025      9.01370         0.003030      0.001927      0.001527
     -1.32404      4.93938      4.75883         0.000481      0.013438     -0.004913
     -3.30662      1.28998     11.63571         0.000628     -0.004789     -0.001437
     -3.09794     12.48785      4.77321        -0.002004      0.005971     -0.004722
     -5.10174      8.81574     11.62506        -0.005311     -0.001882      0.005895
      5.99447      4.93062      4.76994        -0.000320     -0.000259     -0.001224
      4.02207      1.29356     11.63661         0.003828     -0.000536     -0.006447
      4.28194     12.47768      4.75374        -0.001924     -0.006673     -0.000059
      2.21023      8.81306     11.64965        -0.009427      0.001987      0.005608
      3.69006     -0.20544      4.29662        -0.004771     -0.003075     -0.002292
      1.73856     -3.92506     11.22580        -0.006390      0.000103      0.007397
      1.92010      7.27836      4.34282        -0.000036      0.002743     -0.000190
     -0.06141      3.63323     11.22119        -0.000245     -0.000768      0.002591
     11.04571     -0.25974      4.34243        -0.004047     -0.000368      0.001180
      9.03419     -3.90908     11.20854        -0.001486      0.002225     -0.002239
      9.24517      7.27007      4.34162        -0.000266      0.000499     -0.001766
      7.25176      3.61854     11.22464        -0.000617      0.000761      0.000368
     -0.17424      4.11592      2.53760         0.001174      0.000293      0.000913
     -2.15680      0.47509      9.41381        -0.000634     -0.002575      0.004703
     -2.02105     11.63057      2.51968        -0.005828     -0.000155     -0.008485
     -3.95832      7.96499      9.41579        -0.001368      0.000010     -0.001767
      7.13484      4.10746      2.54657         0.001601     -0.000061     -0.002121
      5.16610      0.45111      9.42254        -0.000351     -0.000853     -0.005098
      5.38261     11.62528      2.52850        -0.005587     -0.002499      0.003779
      3.39756      8.03179      9.42880         0.009104      0.008735      0.001732
      3.66945      3.89173      1.75485         0.000962     -0.001305      0.005796
      1.65277      0.26502      8.67170         0.003599      0.000911     -0.005381
      1.86039     11.39901      1.76353        -0.001202     -0.003281     -0.002951
     -0.13407      7.78128      8.62551         0.003838      0.000509      0.006879
     11.01287      3.87980      1.74513         0.004763      0.000425     -0.004882
      9.06173      0.23553      8.65233        -0.002627      0.003424      0.001600
      9.19898     11.40711      1.74643        -0.001223     -0.000232     -0.001947
      7.20290      7.73853      8.64944        -0.002091     -0.002066     -0.002333
     -0.12085     -0.00746      5.12628        -0.003722      0.001613      0.002456
     -2.12422     -3.65977     11.98513         0.005105      0.001755     -0.000011
     -1.93534      7.49851      5.11898         0.002351      0.005285      0.001631
     -3.90854      3.84576     11.99645         0.001464     -0.004940     -0.002286
      7.20334     -0.02143      5.12659         0.005948     -0.001041     -0.000826
      5.20290     -3.67208     12.00816        -0.003190      0.003972      0.001176
      5.38788      7.49320      5.12625         0.003248     -0.003887     -0.002842
      3.40394      3.85168     11.99489        -0.001876      0.000374     -0.001023
      1.31249      4.54253      4.73298         0.000271      0.002159     -0.000452
     -0.66955      0.88857     11.60494         0.002329      0.001118      0.003274
     -0.49727     11.99281      4.68328        -0.002898      0.004793     -0.012173
     -2.47028      8.37556     11.61204        -0.000521     -0.001478     -0.001625
      8.63532      4.52812      4.72880         0.001454      0.000856      0.000206
      6.65790      0.87329     11.60892        -0.000439      0.002132     -0.001930
      6.89516     12.02030      4.71616        -0.002196      0.000747      0.000418
      4.84139      8.41208     11.59103        -0.003447      0.000763      0.008317
      2.21264     -0.67496      2.12503        -0.006854     -0.002153     -0.003217
      0.23571     -4.33258      9.03640         0.003100      0.004689      0.003584
      0.42214      6.85733      2.15706         0.004189      0.000161     -0.000732
     -1.55500      3.22034      9.03148         0.002334     -0.000293      0.002683
      9.54767     -0.66275      2.15318         0.000307     -0.000827     -0.000566
      7.56633     -4.28783      9.01519         0.004710      0.015084     -0.005991
      7.74702      6.85077      2.15908        -0.001127     -0.001894     -0.000673
      5.76645      3.19431      9.03197         0.000492     -0.003057     -0.002344
      1.17096      1.76688      6.57802         0.001459      0.005243      0.001393
     -0.82392     -1.88553     13.44886         0.000455     -0.003772      0.007061
     -0.64982      9.30917      6.55524         0.004824      0.000846      0.005370
     -2.62964      5.63469     13.45515         0.000607     -0.004375     -0.003724
      8.48549      1.75430      6.59013         0.000261      0.004098      0.002446
      6.50474     -1.89066     13.45058        -0.003259      0.001021     -0.005781
      6.68506      9.27190      6.58251         0.003112     -0.000840     -0.002468
      4.69055      5.64743     13.44249        -0.004742      0.002231     -0.001339
      2.37481      2.11420      0.29059        -0.004869     -0.001323     -0.000600
      0.39147     -1.53373      7.19815        -0.002763     -0.000962     -0.001723
      0.57602      9.61836      0.30566        -0.001049     -0.002950     -0.003286
     -1.40970      5.97555      7.18217         0.002056      0.002064     -0.003684
      9.69985      2.09307      0.31205        -0.006567      0.000366      0.004388
      7.77493     -1.54165      7.19606         0.002500      0.002194      0.002883
      7.90248      9.62595      0.30261        -0.000715     -0.002661     -0.004307
      5.91068      5.96346      7.19273        -0.000578     -0.002278     -0.003257
      3.85267     -1.58023      5.49149        -0.000847     -0.000872     -0.001856
 -----------------------------------------------------------------------------------
    total drift:                                0.024291      0.018171     -0.014706


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18880444 eV

  energy  without entropy=    -2095.16059496  energy(sigma->0) =    -2095.17469970

 d Force = 0.3909429E-03[ 0.313E-03, 0.469E-03]  d Energy = 0.3953760E-03-0.443E-05
 d Force = 0.3980046E-01[ 0.390E-01, 0.406E-01]  d Ewald  = 0.3980052E-01-0.605E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9383: real time      2.9497


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.751E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6633
 eigenvalue spectrum of G is  4.7169  0.2049  0.0681


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0922
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7347: real time      0.7385
    POTLOK:  cpu time      2.9469: real time      2.9599
    EDDIAG:  cpu time     83.1807: real time     83.6146
    CHARGE:  cpu time      0.2565: real time      0.2577
 writing wavefunctions
     LOOP+:  cpu time   1762.4259: real time   1779.1471


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2437
    SETDIJ:  cpu time      2.6912: real time      2.7050
    TRIAL :  cpu time     85.6895: real time     86.1437
    CORREC:  cpu time     86.6196: real time     87.0985
    CHARGE:  cpu time      0.2572: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    175.5148: real time    176.4647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2923341E-02  (-0.2581717E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851373 magnetization       3.5731879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27112.99065150
  -exchange      EXHF   =      4799.97114882
  -V(xc)+E(xc)   XCENC  =      1967.00703609
  PAW double counting   =    318900.09743155  -318022.57826203
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24761281
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18588015 eV

  energy without entropy =    -2095.15767067  energy(sigma->0) =    -2095.17177541
  exchange ACFDT corr.  =        -0.61825563  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6923: real time      2.7026
    TRIAL :  cpu time     85.5869: real time     86.0326
    CORREC:  cpu time     86.5160: real time     86.9753
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.3085: real time    176.2278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586626E-02  (-0.5279745E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851280 magnetization       3.5731666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.00147913
  -exchange      EXHF   =      4799.96957547
  -V(xc)+E(xc)   XCENC  =      1967.00650207
  PAW double counting   =    318899.67173529  -318022.15401281
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23581741
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18846678 eV

  energy without entropy =    -2095.16025730  energy(sigma->0) =    -2095.17436204
  exchange ACFDT corr.  =        -0.61837712  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2453
    SETDIJ:  cpu time      2.6921: real time      2.7026
    TRIAL :  cpu time     85.6802: real time     86.1598
    CORREC:  cpu time     86.6823: real time     87.1267
    CHARGE:  cpu time      0.2574: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.5577: real time    176.5077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5280371E-03  (-0.8023522E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9851928 magnetization       3.5731495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.00735690
  -exchange      EXHF   =      4799.97005765
  -V(xc)+E(xc)   XCENC  =      1967.00664676
  PAW double counting   =    318901.28715559  -318023.76835609
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23217156
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18899481 eV

  energy without entropy =    -2095.16078533  energy(sigma->0) =    -2095.17489007
  exchange ACFDT corr.  =        -0.61831859  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      2.6883: real time      2.6990
    TRIAL :  cpu time     85.6409: real time     86.0830
    CORREC:  cpu time     87.8224: real time     88.2899
    CHARGE:  cpu time      0.2647: real time      0.2665
    --------------------------------------------
      LOOP:  cpu time    176.6622: real time    177.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8022691E-04  (-0.1980562E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852007 magnetization       3.5731351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.00837741
  -exchange      EXHF   =      4799.97025504
  -V(xc)+E(xc)   XCENC  =      1967.00672787
  PAW double counting   =    318901.49824432  -318023.97973859
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23121601
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18907504 eV

  energy without entropy =    -2095.16086556  energy(sigma->0) =    -2095.17497030
  exchange ACFDT corr.  =        -0.61828095  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      4.7511: real time      4.7721
    SETDIJ:  cpu time      3.1256: real time      3.1917
    TRIAL :  cpu time    100.4606: real time    102.8371
    CORREC:  cpu time     86.6160: real time     87.0629
    CHARGE:  cpu time      0.2584: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    195.2233: real time    198.1376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1980273E-04  (-0.5131528E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852048 magnetization       3.5731280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.01051358
  -exchange      EXHF   =      4799.97037107
  -V(xc)+E(xc)   XCENC  =      1967.00677650
  PAW double counting   =    318901.50382188  -318023.98523131
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22934915
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18909484 eV

  energy without entropy =    -2095.16088536  energy(sigma->0) =    -2095.17499010
  exchange ACFDT corr.  =        -0.61826264  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2453
    SETDIJ:  cpu time      2.6866: real time      2.6968
    TRIAL :  cpu time     85.7335: real time     86.1741
    CORREC:  cpu time     86.5295: real time     86.9801
    CHARGE:  cpu time      0.2579: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.4527: real time    176.3592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5122948E-05  (-0.1761293E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852089 magnetization       3.5731249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.01031489
  -exchange      EXHF   =      4799.97030284
  -V(xc)+E(xc)   XCENC  =      1967.00674704
  PAW double counting   =    318901.53766135  -318024.01899808
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22952797
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18909997 eV

  energy without entropy =    -2095.16089049  energy(sigma->0) =    -2095.17499523
  exchange ACFDT corr.  =        -0.61824838  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2471
    SETDIJ:  cpu time      2.6944: real time      2.7045
    TRIAL :  cpu time     94.0338: real time     94.5299
    CORREC:  cpu time     86.4090: real time     86.8562
    CHARGE:  cpu time      0.2555: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    183.6395: real time    184.6079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1756845E-05  (-0.7094477E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852090 magnetization       3.5731219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.01020455
  -exchange      EXHF   =      4799.97022885
  -V(xc)+E(xc)   XCENC  =      1967.00671959
  PAW double counting   =    318901.56604293  -318024.04739546
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22952283
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18910172 eV

  energy without entropy =    -2095.16089224  energy(sigma->0) =    -2095.17499698
  exchange ACFDT corr.  =        -0.61823569  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6855: real time      2.6967
    TRIAL :  cpu time     96.7295: real time     98.4717
    CORREC:  cpu time     87.5383: real time     88.0022
    EDDIAG:  cpu time     83.3353: real time     83.7730
    CHARGE:  cpu time      0.3141: real time      0.3157
    --------------------------------------------
      LOOP:  cpu time    270.8587: real time    273.5196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7087483E-06  (-0.3595110E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852083 magnetization       3.5731185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.19447987
  -Hartree energ DENC   =    -27113.01054553
  -exchange      EXHF   =      4799.97018099
  -V(xc)+E(xc)   XCENC  =      1967.00671321
  PAW double counting   =    318901.59062374  -318024.07196340
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22916482
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18910243 eV

  energy without entropy =    -2095.16089295  energy(sigma->0) =    -2095.17499769
  exchange ACFDT corr.  =        -0.61822627  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9004


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2724       2  -5.0958       3  -5.2819       4  -5.1701       5  -5.1266
       6  -5.1741       7  -5.1365       8  -5.2751       9  -5.2540      10  -5.1531
      11  -5.1699      12  -5.0922      13  -5.1969      14  -5.2159      15  -5.1104
      16  -5.2698      17 -70.7240      18 -70.7494      19 -70.6972      20 -70.7314
      21 -71.2084      22 -70.6904      23 -70.7035      24 -70.7342      25 -70.6903
      26 -70.8860      27 -70.7351      28 -70.7010      29 -70.7369      30 -70.7815
      31 -71.0821      32 -81.9793      33 -82.0287      34 -82.0831      35 -82.0984
      36 -82.0044      37 -81.9656      38 -82.0303      39 -82.0180      40 -82.0980
      41 -82.0823      42 -81.9708      43 -81.9468      44 -82.0706      45 -82.1566
      46 -81.9876      47 -81.9809      48 -82.0605      49 -82.1372      50 -81.9662
      51 -81.9918      52 -82.1436      53 -81.9959      54 -81.9568      55 -81.9603
      56 -81.9812      57 -81.9787      58 -82.0912      59 -82.0078      60 -81.9995
      61 -81.9865      62 -82.0417      63 -82.1298      64 -82.0245      65 -81.6589
      66 -81.6282      67 -81.6182      68 -81.6597      69 -81.8251      70 -81.6049
      71 -81.6169      72 -81.6288      73 -81.5734      74 -82.0650      75 -81.6527
      76 -81.6146      77 -81.6225      78 -81.6630      79 -82.2893      80 -63.4583
      81 -63.6331      82 -63.3750      83 -63.3859      84 -63.8242      85 -63.5205
      86 -63.4304      87 -63.3795      88 -63.3922      89 -63.4456      90 -63.4783
      91 -63.6077      92 -63.4213      93 -63.3757      94 -63.4986      95 -63.4259
      96 -64.5139      97 -64.3317      98 -64.2401      99 -64.2346     100 -64.3130
     101 -64.3622     102 -64.2148     103 -64.2321     104 -64.2420     105 -64.2080
     106 -64.5657     107 -64.2657     108 -64.2392     109 -64.2459     110 -64.2910
     111 -64.6685     112 -63.3827     113 -63.8738     114 -63.2968     115 -63.3470
     116 -63.7246     117 -63.3459     118 -63.2924     119 -63.2943     120 -63.3056
     121 -63.3314     122 -63.3787     123 -63.4066     124 -63.3491     125 -63.3062
     126 -63.4840     127 -63.4092     128 -64.3896     129 -64.2021     130 -64.1213
     131 -64.1468     132 -64.1614     133 -64.2394     134 -64.1206     135 -64.1038
     136 -64.1104     137 -64.0777     138 -64.4362     139 -64.1848     140 -64.1236
     141 -64.1159     142 -64.2088     143 -64.5741     144 -64.3025     145 -63.1038
     146 -63.1126     147 -63.0799     148 -63.1149     149 -63.4564     150 -63.0596
     151 -63.0879     152 -63.1055     153 -63.0422     154 -63.4095     155 -63.1036
     156 -63.0747     157 -63.0998     158 -63.1287     159 -64.1100     160 -64.1787
     161 -64.2636     162 -64.1777     163 -64.1797     164 -64.2237     165 -64.1449
     166 -64.1412     167 -64.1531     168 -64.2010     169 -64.1727     170 -64.1623
     171 -64.1218     172 -64.2154     173 -64.2211     174 -64.1531     175 -64.1987
     176 -63.0996     177 -63.0329     178 -64.3653     179 -63.1219     180 -63.0574
     181 -63.0734     182 -63.1144     183 -64.5893     184 -63.3994     185 -63.1092
     186 -63.0872     187 -63.0551     188 -63.1175     189 -63.3558     190 -63.0474
     191 -63.0923     192 -64.2417     193 -64.2111     194 -64.3108     195 -64.2874
     196 -64.2171     197 -64.2160     198 -64.2594     199 -64.3131     200 -64.3030
     201 -64.3777     202 -64.1898     203 -64.2002     204 -64.3753     205 -64.2838
     206 -64.1932     207 -64.2078     208 -42.7125



 E-fermi :  -1.2702     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2450401621

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8204      1.00000
      2     -23.7540      1.00000
      3     -23.7163      1.00000
      4     -23.6950      1.00000
      5     -23.5960      1.00000
      6     -23.5864      1.00000
      7     -23.5530      1.00000
      8     -23.5488      1.00000
      9     -23.4695      1.00000
     10     -23.3771      1.00000
     11     -23.3376      1.00000
     12     -23.2862      1.00000
     13     -23.2725      1.00000
     14     -23.2550      1.00000
     15     -23.2441      1.00000
     16     -23.2235      1.00000
     17     -23.0491      1.00000
     18     -23.0283      1.00000
     19     -23.0155      1.00000
     20     -22.9957      1.00000
     21     -22.9905      1.00000
     22     -22.9814      1.00000
     23     -22.9632      1.00000
     24     -22.9563      1.00000
     25     -22.9521      1.00000
     26     -22.9442      1.00000
     27     -22.9291      1.00000
     28     -22.9249      1.00000
     29     -22.7034      1.00000
     30     -22.6210      1.00000
     31     -22.5766      1.00000
     32     -22.5474      1.00000
     33     -22.4492      1.00000
     34     -22.4001      1.00000
     35     -22.3714      1.00000
     36     -22.3440      1.00000
     37     -22.3383      1.00000
     38     -22.3369      1.00000
     39     -22.3162      1.00000
     40     -22.3102      1.00000
     41     -22.2968      1.00000
     42     -22.2882      1.00000
     43     -22.2730      1.00000
     44     -22.2585      1.00000
     45     -22.1419      1.00000
     46     -21.9772      1.00000
     47     -21.9408      1.00000
     48     -21.9048      1.00000
     49     -21.8629      1.00000
     50     -21.8558      1.00000
     51     -21.8555      1.00000
     52     -21.8359      1.00000
     53     -21.8216      1.00000
     54     -21.8171      1.00000
     55     -21.8165      1.00000
     56     -21.8150      1.00000
     57     -21.8089      1.00000
     58     -21.7974      1.00000
     59     -21.7945      1.00000
     60     -21.7888      1.00000
     61     -21.7876      1.00000
     62     -21.7745      1.00000
     63     -21.7632      1.00000
     64     -21.7548      1.00000
     65     -21.7457      1.00000
     66     -21.7428      1.00000
     67     -21.7346      1.00000
     68     -21.6005      1.00000
     69     -21.5833      1.00000
     70     -21.5228      1.00000
     71     -21.4954      1.00000
     72     -21.4812      1.00000
     73     -21.4506      1.00000
     74     -21.4378      1.00000
     75     -21.4103      1.00000
     76     -21.4048      1.00000
     77     -21.3842      1.00000
     78     -21.3738      1.00000
     79     -21.3623      1.00000
     80     -21.3556      1.00000
     81     -21.3241      1.00000
     82     -21.3187      1.00000
     83     -21.2853      1.00000
     84     -21.2847      1.00000
     85     -21.2787      1.00000
     86     -21.2637      1.00000
     87     -21.2394      1.00000
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    680      10.6929      0.00000
    681      10.7071      0.00000
    682      10.7082      0.00000
    683      10.7456      0.00000
    684      10.7565      0.00000
    685      10.8058      0.00000
    686      10.8615      0.00000
    687      10.8803      0.00000
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    690      10.9385      0.00000
    691      10.9425      0.00000
    692      10.9518      0.00000
    693      10.9606      0.00000
    694      10.9997      0.00000
    695      11.0106      0.00000
    696      11.0148      0.00000
    697      11.0245      0.00000
    698      11.0433      0.00000
    699      11.1064      0.00000
    700      11.1749      0.00000
    701      11.1759      0.00000
    702      11.1926      0.00000
    703      11.2037      0.00000
    704      11.2145      0.00000
    705      11.2329      0.00000
    706      11.2593      0.00000
    707      11.2721      0.00000
    708      11.3027      0.00000
    709      11.3445      0.00000
    710      11.3675      0.00000
    711      11.3953      0.00000
    712      11.4101      0.00000
    713      11.4216      0.00000
    714      11.4245      0.00000
    715      11.4659      0.00000
    716      11.4821      0.00000
    717      11.4986      0.00000
    718      11.5121      0.00000
    719      11.5260      0.00000
    720      11.5327      0.00000
    721      11.5462      0.00000
    722      11.5970      0.00000
    723      11.6015      0.00000
    724      11.6224      0.00000
    725      11.6367      0.00000
    726      11.6520      0.00000
    727      11.6660      0.00000
    728      11.6877      0.00000
    729      11.7359      0.00000
    730      11.7473      0.00000
    731      11.8068      0.00000
    732      11.8115      0.00000
    733      11.8373      0.00000
    734      11.8448      0.00000
    735      11.8526      0.00000
    736      11.8535      0.00000
    737      11.8668      0.00000
    738      11.8733      0.00000
    739      11.9069      0.00000
    740      11.9241      0.00000
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    742      11.9498      0.00000
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    746      12.0021      0.00000
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    750      12.0402      0.00000
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    765      12.2557      0.00000
    766      12.2813      0.00000
    767      12.2949      0.00000
    768      12.3815      0.00000
 Fermi energy:        -1.2701816681

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7849      1.00000
      2     -23.7509      1.00000
      3     -23.7179      1.00000
      4     -23.6894      1.00000
      5     -23.5894      1.00000
      6     -23.5848      1.00000
      7     -23.5528      1.00000
      8     -23.5447      1.00000
      9     -23.4187      1.00000
     10     -23.3854      1.00000
     11     -23.3423      1.00000
     12     -23.2831      1.00000
     13     -23.2657      1.00000
     14     -23.2512      1.00000
     15     -23.2404      1.00000
     16     -23.2196      1.00000
     17     -23.0400      1.00000
     18     -23.0213      1.00000
     19     -23.0083      1.00000
     20     -22.9990      1.00000
     21     -22.9920      1.00000
     22     -22.9766      1.00000
     23     -22.9582      1.00000
     24     -22.9547      1.00000
     25     -22.9496      1.00000
     26     -22.9408      1.00000
     27     -22.9261      1.00000
     28     -22.9199      1.00000
     29     -22.6388      1.00000
     30     -22.6164      1.00000
     31     -22.5770      1.00000
     32     -22.5421      1.00000
     33     -22.4316      1.00000
     34     -22.3846      1.00000
     35     -22.3617      1.00000
     36     -22.3408      1.00000
     37     -22.3336      1.00000
     38     -22.3321      1.00000
     39     -22.3120      1.00000
     40     -22.3085      1.00000
     41     -22.2988      1.00000
     42     -22.2862      1.00000
     43     -22.2727      1.00000
     44     -22.2496      1.00000
     45     -21.9685      1.00000
     46     -21.9479      1.00000
     47     -21.9112      1.00000
     48     -21.8642      1.00000
     49     -21.8626      1.00000
     50     -21.8510      1.00000
     51     -21.8402      1.00000
     52     -21.8216      1.00000
     53     -21.8178      1.00000
     54     -21.8164      1.00000
     55     -21.8147      1.00000
     56     -21.8093      1.00000
     57     -21.7970      1.00000
     58     -21.7943      1.00000
     59     -21.7885      1.00000
     60     -21.7873      1.00000
     61     -21.7734      1.00000
     62     -21.7570      1.00000
     63     -21.7457      1.00000
     64     -21.7427      1.00000
     65     -21.7391      1.00000
     66     -21.7347      1.00000
     67     -21.6120      1.00000
     68     -21.5757      1.00000
     69     -21.5424      1.00000
     70     -21.4910      1.00000
     71     -21.4691      1.00000
     72     -21.4462      1.00000
     73     -21.4254      1.00000
     74     -21.4102      1.00000
     75     -21.3818      1.00000
     76     -21.3692      1.00000
     77     -21.3638      1.00000
     78     -21.3275      1.00000
     79     -21.3209      1.00000
     80     -21.2850      1.00000
     81     -21.2814      1.00000
     82     -21.2713      1.00000
     83     -21.2496      1.00000
     84     -21.2272      1.00000
     85     -21.1715      1.00000
     86     -21.1658      1.00000
     87     -21.1441      1.00000
     88     -21.1271      1.00000
     89     -21.0982      1.00000
     90     -21.0764      1.00000
     91     -21.0679      1.00000
     92     -21.0621      1.00000
     93     -21.0447      1.00000
     94     -21.0428      1.00000
     95     -21.0109      1.00000
     96     -21.0001      1.00000
     97     -20.9977      1.00000
     98     -20.9820      1.00000
     99     -20.9769      1.00000
    100     -20.9725      1.00000
    101     -20.9693      1.00000
    102     -20.9598      1.00000
    103     -20.9510      1.00000
    104     -20.9461      1.00000
    105     -20.9163      1.00000
    106     -20.9123      1.00000
    107     -20.9099      1.00000
    108     -20.8969      1.00000
    109     -20.8916      1.00000
    110     -20.8808      1.00000
    111     -20.8754      1.00000
    112     -20.8692      1.00000
    113     -20.8676      1.00000
    114     -20.8349      1.00000
    115     -20.8312      1.00000
    116     -20.8183      1.00000
    117     -20.7319      1.00000
    118     -20.7267      1.00000
    119     -20.6936      1.00000
    120     -20.6807      1.00000
    121     -20.6514      1.00000
    122     -20.6456      1.00000
    123     -20.5436      1.00000
    124     -20.5417      1.00000
    125     -20.5191      1.00000
    126     -20.5092      1.00000
    127     -20.4790      1.00000
    128     -20.4710      1.00000
    129     -13.5598      1.00000
    130     -13.5567      1.00000
    131     -13.5504      1.00000
    132     -13.5423      1.00000
    133     -13.5325      1.00000
    134     -13.5314      1.00000
    135     -13.5234      1.00000
    136     -13.5210      1.00000
    137     -13.5130      1.00000
    138     -13.5015      1.00000
    139     -13.5003      1.00000
    140     -13.4954      1.00000
    141     -13.4887      1.00000
    142     -13.4852      1.00000
    143     -13.4791      1.00000
    144     -13.4760      1.00000
    145     -13.4693      1.00000
    146     -13.4584      1.00000
    147     -13.4575      1.00000
    148     -13.4536      1.00000
    149     -13.4518      1.00000
    150     -13.4480      1.00000
    151     -13.4354      1.00000
    152     -13.4290      1.00000
    153     -13.4268      1.00000
    154     -13.4250      1.00000
    155     -13.4241      1.00000
    156     -13.4175      1.00000
    157     -13.4082      1.00000
    158     -13.4046      1.00000
    159     -13.3975      1.00000
    160     -13.3919      1.00000
    161     -13.3887      1.00000
    162     -13.3849      1.00000
    163     -13.3813      1.00000
    164     -13.3769      1.00000
    165     -13.3741      1.00000
    166     -13.3733      1.00000
    167     -13.3714      1.00000
    168     -13.3673      1.00000
    169     -13.3559      1.00000
    170     -13.3501      1.00000
    171     -13.3459      1.00000
    172     -13.3372      1.00000
    173     -13.3309      1.00000
    174     -13.3165      1.00000
    175     -13.3015      1.00000
    176     -13.2963      1.00000
    177     -11.5701      1.00000
    178     -11.4579      1.00000
    179     -11.3789      1.00000
    180     -11.3418      1.00000
    181     -10.9579      1.00000
    182     -10.9412      1.00000
    183     -10.8301      1.00000
    184     -10.8163      1.00000
    185     -10.8095      1.00000
    186     -10.7732      1.00000
    187     -10.7122      1.00000
    188     -10.6996      1.00000
    189     -10.6557      1.00000
    190     -10.5917      1.00000
    191     -10.5485      1.00000
    192     -10.4916      1.00000
    193     -10.1672      1.00000
    194     -10.1209      1.00000
    195     -10.0961      1.00000
    196     -10.0547      1.00000
    197     -10.0337      1.00000
    198      -9.9954      1.00000
    199      -9.9511      1.00000
    200      -9.9068      1.00000
    201      -9.8357      1.00000
    202      -9.8134      1.00000
    203      -9.7726      1.00000
    204      -9.7668      1.00000
    205      -9.2579      1.00000
    206      -9.0578      1.00000
    207      -8.9911      1.00000
    208      -8.9587      1.00000
    209      -8.9161      1.00000
    210      -8.8863      1.00000
    211      -8.8274      1.00000
    212      -8.8215      1.00000
    213      -8.7949      1.00000
    214      -8.7811      1.00000
    215      -8.7633      1.00000
    216      -8.6653      1.00000
    217      -8.6168      1.00000
    218      -8.4773      1.00000
    219      -8.4166      1.00000
    220      -8.3729      1.00000
    221      -8.2186      1.00000
    222      -8.1891      1.00000
    223      -8.1338      1.00000
    224      -8.0795      1.00000
    225      -8.0389      1.00000
    226      -8.0069      1.00000
    227      -7.9868      1.00000
    228      -7.9695      1.00000
    229      -7.9622      1.00000
    230      -7.9116      1.00000
    231      -7.9021      1.00000
    232      -7.8870      1.00000
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    235      -7.8197      1.00000
    236      -7.8101      1.00000
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    240      -7.7120      1.00000
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    244      -7.5884      1.00000
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    250      -7.4552      1.00000
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    255      -7.3249      1.00000
    256      -7.2671      1.00000
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    260      -6.8467      1.00000
    261      -6.8033      1.00000
    262      -6.7899      1.00000
    263      -6.7790      1.00000
    264      -6.7682      1.00000
    265      -6.7588      1.00000
    266      -6.7395      1.00000
    267      -6.7194      1.00000
    268      -6.6966      1.00000
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    270      -6.6631      1.00000
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    497      -2.8185      1.00000
    498      -2.8059      1.00000
    499      -2.8006      1.00000
    500      -2.7925      1.00000
    501      -2.7633      1.00000
    502      -2.7612      1.00000
    503      -2.7497      1.00000
    504      -2.7418      1.00000
    505      -2.7300      1.00000
    506      -2.7186      1.00000
    507      -2.7144      1.00000
    508      -2.7052      1.00000
    509      -2.6921      1.00000
    510      -2.6671      1.00000
    511      -2.6530      1.00000
    512      -2.6379      1.00000
    513      -2.6287      1.00000
    514      -2.6176      1.00000
    515      -2.6057      1.00000
    516      -2.5817      1.00000
    517      -2.5712      1.00000
    518      -2.5587      1.00000
    519      -2.5443      1.00000
    520      -2.5383      1.00000
    521      -2.5270      1.00000
    522      -2.5229      1.00000
    523      -2.5080      1.00000
    524      -2.5015      1.00000
    525      -2.4881      1.00000
    526      -2.4780      1.00000
    527      -2.4550      1.00000
    528      -2.4464      1.00000
    529      -2.4378      1.00000
    530      -2.4291      1.00000
    531      -2.4226      1.00000
    532      -2.3895      1.00000
    533      -2.3853      1.00000
    534      -2.3730      1.00000
    535      -2.3236      1.00000
    536      -2.3088      1.00000
    537      -2.3022      1.00000
    538      -2.2901      1.00000
    539      -2.2730      1.00000
    540      -2.2362      1.00000
    541      -2.2206      1.00000
    542      -2.2002      1.00000
    543      -2.1819      1.00000
    544      -2.1524      1.00000
    545      -2.1080      1.00000
    546      -2.0848      1.00000
    547      -2.0766      1.00000
    548      -1.9965      1.00000
    549      -1.9850      1.00000
    550      -1.9296      1.00000
    551      -1.9185      1.00000
    552      -1.8997      1.00000
    553      -1.8910      1.00000
    554      -1.8835      1.00000
    555      -1.8726      1.00000
    556      -1.8484      1.00000
    557      -1.8290      1.00000
    558      -1.7785      1.00000
    559      -1.7633      1.00000
    560      -1.2703      0.50000
    561       3.9798      0.00000
    562       4.0333      0.00000
    563       4.4437      0.00000
    564       4.4795      0.00000
    565       4.6109      0.00000
    566       5.8321      0.00000
    567       7.0583      0.00000
    568       7.1407      0.00000
    569       7.1604      0.00000
    570       7.1850      0.00000
    571       7.2158      0.00000
    572       7.2540      0.00000
    573       7.3150      0.00000
    574       7.3931      0.00000
    575       7.4240      0.00000
    576       7.5373      0.00000
    577       7.5561      0.00000
    578       7.5698      0.00000
    579       7.9470      0.00000
    580       8.2898      0.00000
    581       8.3469      0.00000
    582       8.3922      0.00000
    583       8.3991      0.00000
    584       8.4231      0.00000
    585       8.4440      0.00000
    586       8.4654      0.00000
    587       8.5635      0.00000
    588       8.5753      0.00000
    589       8.6046      0.00000
    590       8.6530      0.00000
    591       8.7020      0.00000
    592       8.7851      0.00000
    593       8.8459      0.00000
    594       8.8677      0.00000
    595       8.8826      0.00000
    596       8.9850      0.00000
    597       9.0104      0.00000
    598       9.0819      0.00000
    599       9.1178      0.00000
    600       9.1252      0.00000
    601       9.1716      0.00000
    602       9.2045      0.00000
    603       9.2376      0.00000
    604       9.2489      0.00000
    605       9.2689      0.00000
    606       9.2714      0.00000
    607       9.2901      0.00000
    608       9.2945      0.00000
    609       9.3322      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4010      0.00000
    613       9.4109      0.00000
    614       9.4160      0.00000
    615       9.4180      0.00000
    616       9.4368      0.00000
    617       9.4747      0.00000
    618       9.5003      0.00000
    619       9.5052      0.00000
    620       9.5438      0.00000
    621       9.5854      0.00000
    622       9.6052      0.00000
    623       9.6182      0.00000
    624       9.6415      0.00000
    625       9.6642      0.00000
    626       9.6841      0.00000
    627       9.7037      0.00000
    628       9.7296      0.00000
    629       9.7410      0.00000
    630       9.7592      0.00000
    631       9.7781      0.00000
    632       9.7873      0.00000
    633       9.8015      0.00000
    634       9.8081      0.00000
    635       9.8169      0.00000
    636       9.8228      0.00000
    637       9.8368      0.00000
    638       9.8519      0.00000
    639       9.8730      0.00000
    640       9.8972      0.00000
    641       9.9330      0.00000
    642       9.9404      0.00000
    643       9.9535      0.00000
    644       9.9821      0.00000
    645       9.9935      0.00000
    646      10.0649      0.00000
    647      10.0954      0.00000
    648      10.1050      0.00000
    649      10.1299      0.00000
    650      10.1346      0.00000
    651      10.1827      0.00000
    652      10.2021      0.00000
    653      10.2168      0.00000
    654      10.2399      0.00000
    655      10.2634      0.00000
    656      10.2661      0.00000
    657      10.3192      0.00000
    658      10.3250      0.00000
    659      10.3304      0.00000
    660      10.3390      0.00000
    661      10.3629      0.00000
    662      10.3660      0.00000
    663      10.3877      0.00000
    664      10.3974      0.00000
    665      10.4210      0.00000
    666      10.4330      0.00000
    667      10.5061      0.00000
    668      10.5246      0.00000
    669      10.5406      0.00000
    670      10.5601      0.00000
    671      10.5660      0.00000
    672      10.5712      0.00000
    673      10.5772      0.00000
    674      10.5981      0.00000
    675      10.6125      0.00000
    676      10.6184      0.00000
    677      10.6558      0.00000
    678      10.6773      0.00000
    679      10.6878      0.00000
    680      10.7038      0.00000
    681      10.7131      0.00000
    682      10.7181      0.00000
    683      10.7558      0.00000
    684      10.7700      0.00000
    685      10.8152      0.00000
    686      10.8710      0.00000
    687      10.8953      0.00000
    688      10.8963      0.00000
    689      10.9191      0.00000
    690      10.9436      0.00000
    691      10.9490      0.00000
    692      10.9639      0.00000
    693      10.9697      0.00000
    694      11.0076      0.00000
    695      11.0166      0.00000
    696      11.0314      0.00000
    697      11.0389      0.00000
    698      11.0536      0.00000
    699      11.1302      0.00000
    700      11.1800      0.00000
    701      11.1811      0.00000
    702      11.1987      0.00000
    703      11.2142      0.00000
    704      11.2258      0.00000
    705      11.2404      0.00000
    706      11.2742      0.00000
    707      11.2770      0.00000
    708      11.3140      0.00000
    709      11.3507      0.00000
    710      11.3829      0.00000
    711      11.4053      0.00000
    712      11.4180      0.00000
    713      11.4266      0.00000
    714      11.4312      0.00000
    715      11.4739      0.00000
    716      11.4891      0.00000
    717      11.5118      0.00000
    718      11.5215      0.00000
    719      11.5325      0.00000
    720      11.5393      0.00000
    721      11.5533      0.00000
    722      11.6022      0.00000
    723      11.6070      0.00000
    724      11.6364      0.00000
    725      11.6524      0.00000
    726      11.6599      0.00000
    727      11.6775      0.00000
    728      11.6953      0.00000
    729      11.7536      0.00000
    730      11.7573      0.00000
    731      11.8084      0.00000
    732      11.8192      0.00000
    733      11.8447      0.00000
    734      11.8581      0.00000
    735      11.8602      0.00000
    736      11.8613      0.00000
    737      11.8723      0.00000
    738      11.8777      0.00000
    739      11.9157      0.00000
    740      11.9306      0.00000
    741      11.9413      0.00000
    742      11.9586      0.00000
    743      11.9658      0.00000
    744      11.9726      0.00000
    745      12.0017      0.00000
    746      12.0065      0.00000
    747      12.0188      0.00000
    748      12.0287      0.00000
    749      12.0389      0.00000
    750      12.0438      0.00000
    751      12.0632      0.00000
    752      12.0843      0.00000
    753      12.0931      0.00000
    754      12.1006      0.00000
    755      12.1316      0.00000
    756      12.1407      0.00000
    757      12.1569      0.00000
    758      12.1658      0.00000
    759      12.1751      0.00000
    760      12.2166      0.00000
    761      12.2246      0.00000
    762      12.2294      0.00000
    763      12.2431      0.00000
    764      12.2484      0.00000
    765      12.2759      0.00000
    766      12.2844      0.00000
    767      12.3209      0.00000
    768      12.3874      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.336  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.336  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.323  -0.004  -0.013  -0.001   0.001
 -0.004 -14.308  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.339   0.001  -0.001
-13.323  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.339  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.001   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.752   0.049  -0.147  -0.764  -0.055   0.135  -0.022   0.001   0.012  -0.008   0.028  -0.005   0.007
  0.049   2.586  -0.012  -0.055  -0.610   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.518   0.135   0.008  -0.544   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.764  -0.055   0.135   0.786   0.061  -0.122   0.026   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.610   0.008   0.061   0.645  -0.004   0.081   0.004   0.005  -0.022   0.014   0.000   0.005
  0.135   0.008  -0.544  -0.122  -0.004   0.582  -0.046  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.022  -0.073   0.042   0.026   0.081  -0.046   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.006   0.010  -0.006   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.028   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.727   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.262
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.259
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.519   6.280 873.616



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.128   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.232   0.000   0.238
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.4079: real time    156.3582
    FORNL :  cpu time      0.6981: real time      0.7018
    STRESS:  cpu time      2.1075: real time      2.1183
    FORCOR:  cpu time      0.2151: real time      0.2161
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.73260-13338.66321-14530.46033   331.26363  -222.80822   894.07904
  Hartree  8697.75158  9747.11662  8668.14239   207.86444  -170.20294   710.05195
  E(xc)   -3261.08684 -3257.01596 -3259.94764    -0.99667    -0.05663     0.28441
  Local  -10023.41101-12228.43145 -9957.61394  -534.33720   397.58459 -1600.49833
  n-local  -530.36269  -581.78293  -550.39461    13.05876     0.05334    -3.26181
  augment   651.95139   657.58416   653.57270    -3.83354     0.21854    -0.84404
  Kinetic 19621.49592 19629.75880 19621.29685   -10.68843     7.45123    -1.49088
  Fock    -3082.94537 -3078.51625 -3082.25014     0.36136    -1.33456     0.93348
  -------------------------------------------------------------------------------------
  Total     -49.11923   -52.72983   -40.43433     2.69234    10.90535    -0.74619
  in kB     -25.96643   -27.87514   -21.37523     1.42328     5.76501    -0.39447
  external pressure =      -25.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.341E+01 -.119E+02 0.317E+02   -.378E+01 0.122E+02 -.311E+02   0.274E+00 -.197E+00 -.447E+00
   0.239E+01 -.582E+01 0.204E+02   -.274E+01 0.558E+01 -.199E+02   0.262E+00 0.183E+00 -.373E+00
   -.102E+01 0.859E+01 0.283E+02   0.107E+01 -.935E+01 -.279E+02   -.209E-01 0.553E+00 -.282E+00
   -.212E+01 -.104E+02 0.309E+02   0.163E+01 0.998E+01 -.303E+02   0.336E+00 0.330E+00 -.393E+00
   0.440E+01 -.668E+01 0.313E+02   -.468E+01 0.646E+01 -.307E+02   0.207E+00 0.159E+00 -.455E+00
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   0.500E+00 0.722E+02 0.914E+02   -.726E+00 -.862E+02 -.110E+03   0.176E+00 0.114E+02 0.154E+02
   -.813E+00 0.702E+02 0.875E+02   0.581E+00 -.842E+02 -.107E+03   0.180E+00 0.113E+02 0.155E+02
   0.772E+01 0.789E+02 0.992E+02   -.794E+01 -.925E+02 -.119E+03   0.169E+00 0.110E+02 0.163E+02
   -.263E+01 0.742E+02 0.892E+02   0.258E+01 -.885E+02 -.108E+03   0.330E-01 0.115E+02 0.156E+02
   -.342E+01 0.701E+02 0.899E+02   0.287E+01 -.841E+02 -.109E+03   0.439E+00 0.113E+02 0.155E+02
   -.702E+01 0.662E+02 0.784E+02   0.679E+01 -.803E+02 -.974E+02   0.181E+00 0.114E+02 0.154E+02
   -.320E+01 0.745E+02 0.929E+02   0.302E+01 -.885E+02 -.112E+03   0.133E+00 0.114E+02 0.156E+02
   -.319E+01 0.754E+02 0.884E+02   0.522E+01 -.877E+02 -.108E+03   -.163E+01 0.993E+01 0.161E+02
   0.123E+02 0.704E+01 -.147E+03   -.174E+02 -.740E+01 0.172E+03   0.416E+01 0.276E+00 -.205E+02
   0.209E+02 -.595E+00 -.157E+03   -.264E+02 0.121E+01 0.182E+03   0.447E+01 -.507E+00 -.201E+02
   0.791E+01 0.145E+02 -.139E+03   -.135E+02 -.157E+02 0.164E+03   0.450E+01 0.956E+00 -.203E+02
   0.106E+02 0.119E+02 -.151E+03   -.162E+02 -.129E+02 0.175E+03   0.452E+01 0.806E+00 -.199E+02
   0.892E+01 0.804E+01 -.146E+03   -.134E+02 -.812E+01 0.170E+03   0.363E+01 0.536E-01 -.199E+02
   0.810E+01 0.684E+01 -.149E+03   -.126E+02 -.728E+01 0.174E+03   0.365E+01 0.354E+00 -.204E+02
   0.127E+02 0.980E+01 -.144E+03   -.176E+02 -.108E+02 0.169E+03   0.402E+01 0.771E+00 -.200E+02
   0.144E+02 0.106E+02 -.149E+03   -.198E+02 -.116E+02 0.174E+03   0.433E+01 0.799E+00 -.202E+02
   0.104E+01 -.152E+02 0.151E+03   0.429E+01 0.163E+02 -.176E+03   -.432E+01 -.923E+00 0.203E+02
   -.872E+01 -.878E+01 0.145E+03   0.136E+02 0.101E+02 -.170E+03   -.392E+01 -.105E+01 0.202E+02
   -.119E+02 -.396E+01 0.148E+03   0.173E+02 0.418E+01 -.173E+03   -.437E+01 -.168E+00 0.203E+02
   -.140E+02 -.819E+01 0.150E+03   0.196E+02 0.861E+01 -.175E+03   -.447E+01 -.342E+00 0.203E+02
   -.255E+02 -.199E+02 0.151E+03   0.296E+02 0.213E+02 -.177E+03   -.329E+01 -.115E+01 0.203E+02
   -.133E+02 -.737E+01 0.144E+03   0.186E+02 0.871E+01 -.169E+03   -.430E+01 -.108E+01 0.202E+02
   -.128E+02 -.642E+01 0.147E+03   0.178E+02 0.681E+01 -.172E+03   -.403E+01 -.305E+00 0.202E+02
   -.130E+02 -.113E+02 0.147E+03   0.182E+02 0.113E+02 -.172E+03   -.420E+01 -.115E-01 0.203E+02
   -.103E+03 0.384E+02 -.552E+01   0.123E+03 -.448E+02 0.904E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.895E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.281E+01
   -.669E+02 0.126E+03 0.437E+02   0.878E+02 -.133E+03 -.409E+02   -.169E+02 0.624E+01 -.233E+01
   -.109E+03 0.422E+02 -.536E+01   0.129E+03 -.492E+02 0.897E+01   -.162E+02 0.563E+01 -.291E+01
   -.109E+03 0.414E+02 -.430E+01   0.129E+03 -.479E+02 0.769E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.885E+01   0.127E+03 -.490E+02 0.123E+02   -.163E+02 0.536E+01 -.277E+01
   -.110E+03 0.445E+02 -.480E+01   0.131E+03 -.514E+02 0.822E+01   -.167E+02 0.562E+01 -.276E+01
   -.109E+03 0.441E+02 -.641E+01   0.129E+03 -.500E+02 0.958E+01   -.162E+02 0.476E+01 -.255E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.528E+02 -.246E+02   0.170E+02 -.471E+01 0.244E+01
   0.110E+03 -.356E+02 0.426E+01   -.130E+03 0.418E+02 -.789E+01   0.162E+02 -.505E+01 0.292E+01
   0.108E+03 -.394E+02 0.701E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.264E+01
   0.108E+03 -.430E+02 0.596E+01   -.128E+03 0.493E+02 -.953E+01   0.163E+02 -.517E+01 0.288E+01
   0.105E+03 -.449E+02 0.915E+01   -.126E+03 0.516E+02 -.126E+02   0.163E+02 -.548E+01 0.282E+01
   0.105E+03 -.395E+02 0.116E+01   -.125E+03 0.467E+02 -.425E+01   0.161E+02 -.589E+01 0.248E+01
   0.107E+03 -.410E+02 0.593E+01   -.127E+03 0.476E+02 -.929E+01   0.163E+02 -.534E+01 0.271E+01
   0.104E+03 -.465E+02 0.429E+01   -.124E+03 0.531E+02 -.782E+01   0.161E+02 -.539E+01 0.285E+01
   -.678E+02 -.565E+02 0.743E+02   0.819E+02 0.626E+02 -.880E+02   -.114E+02 -.492E+01 0.111E+02
   -.723E+02 -.473E+02 0.733E+02   0.862E+02 0.537E+02 -.867E+02   -.112E+02 -.518E+01 0.109E+02
   -.727E+02 -.353E+02 0.720E+02   0.866E+02 0.425E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.740E+02 -.486E+02 0.783E+02   0.874E+02 0.556E+02 -.918E+02   -.109E+02 -.573E+01 0.109E+02
   -.765E+02 -.522E+02 0.739E+02   0.902E+02 0.585E+02 -.871E+02   -.111E+02 -.512E+01 0.107E+02
   -.757E+02 -.454E+02 0.739E+02   0.897E+02 0.518E+02 -.876E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.720E+02   0.873E+02 0.514E+02 -.852E+02   -.112E+02 -.541E+01 0.107E+02
   -.741E+02 -.510E+02 0.777E+02   0.882E+02 0.582E+02 -.910E+02   -.115E+02 -.586E+01 0.108E+02
   0.777E+02 0.456E+02 -.726E+02   -.919E+02 -.523E+02 0.862E+02   0.114E+02 0.542E+01 -.110E+02
   0.887E+02 0.486E+02 -.768E+02   -.102E+03 -.556E+02 0.890E+02   0.111E+02 0.564E+01 -.988E+01
   0.734E+02 0.510E+02 -.727E+02   -.874E+02 -.576E+02 0.862E+02   0.113E+02 0.537E+01 -.109E+02
   0.729E+02 0.492E+02 -.742E+02   -.867E+02 -.560E+02 0.876E+02   0.112E+02 0.552E+01 -.108E+02
   0.723E+02 0.463E+02 -.752E+02   -.859E+02 -.533E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.620E+02 0.455E+02 -.809E+02   -.763E+02 -.520E+02 0.950E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.871E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.457E+02 -.769E+02   -.880E+02 -.522E+02 0.905E+02   0.112E+02 0.531E+01 -.110E+02
   -.302E+02 -.207E+02 -.147E+02   0.305E+02 0.200E+02 0.153E+02   -.132E+00 0.698E+00 -.342E+00
 -----------------------------------------------------------------------------------------------
   0.279E+00 -.172E+01 0.150E+01   -.448E-12 -.234E-12 -.101E-11   0.211E+00 0.112E+01 -.106E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59972      2.71504      4.97858         0.003936      0.028574     -0.004820
      1.61022     -1.00048     11.88347        -0.003439      0.000385      0.004401
      1.85035     10.11774      4.95438         0.020848     -0.016595     -0.001689
     -0.21598      6.48876     11.87309        -0.025155     -0.010736      0.002919
     10.92744      2.64902      4.98821        -0.000095      0.000703      0.004493
      8.94955     -0.96955     11.85460         0.003964      0.017364     -0.006948
      9.10529     10.13211      4.98943        -0.016094     -0.010136      0.004403
      7.19374      6.46965     11.83986         0.032852     -0.020291      0.003206
     -0.06553      1.22961      1.91586        -0.002285     -0.004125      0.012460
     -2.03760     -2.43490      8.79675         0.000075      0.002545      0.000909
     -1.87020      8.70766      1.87701         0.002421     -0.007855     -0.000910
     -3.84892      5.08605      8.77990         0.002829     -0.002628     -0.005825
      7.27142      1.22716      1.91845         0.005040      0.001738      0.003681
      5.29507     -2.40810      8.81590         0.002523      0.002948      0.013218
      5.46934      8.73444      1.89243         0.001674     -0.002863     -0.002719
      3.48085      5.03075      8.76681         0.005820     -0.026137     -0.001872
      1.85399     -5.25298     12.34175        -0.005224     -0.001478      0.002891
      2.03420      5.94937      5.46996         0.000279      0.002360      0.001929
      0.05533      2.29438     12.33872         0.001487     -0.001164     -0.002877
     11.18801     -1.59462      5.45780        -0.002230      0.000036      0.000197
      9.20398     -5.19944     12.34876         0.001813      0.001672      0.000392
      9.36191      5.93505      5.46136         0.002238      0.001279     -0.000730
      7.38078      2.28238     12.34219        -0.000420      0.001667     -0.001504
     -0.29729      5.45144      1.41833        -0.000312     -0.000695     -0.004572
     -2.27956      1.81269      8.29845         0.000977     -0.000358      0.003647
     -2.12537     12.95825      1.38805        -0.001280     -0.001957     -0.006808
     -4.09171      9.30010      8.30063        -0.000540      0.003297      0.000317
      7.02028      5.44426      1.42731         0.002252     -0.000621      0.001335
      5.04284      1.78460      8.30370         0.001181     -0.001541     -0.002618
      5.22629     12.96447      1.41904        -0.003669     -0.000516     -0.001048
      3.23778      9.35873      8.26614         0.005018      0.006324      0.001057
      3.82932      5.40249      1.17023         0.008921     -0.004668      0.002299
      1.84119      1.76431      8.06256        -0.000881      0.000774      0.001534
      2.03066     12.90033      1.17065         0.001029     -0.000738     -0.005751
      0.03023      9.28689      8.03752         0.000051     -0.001204      0.008115
     11.15851      5.39662      1.17030        -0.000049      0.002420     -0.003118
      9.18539      1.74646      8.06227        -0.005792      0.015915      0.006435
      9.34605     12.91549      1.16393        -0.001504      0.002499     -0.003875
      7.36878      9.24400      8.06007         0.008203      0.007984     -0.003933
     -0.28686     -1.50827      5.71868        -0.007844      0.003968      0.004717
     -2.26903     -5.16915     12.56587         0.002925     -0.004260      0.000341
     -2.09617      5.98751      5.70473         0.000785      0.007548      0.001771
     -4.07415      2.33785     12.58299        -0.004670     -0.002883     -0.010721
      7.11580     -1.53068      5.71408         0.002267     -0.003183      0.000235
      5.03360     -5.17130     12.60139        -0.015516      0.000495      0.006707
      5.22848      5.98525      5.71319         0.000297     -0.002952     -0.003032
      3.24877      2.33935     12.58287        -0.003767      0.000473     -0.003766
      3.77323      2.43105      1.05516         0.000746     -0.004595     -0.001192
      1.74631     -1.22126      8.03038        -0.004086     -0.004361      0.003047
      1.97537      9.92590      1.07407         0.004247     -0.000924     -0.005995
     -0.01774      6.29860      7.95594        -0.009051     -0.001415      0.013983
     11.09682      2.40134      1.08275        -0.004268      0.001773      0.003011
      9.16980     -1.23227      7.96628         0.004378      0.003804     -0.003687
      9.30224      9.92686      1.07463         0.002371     -0.001636     -0.002496
      7.31460      6.26826      7.95617         0.003952     -0.006836     -0.004604
     -0.23095      1.46861      5.80829        -0.012073      0.002598      0.014891
     -2.22371     -2.18717     12.67776         0.002842     -0.001070     -0.001076
     -2.05164      8.96612      5.80415         0.004282      0.008649      0.008342
     -4.02396      5.31544     12.67851         0.007139     -0.000978     -0.007132
      7.08953      1.45172      5.81608         0.001845     -0.000089     -0.003073
      5.09927     -2.19407     12.69106        -0.009459      0.004964      0.008509
      5.29480      8.96919      5.79849         0.012288     -0.000172     -0.009071
      3.29397      5.31679     12.68344        -0.008304      0.001102      0.001150
      3.62276     -0.19412      2.67146        -0.004924     -0.002920     -0.004139
      1.63271     -3.85258      9.63432         0.004660     -0.002094      0.009810
      1.83207      7.31932      2.74335         0.002806     -0.004211      0.000493
     -0.15214      3.69301      9.62374         0.001004     -0.003785      0.001700
     10.95665     -0.20611      2.74611        -0.003617      0.001272      0.000212
      8.98254     -3.84434      9.60629         0.008073      0.004880     -0.001204
      9.15653      7.31549      2.74372        -0.006659     -0.009326     -0.009973
      7.17375      3.65768      9.62546        -0.001624     -0.001995     -0.001452
     -0.09181      4.07351      4.13692        -0.004955      0.000354      0.003174
     -2.07547      0.42384     11.01176         0.004035     -0.001977      0.000117
     -1.95493     11.56491      4.10737        -0.006917      0.001700     -0.009249
     -3.87909      7.92552     11.01322         0.002098     -0.002140     -0.001807
      7.22635      4.06250      4.14501        -0.000188      0.001423     -0.007139
      5.24777      0.41317     11.02185        -0.002808      0.001843     -0.002219
      5.48246     11.57366      4.12478        -0.003283      0.000039      0.000841
      3.40325      7.93134     11.02764        -0.007353      0.001557      0.004729
     -1.79895     -1.97728      5.84281         0.002076      0.002460      0.000251
     -3.79739     -5.62153     12.70174        -0.001275      0.003166     -0.002193
     -3.62122      5.54447      5.84219         0.005336      0.006458     -0.000379
     -5.60092      1.89651     12.72035         0.001404     -0.001020     -0.001693
      5.59875     -2.02473      5.87192        -0.002573      0.005382      0.003715
      3.51945     -5.63919     12.73090         0.003409      0.004757      0.007649
      3.69978      5.54766      5.85487         0.002286     -0.000701     -0.002277
      1.72248      1.90046     12.71906         0.005885     -0.000110      0.000963
      5.35600      5.84129      1.03550        -0.009392     -0.004551      0.003436
      3.37473      2.17770      7.92562         0.003825      0.002384     -0.000963
      3.55449     13.34623      1.04550        -0.003268      0.000758      0.000243
      1.56644      9.70798      7.90781         0.009080      0.002387      0.008403
     12.68463      5.83894      1.03457         0.001297      0.001757     -0.003754
     10.70464      2.20699      7.91214        -0.001626     -0.000848     -0.000022
     10.86904     13.36681      1.01281        -0.002856     -0.002022     -0.006145
      8.89195      9.69157      7.92650        -0.005293     -0.001671      0.000088
      3.89039      1.36693      2.28451        -0.005202     -0.005841      0.008741
      1.83663     -2.26238      9.26370        -0.001764      0.001443      0.001417
      2.09914      8.88462      2.31440         0.001272     -0.002758     -0.001994
      0.10162      5.26529      9.20518         0.002458     -0.000036     -0.004467
     11.22435      1.36183      2.31949        -0.001835      0.000600     -0.000053
      9.27956     -2.28595      9.20051         0.006355      0.004078      0.001980
      9.41962      8.88245      2.31360         0.002302      0.004583     -0.003470
      7.44086      5.22142      9.19188        -0.001271      0.003705     -0.003108
     -0.34651      2.50571      4.56491        -0.001939      0.010414     -0.001540
     -2.34280     -1.14215     11.44117         0.001881     -0.003759      0.003774
     -2.19056     10.01467      4.55952         0.008262      0.007796      0.000741
     -4.16077      6.36584     11.44854         0.003378     -0.005494     -0.004573
      6.96459      2.49613      4.57841         0.002318     -0.001199      0.000051
      4.97469     -1.15122     11.45299        -0.001552      0.002862     -0.002195
      5.18848     10.01520      4.56059        -0.002550     -0.005004      0.000658
      3.18176      6.37425     11.43876        -0.003990      0.007150     -0.002172
      5.03682      2.33743      0.10680        -0.010498     -0.008205      0.008484
      3.05259     -1.33632      7.11616         0.002635     -0.009753     -0.003505
      3.23519      9.86128      0.11242        -0.005947     -0.000197      0.003917
      1.25023      6.22306      7.00321         0.010452      0.000528     -0.006101
     12.34752      2.28846      0.10098        -0.001353     -0.006987     -0.005545
     10.41830     -1.33018      6.99603        -0.003986      0.006146      0.002356
     10.56378      9.84490      0.11599         0.000062      0.000752      0.002141
      8.56954      6.20037      6.98967        -0.004058      0.000890      0.003508
     -1.48948      1.54550      6.76885         0.010075      0.002176     -0.005861
     -3.48314     -2.11784     13.64183        -0.003146     -0.003879     -0.002329
     -3.30731      9.04564      6.76590         0.005599      0.009399     -0.001094
     -5.28844      5.38505     13.63498        -0.007722     -0.000085      0.001485
      5.82024      1.51171      6.76787         0.001281     -0.002051     -0.002965
      3.84602     -2.12588     13.65888         0.004962      0.001052     -0.005586
      4.02629      9.06430      6.75244        -0.004857     -0.000226      0.007065
      2.03175      5.41552     13.63414        -0.001318     -0.001514     -0.002727
      4.85744     -1.08403      2.12133        -0.009626      0.000878     -0.001619
      2.87902     -4.67265      8.96888        -0.001524     -0.000553      0.007614
      3.05723      6.44642      2.11838        -0.000617     -0.002377      0.008719
      1.08576      2.84106      8.98727         0.006223     -0.007345     -0.000613
     12.18286     -1.07393      2.11474         0.003578     -0.002741     -0.000860
     10.19343     -4.74857      9.00987        -0.008081      0.006503      0.000739
     10.38367      6.43960      2.11838         0.000244     -0.001496      0.000134
      8.40261      2.78036      9.01378         0.008317     -0.004118     -0.003841
     -1.32401      4.93972      4.75869         0.004229      0.009143     -0.006897
     -3.30659      1.28984     11.63566        -0.005318      0.002086      0.004231
     -3.09800     12.48802      4.77310         0.002597      0.003075     -0.007350
     -5.10181      8.81562     11.62515        -0.000792     -0.004675      0.003008
      5.99448      4.93059      4.76990        -0.000790     -0.000179      0.000043
      4.02212      1.29359     11.63647        -0.001063      0.002832     -0.002156
      4.28185     12.47756      4.75378        -0.006177     -0.002806      0.003208
      2.20997      8.81312     11.64979        -0.000834     -0.006088      0.000138
      3.68994     -0.20553      4.29656        -0.003717     -0.001661     -0.000548
      1.73839     -3.92507     11.22598        -0.006256      0.000145     -0.000452
      1.92009      7.27844      4.34284        -0.000419      0.002619      0.000478
     -0.06140      3.63321     11.22122         0.001035     -0.000331     -0.000430
     11.04560     -0.25974      4.34244        -0.003886      0.000078      0.000098
      9.03416     -3.90904     11.20851        -0.000004      0.002400     -0.003808
      9.24516      7.27008      4.34157         0.000706      0.000623      0.003602
      7.25176      3.61856     11.22462        -0.000921      0.000978      0.001330
     -0.17422      4.11595      2.53760         0.001270      0.000605     -0.001669
     -2.15682      0.47502      9.41388        -0.001649      0.000157     -0.000662
     -2.02120     11.63056      2.51948        -0.004448     -0.003427      0.000050
     -3.95835      7.96499      9.41573        -0.001445      0.000723     -0.002695
      7.13488      4.10745      2.54654         0.002275     -0.001285      0.001900
      5.16609      0.45109      9.42243        -0.000065     -0.001238      0.000779
      5.38246     11.62525      2.52856        -0.005702      0.000860     -0.002097
      3.39779      8.03203      9.42886         0.007924      0.008209      0.002254
      3.66947      3.89165      1.75500        -0.001685     -0.006086      0.006454
      1.65285      0.26501      8.67156         0.004162     -0.003147     -0.006675
      1.86035     11.39897      1.76346        -0.002228     -0.006033     -0.000397
     -0.13397      7.78128      8.62568         0.005667     -0.002266      0.004684
     11.01301      3.87983      1.74499         0.005998     -0.001289     -0.005959
      9.06167      0.23564      8.65236        -0.003803     -0.001348      0.001515
      9.19896     11.40712      1.74637        -0.000916     -0.000336     -0.001370
      7.20285      7.73855      8.64938        -0.002758     -0.002293     -0.000397
     -0.12095     -0.00739      5.12634        -0.001866      0.003698      0.000185
     -2.12409     -3.65978     11.98515         0.003081     -0.000714      0.000156
     -1.93528      7.49870      5.11904         0.003120      0.004789      0.000421
     -3.90851      3.84569     11.99640         0.000786     -0.005515     -0.000136
      7.20349     -0.02146      5.12655         0.005673      0.001549     -0.001523
      5.20281     -3.67202     12.00821        -0.001763     -0.000573      0.000124
      5.38795      7.49312      5.12620         0.001192      0.001194     -0.002769
      3.40389      3.85172     11.99487        -0.001164      0.001746     -0.000841
      1.31252      4.54259      4.73297        -0.000376      0.002727     -0.000670
     -0.66953      0.88856     11.60499         0.000001     -0.000084      0.001863
     -0.49731     11.99296      4.68296         0.004754      0.006737     -0.006603
     -2.47028      8.37552     11.61201        -0.001943     -0.002320     -0.002587
      8.63538      4.52814      4.72881         0.001614      0.000527      0.000684
      6.65789      0.87335     11.60888        -0.000475      0.001499     -0.001650
      6.89507     12.02031      4.71615        -0.004581      0.000374     -0.000470
      4.84130      8.41210     11.59126        -0.003010     -0.000259      0.006846
      2.21246     -0.67502      2.12494        -0.003218     -0.000023     -0.001235
      0.23574     -4.33249      9.03648        -0.003848      0.001246      0.000169
      0.42222      6.85730      2.15702         0.001860     -0.001700     -0.001870
     -1.55496      3.22033      9.03154         0.001241     -0.001326      0.001822
      9.54763     -0.66279      2.15315         0.001127     -0.000404     -0.000328
      7.56644     -4.28745      9.01502        -0.000125      0.012186     -0.008488
      7.74700      6.85073      2.15907         0.004552      0.001688      0.002607
      5.76646      3.19423      9.03191         0.002034     -0.002156     -0.001770
      1.17098      1.76702      6.57803         0.001444      0.005190     -0.001861
     -0.82394     -1.88563     13.44903        -0.002170     -0.004331      0.007100
     -0.64965      9.30920      6.55540         0.003479      0.001676      0.002228
     -2.62963      5.63459     13.45506        -0.000150     -0.004671     -0.000590
      8.48548      1.75441      6.59018        -0.001345      0.003154     -0.000698
      6.50469     -1.89062     13.45048         0.000869      0.001610     -0.004029
      6.68515      9.27188      6.58247        -0.003205     -0.002246     -0.005585
      4.69040      5.64749     13.44245        -0.002488      0.002474      0.000379
      2.37470      2.11416      0.29060        -0.002369     -0.002238      0.000893
      0.39142     -1.53375      7.19814        -0.001402     -0.001047     -0.002422
      0.57597      9.61827      0.30557         0.003086     -0.001640      0.005961
     -1.40961      5.97561      7.18211         0.007031      0.003116     -0.001815
      9.69969      2.09308      0.31216        -0.003375      0.000629      0.005008
      7.77497     -1.54159      7.19610         0.000453      0.002175      0.001522
      7.90247      9.62590      0.30252         0.004611      0.001495      0.002170
      5.91068      5.96340      7.19266         0.000050     -0.001808     -0.001096
      3.85265     -1.58026      5.49145         0.000562     -0.001208      0.001084
 -----------------------------------------------------------------------------------
    total drift:                               -0.007846      0.017765     -0.022158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18910243 eV

  energy  without entropy=    -2095.16089295  energy(sigma->0) =    -2095.17499769

 d Force = 0.2943540E-03[ 0.219E-03, 0.370E-03]  d Energy = 0.2979947E-03-0.364E-05
 d Force =-0.4864537E-01[-0.493E-01,-0.480E-01]  d Ewald  =-0.4864544E-01 0.635E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9413: real time      2.9524


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.762E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7595
 eigenvalue spectrum of G is  4.9234  0.2295  0.1256


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.1103
    FEWALD:  cpu time      0.0125: real time      0.0125
    ORTHCH:  cpu time      0.7304: real time      0.7340
    POTLOK:  cpu time      2.9368: real time      2.9482
    EDDIAG:  cpu time     83.2625: real time     83.7882
    CHARGE:  cpu time      0.2565: real time      0.2576
 writing wavefunctions
     LOOP+:  cpu time   1812.1978: real time   1831.4141


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2460: real time      0.2475
    SETDIJ:  cpu time      2.6927: real time      2.7057
    TRIAL :  cpu time     85.4533: real time     85.9671
    CORREC:  cpu time     86.5638: real time     87.0948
    CHARGE:  cpu time      0.2561: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    175.2265: real time    176.2877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1931015E-02  (-0.1726208E-02)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852065 magnetization       3.5730662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.07674680
  -exchange      EXHF   =      4799.97216716
  -V(xc)+E(xc)   XCENC  =      1967.00767858
  PAW double counting   =    318899.82219010  -318022.30536581
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.28244067
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18717071 eV

  energy without entropy =    -2095.15896123  energy(sigma->0) =    -2095.17306597
  exchange ACFDT corr.  =        -0.61836526  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2464: real time      0.2478
    SETDIJ:  cpu time      2.6881: real time      2.6997
    TRIAL :  cpu time     88.2451: real time     89.5580
    CORREC:  cpu time     86.5361: real time     87.0336
    CHARGE:  cpu time      0.2572: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    177.9740: real time    179.8012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1728704E-02  (-0.3715297E-03)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852287 magnetization       3.5730918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15350496
  -exchange      EXHF   =      4799.97399146
  -V(xc)+E(xc)   XCENC  =      1967.00864610
  PAW double counting   =    318903.64903397  -318026.13121840
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21119430
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18889941 eV

  energy without entropy =    -2095.16068993  energy(sigma->0) =    -2095.17479467
  exchange ACFDT corr.  =        -0.61849765  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2460
    SETDIJ:  cpu time      2.6942: real time      2.7058
    TRIAL :  cpu time     94.5689: real time     95.1113
    CORREC:  cpu time     87.4806: real time     87.9709
    CHARGE:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    185.2587: real time    186.3073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3715799E-03  (-0.5857251E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852391 magnetization       3.5730779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15806832
  -exchange      EXHF   =      4799.97386829
  -V(xc)+E(xc)   XCENC  =      1967.00840726
  PAW double counting   =    318904.14484406  -318026.62776449
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20590452
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18927099 eV

  energy without entropy =    -2095.16106151  energy(sigma->0) =    -2095.17516625
  exchange ACFDT corr.  =        -0.61851643  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2468
    SETDIJ:  cpu time      2.6951: real time      2.7062
    TRIAL :  cpu time     85.4115: real time     85.9098
    CORREC:  cpu time     86.7035: real time     87.3184
    CHARGE:  cpu time      0.2635: real time      0.2650
    --------------------------------------------
      LOOP:  cpu time    175.3201: real time    176.4494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5854998E-04  (-0.1391886E-04)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852540 magnetization       3.5730849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15106934
  -exchange      EXHF   =      4799.97425632
  -V(xc)+E(xc)   XCENC  =      1967.00841943
  PAW double counting   =    318903.59311955  -318026.07516258
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21423965
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18932954 eV

  energy without entropy =    -2095.16112006  energy(sigma->0) =    -2095.17522480
  exchange ACFDT corr.  =        -0.61854746  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6938: real time      2.7049
    TRIAL :  cpu time     85.5085: real time     85.9568
    CORREC:  cpu time     86.4956: real time     86.9486
    CHARGE:  cpu time      0.2649: real time      0.2664
    --------------------------------------------
      LOOP:  cpu time    175.2086: real time    176.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391301E-04  (-0.3509181E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852678 magnetization       3.5730933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15131763
  -exchange      EXHF   =      4799.97463800
  -V(xc)+E(xc)   XCENC  =      1967.00852189
  PAW double counting   =    318904.15155375  -318026.63355286
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21453333
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18934345 eV

  energy without entropy =    -2095.16113397  energy(sigma->0) =    -2095.17523871
  exchange ACFDT corr.  =        -0.61858218  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2456
    SETDIJ:  cpu time      2.6950: real time      2.7068
    TRIAL :  cpu time     86.0385: real time     86.4863
    CORREC:  cpu time     86.5576: real time     87.0170
    CHARGE:  cpu time      0.2599: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    175.7967: real time    176.7222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3502753E-05  (-0.1194995E-05)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852682 magnetization       3.5730953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15206005
  -exchange      EXHF   =      4799.97483673
  -V(xc)+E(xc)   XCENC  =      1967.00857792
  PAW double counting   =    318904.92020636  -318027.40232546
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21392918
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18934696 eV

  energy without entropy =    -2095.16113748  energy(sigma->0) =    -2095.17524222
  exchange ACFDT corr.  =        -0.61860728  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2439
    SETDIJ:  cpu time      2.6950: real time      2.7061
    TRIAL :  cpu time     85.3212: real time     85.7942
    CORREC:  cpu time     86.5117: real time     86.9636
    CHARGE:  cpu time      0.2558: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.0369: real time    175.9783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191740E-05  (-0.4733214E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852646 magnetization       3.5730942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15185775
  -exchange      EXHF   =      4799.97491168
  -V(xc)+E(xc)   XCENC  =      1967.00858091
  PAW double counting   =    318905.35739020  -318027.83948902
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21423090
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18934815 eV

  energy without entropy =    -2095.16113867  energy(sigma->0) =    -2095.17524341
  exchange ACFDT corr.  =        -0.61862776  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2454
    SETDIJ:  cpu time      2.6938: real time      2.7046
    TRIAL :  cpu time     85.5659: real time     86.0123
    CORREC:  cpu time     86.5107: real time     86.9726
    EDDIAG:  cpu time     83.2014: real time     83.6523
    CHARGE:  cpu time      0.2963: real time      0.2976
    --------------------------------------------
      LOOP:  cpu time    258.5135: real time    259.8941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4733483E-06  (-0.2215573E-06)
 number of electron    1124.0000018 magnetization       4.9999987
 augmentation part      141.9852665 magnetization       3.5730940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07416288
  -Hartree energ DENC   =    -27113.15117582
  -exchange      EXHF   =      4799.97494559
  -V(xc)+E(xc)   XCENC  =      1967.00856207
  PAW double counting   =    318905.39584108  -318027.87789361
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21496079
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18934862 eV

  energy without entropy =    -2095.16113914  energy(sigma->0) =    -2095.17524388
  exchange ACFDT corr.  =        -0.61864626  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9779


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2712       2  -5.0972       3  -5.2810       4  -5.1721       5  -5.1274
       6  -5.1731       7  -5.1365       8  -5.2739       9  -5.2528      10  -5.1540
      11  -5.1688      12  -5.0938      13  -5.1983      14  -5.2145      15  -5.1115
      16  -5.2691      17 -70.7278      18 -70.7479      19 -70.6994      20 -70.7324
      21 -71.2069      22 -70.6911      23 -70.7026      24 -70.7336      25 -70.6938
      26 -70.8844      27 -70.7368      28 -70.7046      29 -70.7358      30 -70.7839
      31 -71.0798      32 -81.9785      33 -82.0285      34 -82.0849      35 -82.0995
      36 -82.0044      37 -81.9650      38 -82.0285      39 -82.0179      40 -82.0977
      41 -82.0812      42 -81.9710      43 -81.9460      44 -82.0700      45 -82.1571
      46 -81.9867      47 -81.9817      48 -82.0600      49 -82.1373      50 -81.9650
      51 -81.9929      52 -82.1431      53 -81.9940      54 -81.9551      55 -81.9590
      56 -81.9810      57 -81.9776      58 -82.0909      59 -82.0089      60 -81.9992
      61 -81.9862      62 -82.0409      63 -82.1295      64 -82.0228      65 -81.6599
      66 -81.6272      67 -81.6209      68 -81.6605      69 -81.8231      70 -81.6057
      71 -81.6176      72 -81.6270      73 -81.5755      74 -82.0628      75 -81.6550
      76 -81.6157      77 -81.6215      78 -81.6639      79 -82.2876      80 -63.4591
      81 -63.6317      82 -63.3758      83 -63.3854      84 -63.8229      85 -63.5233
      86 -63.4297      87 -63.3816      88 -63.3942      89 -63.4447      90 -63.4811
      91 -63.6067      92 -63.4213      93 -63.3772      94 -63.4968      95 -63.4279
      96 -64.5129      97 -64.3320      98 -64.2388      99 -64.2369     100 -64.3131
     101 -64.3601     102 -64.2138     103 -64.2320     104 -64.2407     105 -64.2086
     106 -64.5642     107 -64.2675     108 -64.2397     109 -64.2449     110 -64.2912
     111 -64.6674     112 -63.3849     113 -63.8725     114 -63.2978     115 -63.3453
     116 -63.7233     117 -63.3466     118 -63.2912     119 -63.2950     120 -63.3090
     121 -63.3305     122 -63.3797     123 -63.4061     124 -63.3481     125 -63.3091
     126 -63.4825     127 -63.4109     128 -64.3896     129 -64.2032     130 -64.1203
     131 -64.1484     132 -64.1607     133 -64.2390     134 -64.1211     135 -64.1049
     136 -64.1098     137 -64.0783     138 -64.4340     139 -64.1856     140 -64.1238
     141 -64.1165     142 -64.2094     143 -64.5736     144 -64.3006     145 -63.1060
     146 -63.1118     147 -63.0823     148 -63.1154     149 -63.4547     150 -63.0594
     151 -63.0876     152 -63.1039     153 -63.0448     154 -63.4077     155 -63.1054
     156 -63.0773     157 -63.0986     158 -63.1300     159 -64.1077     160 -64.1778
     161 -64.2639     162 -64.1777     163 -64.1812     164 -64.2237     165 -64.1428
     166 -64.1393     167 -64.1505     168 -64.2004     169 -64.1712     170 -64.1617
     171 -64.1221     172 -64.2152     173 -64.2201     174 -64.1522     175 -64.1988
     176 -63.0979     177 -63.0350     178 -64.3638     179 -63.1250     180 -63.0579
     181 -63.0721     182 -63.1149     183 -64.5879     184 -63.3978     185 -63.1099
     186 -63.0863     187 -63.0580     188 -63.1191     189 -63.3535     190 -63.0505
     191 -63.0924     192 -64.2410     193 -64.2103     194 -64.3109     195 -64.2892
     196 -64.2166     197 -64.2156     198 -64.2590     199 -64.3117     200 -64.3021
     201 -64.3782     202 -64.1880     203 -64.2016     204 -64.3750     205 -64.2822
     206 -64.1928     207 -64.2066     208 -42.7107



 E-fermi :  -1.2676     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2428322723

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8197      1.00000
      2     -23.7537      1.00000
      3     -23.7160      1.00000
      4     -23.6942      1.00000
      5     -23.5954      1.00000
      6     -23.5864      1.00000
      7     -23.5527      1.00000
      8     -23.5479      1.00000
      9     -23.4688      1.00000
     10     -23.3767      1.00000
     11     -23.3372      1.00000
     12     -23.2858      1.00000
     13     -23.2724      1.00000
     14     -23.2546      1.00000
     15     -23.2441      1.00000
     16     -23.2234      1.00000
     17     -23.0490      1.00000
     18     -23.0285      1.00000
     19     -23.0149      1.00000
     20     -22.9958      1.00000
     21     -22.9906      1.00000
     22     -22.9814      1.00000
     23     -22.9632      1.00000
     24     -22.9560      1.00000
     25     -22.9518      1.00000
     26     -22.9438      1.00000
     27     -22.9284      1.00000
     28     -22.9244      1.00000
     29     -22.7028      1.00000
     30     -22.6208      1.00000
     31     -22.5765      1.00000
     32     -22.5469      1.00000
     33     -22.4489      1.00000
     34     -22.4001      1.00000
     35     -22.3709      1.00000
     36     -22.3438      1.00000
     37     -22.3378      1.00000
     38     -22.3364      1.00000
     39     -22.3158      1.00000
     40     -22.3102      1.00000
     41     -22.2969      1.00000
     42     -22.2879      1.00000
     43     -22.2727      1.00000
     44     -22.2585      1.00000
     45     -22.1409      1.00000
     46     -21.9767      1.00000
     47     -21.9404      1.00000
     48     -21.9048      1.00000
     49     -21.8627      1.00000
     50     -21.8550      1.00000
     51     -21.8549      1.00000
     52     -21.8346      1.00000
     53     -21.8217      1.00000
     54     -21.8166      1.00000
     55     -21.8159      1.00000
     56     -21.8140      1.00000
     57     -21.8089      1.00000
     58     -21.7972      1.00000
     59     -21.7940      1.00000
     60     -21.7875      1.00000
     61     -21.7863      1.00000
     62     -21.7744      1.00000
     63     -21.7626      1.00000
     64     -21.7550      1.00000
     65     -21.7457      1.00000
     66     -21.7425      1.00000
     67     -21.7341      1.00000
     68     -21.6003      1.00000
     69     -21.5825      1.00000
     70     -21.5213      1.00000
     71     -21.4960      1.00000
     72     -21.4805      1.00000
     73     -21.4508      1.00000
     74     -21.4374      1.00000
     75     -21.4104      1.00000
     76     -21.4049      1.00000
     77     -21.3851      1.00000
     78     -21.3737      1.00000
     79     -21.3630      1.00000
     80     -21.3558      1.00000
     81     -21.3241      1.00000
     82     -21.3184      1.00000
     83     -21.2860      1.00000
     84     -21.2850      1.00000
     85     -21.2790      1.00000
     86     -21.2643      1.00000
     87     -21.2388      1.00000
     88     -21.1535      1.00000
     89     -21.1439      1.00000
     90     -21.0873      1.00000
     91     -21.0797      1.00000
     92     -21.0682      1.00000
     93     -21.0509      1.00000
     94     -21.0444      1.00000
     95     -21.0304      1.00000
     96     -21.0129      1.00000
     97     -21.0006      1.00000
     98     -20.9883      1.00000
     99     -20.9822      1.00000
    100     -20.9748      1.00000
    101     -20.9702      1.00000
    102     -20.9614      1.00000
    103     -20.9552      1.00000
    104     -20.9519      1.00000
    105     -20.9328      1.00000
    106     -20.9125      1.00000
    107     -20.9112      1.00000
    108     -20.9054      1.00000
    109     -20.8941      1.00000
    110     -20.8864      1.00000
    111     -20.8792      1.00000
    112     -20.8761      1.00000
    113     -20.8700      1.00000
    114     -20.8687      1.00000
    115     -20.8320      1.00000
    116     -20.8193      1.00000
    117     -20.7336      1.00000
    118     -20.7285      1.00000
    119     -20.6934      1.00000
    120     -20.6799      1.00000
    121     -20.6531      1.00000
    122     -20.6481      1.00000
    123     -20.5448      1.00000
    124     -20.5439      1.00000
    125     -20.5187      1.00000
    126     -20.5083      1.00000
    127     -20.4807      1.00000
    128     -20.4735      1.00000
    129     -13.5586      1.00000
    130     -13.5555      1.00000
    131     -13.5493      1.00000
    132     -13.5414      1.00000
    133     -13.5314      1.00000
    134     -13.5302      1.00000
    135     -13.5225      1.00000
    136     -13.5198      1.00000
    137     -13.5121      1.00000
    138     -13.5003      1.00000
    139     -13.4992      1.00000
    140     -13.4943      1.00000
    141     -13.4874      1.00000
    142     -13.4840      1.00000
    143     -13.4803      1.00000
    144     -13.4750      1.00000
    145     -13.4685      1.00000
    146     -13.4596      1.00000
    147     -13.4571      1.00000
    148     -13.4533      1.00000
    149     -13.4526      1.00000
    150     -13.4470      1.00000
    151     -13.4362      1.00000
    152     -13.4288      1.00000
    153     -13.4279      1.00000
    154     -13.4250      1.00000
    155     -13.4232      1.00000
    156     -13.4165      1.00000
    157     -13.4089      1.00000
    158     -13.4054      1.00000
    159     -13.3990      1.00000
    160     -13.3924      1.00000
    161     -13.3893      1.00000
    162     -13.3841      1.00000
    163     -13.3822      1.00000
    164     -13.3782      1.00000
    165     -13.3761      1.00000
    166     -13.3730      1.00000
    167     -13.3723      1.00000
    168     -13.3683      1.00000
    169     -13.3568      1.00000
    170     -13.3515      1.00000
    171     -13.3474      1.00000
    172     -13.3372      1.00000
    173     -13.3318      1.00000
    174     -13.3177      1.00000
    175     -13.3030      1.00000
    176     -13.2979      1.00000
    177     -11.5764      1.00000
    178     -11.4702      1.00000
    179     -11.3952      1.00000
    180     -11.3697      1.00000
    181     -10.9639      1.00000
    182     -10.9548      1.00000
    183     -10.8614      1.00000
    184     -10.8392      1.00000
    185     -10.8208      1.00000
    186     -10.8046      1.00000
    187     -10.7501      1.00000
    188     -10.7181      1.00000
    189     -10.6769      1.00000
    190     -10.6044      1.00000
    191     -10.5683      1.00000
    192     -10.5211      1.00000
    193     -10.2152      1.00000
    194     -10.1570      1.00000
    195     -10.1255      1.00000
    196     -10.0986      1.00000
    197     -10.0406      1.00000
    198     -10.0019      1.00000
    199      -9.9666      1.00000
    200      -9.9628      1.00000
    201      -9.9318      1.00000
    202      -9.8322      1.00000
    203      -9.8036      1.00000
    204      -9.7722      1.00000
    205      -9.5503      1.00000
    206      -9.4785      1.00000
    207      -9.3159      1.00000
    208      -9.2654      1.00000
    209      -9.0665      1.00000
    210      -9.0441      1.00000
    211      -9.0274      1.00000
    212      -8.9353      1.00000
    213      -8.8919      1.00000
    214      -8.8444      1.00000
    215      -8.8335      1.00000
    216      -8.8075      1.00000
    217      -8.8064      1.00000
    218      -8.7806      1.00000
    219      -8.7602      1.00000
    220      -8.7442      1.00000
    221      -8.6409      1.00000
    222      -8.5755      1.00000
    223      -8.4734      1.00000
    224      -8.4022      1.00000
    225      -8.3551      1.00000
    226      -8.1994      1.00000
    227      -8.1862      1.00000
    228      -8.1450      1.00000
    229      -8.0603      1.00000
    230      -8.0387      1.00000
    231      -7.9915      1.00000
    232      -7.9836      1.00000
    233      -7.9710      1.00000
    234      -7.9468      1.00000
    235      -7.9114      1.00000
    236      -7.8991      1.00000
    237      -7.8886      1.00000
    238      -7.8609      1.00000
    239      -7.8378      1.00000
    240      -7.8191      1.00000
    241      -7.8053      1.00000
    242      -7.7856      1.00000
    243      -7.7717      1.00000
    244      -7.7158      1.00000
    245      -7.7136      1.00000
    246      -7.6902      1.00000
    247      -7.6626      1.00000
    248      -7.6379      1.00000
    249      -7.5902      1.00000
    250      -7.5539      1.00000
    251      -7.5385      1.00000
    252      -7.5257      1.00000
    253      -7.5165      1.00000
    254      -7.4684      1.00000
    255      -7.4454      1.00000
    256      -7.4034      1.00000
    257      -7.3980      1.00000
    258      -7.3920      1.00000
    259      -7.3405      1.00000
    260      -7.3326      1.00000
    261      -7.2827      1.00000
    262      -7.2035      1.00000
    263      -6.8900      1.00000
    264      -6.8547      1.00000
    265      -6.8351      1.00000
    266      -6.8023      1.00000
    267      -6.7747      1.00000
    268      -6.7714      1.00000
    269      -6.7426      1.00000
    270      -6.7369      1.00000
    271      -6.7011      1.00000
    272      -6.6956      1.00000
    273      -6.6759      1.00000
    274      -6.6525      1.00000
    275      -6.6400      1.00000
    276      -6.5977      1.00000
    277      -6.5961      1.00000
    278      -6.5673      1.00000
    279      -6.5501      1.00000
    280      -6.5435      1.00000
    281      -6.5171      1.00000
    282      -6.4835      1.00000
    283      -6.4646      1.00000
    284      -6.4309      1.00000
    285      -6.4117      1.00000
    286      -6.3975      1.00000
    287      -6.3868      1.00000
    288      -6.3687      1.00000
    289      -6.3593      1.00000
    290      -6.3145      1.00000
    291      -6.2879      1.00000
    292      -6.2829      1.00000
    293      -6.2480      1.00000
    294      -6.2209      1.00000
    295      -6.2042      1.00000
    296      -6.1854      1.00000
    297      -6.1806      1.00000
    298      -6.1681      1.00000
    299      -6.1408      1.00000
    300      -6.1266      1.00000
    301      -6.1109      1.00000
    302      -6.0695      1.00000
    303      -6.0690      1.00000
    304      -6.0488      1.00000
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    307      -5.9939      1.00000
    308      -5.9600      1.00000
    309      -5.9137      1.00000
    310      -5.8674      1.00000
    311      -5.8340      1.00000
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    315      -5.7308      1.00000
    316      -5.7018      1.00000
    317      -5.6788      1.00000
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    544      -2.2442      1.00000
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    549      -2.1478      1.00000
    550      -2.1243      1.00000
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    565      -1.2428      0.50000
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    699      11.1067      0.00000
    700      11.1750      0.00000
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    702      11.1926      0.00000
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    720      11.5328      0.00000
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    722      11.5970      0.00000
    723      11.6015      0.00000
    724      11.6224      0.00000
    725      11.6369      0.00000
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    727      11.6660      0.00000
    728      11.6876      0.00000
    729      11.7357      0.00000
    730      11.7474      0.00000
    731      11.8067      0.00000
    732      11.8115      0.00000
    733      11.8375      0.00000
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    735      11.8526      0.00000
    736      11.8539      0.00000
    737      11.8669      0.00000
    738      11.8733      0.00000
    739      11.9069      0.00000
    740      11.9241      0.00000
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    745      11.9912      0.00000
    746      12.0020      0.00000
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    750      12.0402      0.00000
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    754      12.0994      0.00000
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    756      12.1347      0.00000
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    765      12.2551      0.00000
    766      12.2808      0.00000
    767      12.2938      0.00000
    768      12.3798      0.00000
 Fermi energy:        -1.2676162785

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7843      1.00000
      2     -23.7505      1.00000
      3     -23.7176      1.00000
      4     -23.6886      1.00000
      5     -23.5888      1.00000
      6     -23.5848      1.00000
      7     -23.5526      1.00000
      8     -23.5437      1.00000
      9     -23.4181      1.00000
     10     -23.3851      1.00000
     11     -23.3419      1.00000
     12     -23.2827      1.00000
     13     -23.2656      1.00000
     14     -23.2509      1.00000
     15     -23.2403      1.00000
     16     -23.2194      1.00000
     17     -23.0402      1.00000
     18     -23.0213      1.00000
     19     -23.0077      1.00000
     20     -22.9990      1.00000
     21     -22.9922      1.00000
     22     -22.9767      1.00000
     23     -22.9579      1.00000
     24     -22.9546      1.00000
     25     -22.9492      1.00000
     26     -22.9402      1.00000
     27     -22.9258      1.00000
     28     -22.9191      1.00000
     29     -22.6384      1.00000
     30     -22.6161      1.00000
     31     -22.5770      1.00000
     32     -22.5416      1.00000
     33     -22.4315      1.00000
     34     -22.3844      1.00000
     35     -22.3613      1.00000
     36     -22.3406      1.00000
     37     -22.3334      1.00000
     38     -22.3314      1.00000
     39     -22.3120      1.00000
     40     -22.3082      1.00000
     41     -22.2988      1.00000
     42     -22.2859      1.00000
     43     -22.2724      1.00000
     44     -22.2497      1.00000
     45     -21.9680      1.00000
     46     -21.9475      1.00000
     47     -21.9111      1.00000
     48     -21.8638      1.00000
     49     -21.8619      1.00000
     50     -21.8504      1.00000
     51     -21.8395      1.00000
     52     -21.8218      1.00000
     53     -21.8169      1.00000
     54     -21.8155      1.00000
     55     -21.8142      1.00000
     56     -21.8097      1.00000
     57     -21.7969      1.00000
     58     -21.7938      1.00000
     59     -21.7873      1.00000
     60     -21.7860      1.00000
     61     -21.7735      1.00000
     62     -21.7574      1.00000
     63     -21.7457      1.00000
     64     -21.7424      1.00000
     65     -21.7379      1.00000
     66     -21.7341      1.00000
     67     -21.6109      1.00000
     68     -21.5753      1.00000
     69     -21.5413      1.00000
     70     -21.4905      1.00000
     71     -21.4698      1.00000
     72     -21.4462      1.00000
     73     -21.4264      1.00000
     74     -21.4104      1.00000
     75     -21.3830      1.00000
     76     -21.3697      1.00000
     77     -21.3643      1.00000
     78     -21.3275      1.00000
     79     -21.3209      1.00000
     80     -21.2857      1.00000
     81     -21.2826      1.00000
     82     -21.2718      1.00000
     83     -21.2493      1.00000
     84     -21.2268      1.00000
     85     -21.1704      1.00000
     86     -21.1652      1.00000
     87     -21.1432      1.00000
     88     -21.1265      1.00000
     89     -21.0976      1.00000
     90     -21.0770      1.00000
     91     -21.0683      1.00000
     92     -21.0620      1.00000
     93     -21.0462      1.00000
     94     -21.0426      1.00000
     95     -21.0122      1.00000
     96     -21.0005      1.00000
     97     -20.9985      1.00000
     98     -20.9826      1.00000
     99     -20.9764      1.00000
    100     -20.9731      1.00000
    101     -20.9699      1.00000
    102     -20.9600      1.00000
    103     -20.9517      1.00000
    104     -20.9462      1.00000
    105     -20.9170      1.00000
    106     -20.9122      1.00000
    107     -20.9108      1.00000
    108     -20.8978      1.00000
    109     -20.8925      1.00000
    110     -20.8822      1.00000
    111     -20.8759      1.00000
    112     -20.8699      1.00000
    113     -20.8687      1.00000
    114     -20.8330      1.00000
    115     -20.8317      1.00000
    116     -20.8192      1.00000
    117     -20.7333      1.00000
    118     -20.7285      1.00000
    119     -20.6925      1.00000
    120     -20.6800      1.00000
    121     -20.6531      1.00000
    122     -20.6480      1.00000
    123     -20.5446      1.00000
    124     -20.5438      1.00000
    125     -20.5178      1.00000
    126     -20.5084      1.00000
    127     -20.4807      1.00000
    128     -20.4736      1.00000
    129     -13.5589      1.00000
    130     -13.5556      1.00000
    131     -13.5493      1.00000
    132     -13.5414      1.00000
    133     -13.5316      1.00000
    134     -13.5302      1.00000
    135     -13.5225      1.00000
    136     -13.5199      1.00000
    137     -13.5121      1.00000
    138     -13.5003      1.00000
    139     -13.4992      1.00000
    140     -13.4942      1.00000
    141     -13.4876      1.00000
    142     -13.4843      1.00000
    143     -13.4803      1.00000
    144     -13.4752      1.00000
    145     -13.4679      1.00000
    146     -13.4596      1.00000
    147     -13.4571      1.00000
    148     -13.4532      1.00000
    149     -13.4526      1.00000
    150     -13.4470      1.00000
    151     -13.4361      1.00000
    152     -13.4288      1.00000
    153     -13.4279      1.00000
    154     -13.4249      1.00000
    155     -13.4228      1.00000
    156     -13.4165      1.00000
    157     -13.4089      1.00000
    158     -13.4054      1.00000
    159     -13.3990      1.00000
    160     -13.3924      1.00000
    161     -13.3893      1.00000
    162     -13.3839      1.00000
    163     -13.3822      1.00000
    164     -13.3782      1.00000
    165     -13.3761      1.00000
    166     -13.3730      1.00000
    167     -13.3723      1.00000
    168     -13.3683      1.00000
    169     -13.3568      1.00000
    170     -13.3514      1.00000
    171     -13.3474      1.00000
    172     -13.3372      1.00000
    173     -13.3318      1.00000
    174     -13.3177      1.00000
    175     -13.3030      1.00000
    176     -13.2979      1.00000
    177     -11.5698      1.00000
    178     -11.4576      1.00000
    179     -11.3785      1.00000
    180     -11.3413      1.00000
    181     -10.9575      1.00000
    182     -10.9411      1.00000
    183     -10.8297      1.00000
    184     -10.8161      1.00000
    185     -10.8088      1.00000
    186     -10.7729      1.00000
    187     -10.7121      1.00000
    188     -10.6993      1.00000
    189     -10.6555      1.00000
    190     -10.5915      1.00000
    191     -10.5482      1.00000
    192     -10.4914      1.00000
    193     -10.1670      1.00000
    194     -10.1210      1.00000
    195     -10.0960      1.00000
    196     -10.0549      1.00000
    197     -10.0335      1.00000
    198      -9.9952      1.00000
    199      -9.9508      1.00000
    200      -9.9066      1.00000
    201      -9.8353      1.00000
    202      -9.8130      1.00000
    203      -9.7722      1.00000
    204      -9.7664      1.00000
    205      -9.2577      1.00000
    206      -9.0577      1.00000
    207      -8.9908      1.00000
    208      -8.9586      1.00000
    209      -8.9157      1.00000
    210      -8.8863      1.00000
    211      -8.8274      1.00000
    212      -8.8215      1.00000
    213      -8.7944      1.00000
    214      -8.7811      1.00000
    215      -8.7635      1.00000
    216      -8.6653      1.00000
    217      -8.6167      1.00000
    218      -8.4772      1.00000
    219      -8.4163      1.00000
    220      -8.3728      1.00000
    221      -8.2181      1.00000
    222      -8.1888      1.00000
    223      -8.1337      1.00000
    224      -8.0791      1.00000
    225      -8.0390      1.00000
    226      -8.0069      1.00000
    227      -7.9867      1.00000
    228      -7.9692      1.00000
    229      -7.9621      1.00000
    230      -7.9115      1.00000
    231      -7.9018      1.00000
    232      -7.8868      1.00000
    233      -7.8583      1.00000
    234      -7.8376      1.00000
    235      -7.8198      1.00000
    236      -7.8101      1.00000
    237      -7.7855      1.00000
    238      -7.7750      1.00000
    239      -7.7207      1.00000
    240      -7.7121      1.00000
    241      -7.6914      1.00000
    242      -7.6841      1.00000
    243      -7.6311      1.00000
    244      -7.5878      1.00000
    245      -7.5577      1.00000
    246      -7.5483      1.00000
    247      -7.5260      1.00000
    248      -7.4991      1.00000
    249      -7.4721      1.00000
    250      -7.4549      1.00000
    251      -7.4043      1.00000
    252      -7.3980      1.00000
    253      -7.3598      1.00000
    254      -7.3508      1.00000
    255      -7.3242      1.00000
    256      -7.2669      1.00000
    257      -7.1243      1.00000
    258      -7.0043      1.00000
    259      -6.8719      1.00000
    260      -6.8456      1.00000
    261      -6.8042      1.00000
    262      -6.7894      1.00000
    263      -6.7792      1.00000
    264      -6.7684      1.00000
    265      -6.7583      1.00000
    266      -6.7393      1.00000
    267      -6.7201      1.00000
    268      -6.6964      1.00000
    269      -6.6794      1.00000
    270      -6.6624      1.00000
    271      -6.6512      1.00000
    272      -6.6213      1.00000
    273      -6.5920      1.00000
    274      -6.5800      1.00000
    275      -6.5519      1.00000
    276      -6.5443      1.00000
    277      -6.5423      1.00000
    278      -6.5039      1.00000
    279      -6.4893      1.00000
    280      -6.4672      1.00000
    281      -6.4453      1.00000
    282      -6.4221      1.00000
    283      -6.3973      1.00000
    284      -6.3886      1.00000
    285      -6.3722      1.00000
    286      -6.3651      1.00000
    287      -6.3573      1.00000
    288      -6.2988      1.00000
    289      -6.2773      1.00000
    290      -6.2492      1.00000
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    292      -6.2170      1.00000
    293      -6.1987      1.00000
    294      -6.1636      1.00000
    295      -6.1489      1.00000
    296      -6.1413      1.00000
    297      -6.1257      1.00000
    298      -6.1116      1.00000
    299      -6.0678      1.00000
    300      -6.0550      1.00000
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    302      -6.0283      1.00000
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    304      -5.9809      1.00000
    305      -5.8940      1.00000
    306      -5.8814      1.00000
    307      -5.8574      1.00000
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    309      -5.7683      1.00000
    310      -5.7529      1.00000
    311      -5.7354      1.00000
    312      -5.6993      1.00000
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    314      -5.5576      1.00000
    315      -5.5106      1.00000
    316      -5.4898      1.00000
    317      -5.4512      1.00000
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    319      -5.3933      1.00000
    320      -5.3692      1.00000
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    322      -5.3479      1.00000
    323      -5.3066      1.00000
    324      -5.3017      1.00000
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    327      -5.2534      1.00000
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    332      -5.1179      1.00000
    333      -5.0849      1.00000
    334      -5.0740      1.00000
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    336      -5.0128      1.00000
    337      -4.9812      1.00000
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    350      -4.8086      1.00000
    351      -4.8061      1.00000
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    768      12.3864      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.752   0.049  -0.147  -0.765  -0.055   0.135  -0.022   0.001   0.012  -0.008   0.028  -0.005   0.007
  0.049   2.586  -0.012  -0.055  -0.610   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.518   0.135   0.008  -0.544   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.765  -0.055   0.135   0.787   0.061  -0.122   0.026   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.610   0.008   0.061   0.644  -0.004   0.081   0.004   0.005  -0.022   0.013   0.000   0.005
  0.135   0.008  -0.544  -0.122  -0.004   0.583  -0.047  -0.002   0.016   0.004   0.010   0.019  -0.007
 -0.022  -0.073   0.042   0.026   0.081  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.016  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.008   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.006   0.010  -0.006   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.521   6.280 873.617



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.233   0.000   0.238
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.8417: real time    156.7570
    FORNL :  cpu time      0.6954: real time      0.6986
    STRESS:  cpu time      2.0940: real time      2.1043
    FORCOR:  cpu time      0.2144: real time      0.2153
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.11900-13339.16095-14530.45591   331.32291  -222.72965   893.75819
  Hartree  8697.79159  9747.11701  8668.24190   207.87245  -170.22072   710.06761
  E(xc)   -3261.09166 -3257.01665 -3259.94913    -0.99716    -0.05705     0.28600
  Local  -10023.99248-12227.99974 -9957.72603  -534.40604   397.54317 -1600.23723
  n-local  -530.29892  -581.83889  -550.40924    13.07019     0.05843    -3.29706
  augment   651.94704   657.58592   653.57088    -3.83246     0.21743    -0.84151
  Kinetic 19621.48165 19629.82333 19621.30605   -10.67733     7.44332    -1.46711
  Fock    -3082.95163 -3078.51844 -3082.25108     0.36060    -1.33555     0.93386
  -------------------------------------------------------------------------------------
  Total     -49.01302   -52.78802   -40.45219     2.71316    10.91939    -0.79728
  in kB     -25.91028   -27.90590   -21.38467     1.43429     5.77243    -0.42147
  external pressure =      -25.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.342E+01 -.118E+02 0.317E+02   -.379E+01 0.121E+02 -.311E+02   0.275E+00 -.198E+00 -.447E+00
   0.238E+01 -.582E+01 0.204E+02   -.274E+01 0.557E+01 -.199E+02   0.262E+00 0.184E+00 -.373E+00
   -.934E+00 0.851E+01 0.282E+02   0.982E+00 -.927E+01 -.278E+02   -.213E-01 0.554E+00 -.282E+00
   -.220E+01 -.105E+02 0.309E+02   0.171E+01 0.100E+02 -.304E+02   0.335E+00 0.330E+00 -.393E+00
   0.438E+01 -.668E+01 0.313E+02   -.466E+01 0.647E+01 -.307E+02   0.208E+00 0.159E+00 -.455E+00
   0.506E+01 0.257E+01 0.241E+02   -.536E+01 -.252E+01 -.236E+02   0.223E+00 -.220E-01 -.394E+00
   0.220E+01 -.526E+01 0.284E+02   -.271E+01 0.487E+01 -.279E+02   0.364E+00 0.280E+00 -.381E+00
   0.163E+02 -.155E+02 0.263E+02   -.161E+02 0.147E+02 -.258E+02   -.931E-01 0.560E+00 -.344E+00
   0.387E-01 0.198E+01 -.196E+02   0.202E+00 -.167E+01 0.192E+02   -.178E+00 -.238E+00 0.256E+00
   -.862E+00 0.855E+01 -.276E+02   0.112E+01 -.823E+01 0.272E+02   -.192E+00 -.230E+00 0.340E+00
   -.302E+01 0.705E+01 -.282E+02   0.332E+01 -.701E+01 0.275E+02   -.217E+00 -.399E-01 0.513E+00
   -.362E+01 0.498E+01 -.259E+02   0.393E+01 -.473E+01 0.253E+02   -.233E+00 -.185E+00 0.404E+00
   -.718E+01 0.243E+01 -.224E+02   0.755E+01 -.207E+01 0.219E+02   -.274E+00 -.261E+00 0.338E+00
   -.153E+02 0.155E+02 -.484E+02   0.155E+02 -.151E+02 0.481E+02   -.163E+00 -.334E+00 0.267E+00
   -.406E+01 0.761E+01 -.266E+02   0.440E+01 -.735E+01 0.260E+02   -.253E+00 -.192E+00 0.411E+00
   -.294E+01 -.104E+02 -.333E+02   0.334E+01 0.101E+02 0.326E+02   -.287E+00 0.205E+00 0.527E+00
   -.134E+02 -.488E+01 -.572E+01   0.126E+02 0.452E+01 0.486E+01   0.896E+00 0.396E+00 0.902E+00
   -.112E+02 -.772E+01 -.667E+01   0.105E+02 0.703E+01 0.581E+01   0.762E+00 0.753E+00 0.891E+00
   -.121E+02 -.724E+01 -.603E+01   0.114E+02 0.650E+01 0.524E+01   0.791E+00 0.806E+00 0.815E+00
   -.112E+02 -.769E+01 -.470E+01   0.107E+02 0.705E+01 0.401E+01   0.548E+00 0.702E+00 0.713E+00
   -.118E+02 -.572E+01 -.647E+01   0.118E+02 0.618E+01 0.618E+01   0.388E-01 -.464E+00 0.297E+00
   -.121E+02 -.612E+01 -.521E+01   0.113E+02 0.548E+01 0.442E+01   0.783E+00 0.696E+00 0.824E+00
   -.114E+02 -.676E+01 -.567E+01   0.107E+02 0.612E+01 0.496E+01   0.801E+00 0.690E+00 0.741E+00
   0.126E+02 0.812E+01 0.646E+01   -.119E+02 -.746E+01 -.564E+01   -.791E+00 -.721E+00 -.855E+00
   0.129E+02 0.538E+01 0.563E+01   -.121E+02 -.478E+01 -.484E+01   -.799E+00 -.655E+00 -.820E+00
   0.147E+02 0.714E+01 0.909E+01   -.141E+02 -.645E+01 -.878E+01   -.570E+00 -.761E+00 -.314E+00
   0.130E+02 0.862E+01 0.556E+01   -.123E+02 -.796E+01 -.469E+01   -.770E+00 -.716E+00 -.907E+00
   0.116E+02 0.703E+01 0.491E+01   -.108E+02 -.634E+01 -.417E+01   -.851E+00 -.753E+00 -.775E+00
   0.957E+01 0.225E+01 0.259E+01   -.880E+01 -.163E+01 -.177E+01   -.809E+00 -.685E+00 -.857E+00
   0.117E+02 0.697E+01 0.722E+01   -.109E+02 -.629E+01 -.639E+01   -.881E+00 -.733E+00 -.863E+00
   0.124E+02 0.118E+02 0.153E+01   -.117E+02 -.103E+02 -.164E+01   -.775E+00 -.164E+01 0.124E+00
   -.188E+02 -.127E+02 -.177E+02   0.210E+02 0.131E+02 0.172E+02   -.215E+01 -.401E+00 0.494E+00
   -.155E+02 -.172E+02 -.215E+02   0.176E+02 0.178E+02 0.208E+02   -.211E+01 -.563E+00 0.625E+00
   -.226E+02 -.117E+02 -.119E+02   0.250E+02 0.115E+02 0.112E+02   -.236E+01 0.144E+00 0.723E+00
   -.191E+02 -.580E+01 -.226E+02   0.210E+02 0.580E+01 0.221E+02   -.185E+01 0.934E-03 0.440E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.213E+01 -.505E+00 0.700E+00
   -.192E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.167E+02   -.220E+01 -.405E+00 0.456E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.121E+02 0.151E+02   -.207E+01 -.276E+00 0.386E+00
   -.187E+02 -.105E+02 -.189E+02   0.210E+02 0.106E+02 0.183E+02   -.228E+01 -.154E+00 0.601E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.113E+02 -.174E+02   0.280E+01 -.237E-01 -.611E+00
   0.212E+02 0.116E+02 0.181E+02   -.228E+02 -.118E+02 -.177E+02   0.161E+01 0.132E+00 -.468E+00
   0.193E+02 0.132E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.217E+01 0.429E+00 -.592E+00
   0.187E+02 0.122E+02 0.180E+02   -.208E+02 -.126E+02 -.176E+02   0.202E+01 0.392E+00 -.436E+00
   -.212E+00 0.100E+02 0.190E+02   -.141E+01 -.104E+02 -.182E+02   0.160E+01 0.399E+00 -.734E+00
   0.185E+02 0.117E+02 0.179E+02   -.212E+02 -.115E+02 -.169E+02   0.263E+01 -.217E+00 -.922E+00
   0.179E+02 0.103E+02 0.180E+02   -.199E+02 -.106E+02 -.174E+02   0.202E+01 0.324E+00 -.611E+00
   0.182E+02 0.108E+02 0.170E+02   -.204E+02 -.114E+02 -.163E+02   0.220E+01 0.555E+00 -.654E+00
   -.699E+01 0.592E+01 -.235E+02   0.949E+01 -.545E+01 0.206E+02   -.248E+01 -.457E+00 0.287E+01
   0.573E+01 0.522E+01 -.385E+02   -.369E+01 -.531E+01 0.367E+02   -.202E+01 0.863E-01 0.176E+01
   -.966E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.198E+02   -.228E+01 -.882E-01 0.262E+01
   -.918E+01 0.872E+01 -.268E+02   0.114E+02 -.876E+01 0.242E+02   -.221E+01 0.443E-01 0.260E+01
   -.961E+01 0.664E+01 -.251E+02   0.113E+02 -.651E+01 0.232E+02   -.166E+01 -.131E+00 0.189E+01
   -.127E+02 0.748E+01 -.287E+02   0.149E+02 -.722E+01 0.258E+02   -.212E+01 -.248E+00 0.290E+01
   -.658E+01 0.103E+02 -.253E+02   0.897E+01 -.102E+02 0.226E+02   -.235E+01 -.896E-01 0.267E+01
   -.762E+01 0.962E+01 -.251E+02   0.998E+01 -.948E+01 0.225E+02   -.234E+01 -.130E+00 0.258E+01
   0.129E+02 -.140E+02 0.261E+02   -.154E+02 0.140E+02 -.235E+02   0.243E+01 0.492E-01 -.260E+01
   0.909E+01 -.902E+01 0.234E+02   -.114E+02 0.902E+01 -.209E+02   0.229E+01 -.723E-03 -.247E+01
   0.991E+01 -.360E+01 0.256E+02   -.124E+02 0.283E+01 -.225E+02   0.246E+01 0.761E+00 -.304E+01
   0.613E+01 -.924E+01 0.271E+02   -.856E+01 0.889E+01 -.248E+02   0.240E+01 0.339E+00 -.224E+01
   0.194E+01 -.166E+02 0.247E+02   -.423E+01 0.166E+02 -.221E+02   0.225E+01 0.679E-01 -.252E+01
   0.710E+01 -.874E+01 0.232E+02   -.948E+01 0.880E+01 -.204E+02   0.235E+01 -.507E-01 -.273E+01
   0.650E+01 -.662E+01 0.250E+02   -.851E+01 0.638E+01 -.226E+02   0.197E+01 0.233E+00 -.231E+01
   0.779E+01 -.103E+02 0.280E+02   -.101E+02 0.943E+01 -.246E+02   0.225E+01 0.847E+00 -.336E+01
   0.201E+01 -.247E+02 0.568E+01   -.529E+01 0.232E+02 -.563E+01   0.322E+01 0.153E+01 -.557E-01
   0.609E+00 -.991E+01 -.158E+02   -.406E+01 0.797E+01 0.181E+02   0.340E+01 0.191E+01 -.225E+01
   0.808E+00 -.135E+02 -.112E+02   -.402E+01 0.117E+02 0.131E+02   0.316E+01 0.184E+01 -.180E+01
   0.135E+01 -.180E+02 -.132E+02   -.470E+01 0.159E+02 0.152E+02   0.330E+01 0.200E+01 -.192E+01
   0.393E+00 -.187E+02 -.117E+02   -.362E+01 0.166E+02 0.137E+02   0.318E+01 0.203E+01 -.198E+01
   0.159E+00 -.158E+02 -.145E+02   -.308E+01 0.141E+02 0.160E+02   0.288E+01 0.172E+01 -.145E+01
   0.467E+00 -.149E+02 -.113E+02   -.386E+01 0.130E+02 0.133E+02   0.336E+01 0.190E+01 -.202E+01
   0.997E+00 -.175E+02 -.121E+02   -.417E+01 0.157E+02 0.141E+02   0.312E+01 0.185E+01 -.191E+01
   0.944E+00 0.147E+02 0.141E+02   0.221E+01 -.129E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.950E+00 0.161E+02 0.112E+02   0.417E+01 -.141E+02 -.132E+02   -.317E+01 -.200E+01 0.191E+01
   0.136E+02 0.276E+02 0.213E+02   -.122E+02 -.264E+02 -.240E+02   -.141E+01 -.122E+01 0.267E+01
   -.831E+00 0.157E+02 0.126E+02   0.415E+01 -.140E+02 -.147E+02   -.328E+01 -.171E+01 0.203E+01
   -.282E+01 0.144E+02 0.133E+02   0.616E+01 -.124E+02 -.153E+02   -.328E+01 -.193E+01 0.196E+01
   -.189E+01 0.152E+02 0.766E+01   0.516E+01 -.133E+02 -.961E+01   -.322E+01 -.190E+01 0.191E+01
   -.454E+01 0.202E+02 0.152E+02   0.779E+01 -.181E+02 -.171E+02   -.320E+01 -.201E+01 0.187E+01
   0.460E+00 0.192E+02 0.127E+02   0.103E+01 -.178E+02 -.144E+02   -.148E+01 -.146E+01 0.166E+01
   0.680E+02 0.673E+02 -.187E+02   -.810E+02 -.809E+02 0.252E+02   0.105E+02 0.111E+02 -.532E+01
   0.668E+02 0.671E+02 -.204E+02   -.781E+02 -.807E+02 0.269E+02   0.911E+01 0.111E+02 -.529E+01
   0.646E+02 0.660E+02 -.191E+02   -.774E+02 -.788E+02 0.257E+02   0.103E+02 0.105E+02 -.538E+01
   0.644E+02 0.645E+02 -.199E+02   -.770E+02 -.772E+02 0.265E+02   0.102E+02 0.103E+02 -.533E+01
   -.293E+02 0.946E+02 -.389E+02   0.160E+02 -.108E+03 0.456E+02   0.109E+02 0.113E+02 -.539E+01
   0.619E+02 0.666E+02 -.197E+02   -.749E+02 -.801E+02 0.264E+02   0.105E+02 0.109E+02 -.537E+01
   0.638E+02 0.593E+02 -.223E+02   -.765E+02 -.719E+02 0.290E+02   0.103E+02 0.102E+02 -.545E+01
   0.638E+02 0.640E+02 -.218E+02   -.766E+02 -.769E+02 0.284E+02   0.104E+02 0.104E+02 -.533E+01
   -.653E+02 -.649E+02 0.189E+02   0.782E+02 0.777E+02 -.255E+02   -.104E+02 -.104E+02 0.539E+01
   -.642E+02 -.715E+02 0.156E+02   0.771E+02 0.836E+02 -.222E+02   -.105E+02 -.986E+01 0.537E+01
   -.686E+02 -.653E+02 0.226E+02   0.815E+02 0.782E+02 -.289E+02   -.104E+02 -.105E+02 0.510E+01
   -.672E+02 -.508E+02 0.106E+02   0.791E+02 0.629E+02 -.170E+02   -.956E+01 -.979E+01 0.520E+01
   -.632E+02 -.602E+02 0.211E+02   0.759E+02 0.730E+02 -.277E+02   -.103E+02 -.103E+02 0.536E+01
   -.635E+02 -.685E+02 0.228E+02   0.761E+02 0.817E+02 -.297E+02   -.102E+02 -.107E+02 0.561E+01
   -.586E+02 -.691E+02 0.261E+02   0.708E+02 0.824E+02 -.330E+02   -.981E+01 -.108E+02 0.562E+01
   -.626E+02 -.637E+02 0.186E+02   0.754E+02 0.768E+02 -.251E+02   -.103E+02 -.106E+02 0.527E+01
   -.313E+02 -.580E+02 -.790E+02   0.387E+02 0.672E+02 0.948E+02   -.605E+01 -.744E+01 -.128E+02
   -.161E+02 -.453E+02 -.105E+03   0.217E+02 0.531E+02 0.122E+03   -.454E+01 -.630E+01 -.143E+02
   -.331E+02 -.422E+02 -.821E+02   0.404E+02 0.502E+02 0.981E+02   -.592E+01 -.643E+01 -.130E+02
   -.308E+02 -.515E+02 -.893E+02   0.377E+02 0.597E+02 0.106E+03   -.559E+01 -.661E+01 -.133E+02
   -.314E+02 -.507E+02 -.882E+02   0.388E+02 0.584E+02 0.105E+03   -.598E+01 -.621E+01 -.134E+02
   -.349E+02 -.455E+02 -.928E+02   0.425E+02 0.540E+02 0.109E+03   -.619E+01 -.687E+01 -.130E+02
   -.287E+02 -.452E+02 -.860E+02   0.358E+02 0.531E+02 0.102E+03   -.574E+01 -.638E+01 -.130E+02
   -.301E+02 -.479E+02 -.850E+02   0.375E+02 0.558E+02 0.101E+03   -.598E+01 -.636E+01 -.128E+02
   0.343E+02 0.434E+02 0.900E+02   -.413E+02 -.514E+02 -.106E+03   0.563E+01 0.652E+01 0.132E+02
   0.317E+02 0.473E+02 0.840E+02   -.389E+02 -.551E+02 -.100E+03   0.585E+01 0.630E+01 0.131E+02
   0.412E+02 0.609E+02 0.899E+02   -.483E+02 -.703E+02 -.105E+03   0.576E+01 0.769E+01 0.121E+02
   0.323E+02 0.457E+02 0.888E+02   -.401E+02 -.535E+02 -.105E+03   0.633E+01 0.631E+01 0.129E+02
   0.252E+02 0.402E+02 0.891E+02   -.324E+02 -.481E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.304E+02 0.473E+02 0.791E+02   -.379E+02 -.551E+02 -.951E+02   0.604E+01 0.631E+01 0.130E+02
   0.276E+02 0.505E+02 0.894E+02   -.350E+02 -.583E+02 -.105E+03   0.601E+01 0.632E+01 0.130E+02
   0.280E+02 0.480E+02 0.914E+02   -.343E+02 -.583E+02 -.106E+03   0.513E+01 0.832E+01 0.122E+02
   -.103E+03 -.401E+01 0.100E+02   0.121E+03 0.580E+01 -.124E+02   -.145E+02 -.146E+01 0.189E+01
   -.594E+02 -.104E+02 -.828E+02   0.783E+02 0.112E+02 0.810E+02   -.154E+02 -.613E+00 0.157E+01
   -.103E+03 -.858E+00 0.107E+02   0.121E+03 0.281E+01 -.132E+02   -.142E+02 -.159E+01 0.205E+01
   -.103E+03 -.294E+01 0.565E+01   0.120E+03 0.476E+01 -.792E+01   -.142E+02 -.149E+01 0.181E+01
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 -----------------------------------------------------------------------------------------------
   0.183E+00 -.173E+01 0.154E+01   0.234E-12 -.163E-12 -.211E-12   0.328E+00 0.113E+01 -.110E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59980      2.71568      4.97847         0.003435      0.027665     -0.004981
      1.61014     -1.00047     11.88357        -0.003605      0.000263      0.003913
      1.85082     10.11736      4.95434         0.020277     -0.016210     -0.001524
     -0.21654      6.48852     11.87316        -0.024333     -0.010590      0.002696
     10.92744      2.64904      4.98831        -0.000333      0.000727      0.003861
      8.94964     -0.96916     11.85445         0.003411      0.016894     -0.007114
      9.10493     10.13188      4.98952        -0.015421     -0.009966      0.003495
      7.19447      6.46920     11.83994         0.031669     -0.019627      0.003416
     -0.06558      1.22952      1.91614        -0.002237     -0.004091      0.012233
     -2.03760     -2.43484      8.79677        -0.000257      0.002278      0.001144
     -1.87014      8.70748      1.87699         0.002370     -0.007304     -0.000682
     -3.84886      5.08599      8.77977         0.002320     -0.002506     -0.005859
      7.27153      1.22720      1.91853         0.004736      0.001538      0.004093
      5.29513     -2.40804      8.81619         0.002929      0.002989      0.012783
      5.46937      8.73438      1.89237         0.001254     -0.002625     -0.002255
      3.48098      5.03017      8.76677         0.005837     -0.025033     -0.001800
      1.85388     -5.25303     12.34181        -0.005242     -0.000572      0.004545
      2.03419      5.94943      5.47000         0.001176      0.001417      0.000135
      0.05536      2.29435     12.33868         0.001128     -0.000775      0.000477
     11.18797     -1.59461      5.45780        -0.002889     -0.000159      0.000932
      9.20401     -5.19940     12.34874         0.001351      0.002089     -0.000414
      9.36196      5.93508      5.46135         0.001328      0.001558      0.000551
      7.38076      2.28242     12.34217        -0.000362      0.000658     -0.000288
     -0.29730      5.45142      1.41825         0.000690     -0.001344     -0.004107
     -2.27954      1.81268      8.29852        -0.001073     -0.000362      0.000579
     -2.12540     12.95822      1.38794        -0.002868     -0.002287     -0.002948
     -4.09171      9.30017      8.30064        -0.000953      0.003983     -0.001287
      7.02034      5.44424      1.42734        -0.000408     -0.000076     -0.000426
      5.04286      1.78456      8.30362         0.001709     -0.002878     -0.001944
      5.22620     12.96447      1.41902        -0.001681     -0.000808     -0.001234
      3.23790      9.35887      8.26618         0.006833      0.006323      0.002362
      3.82944      5.40240      1.17034        -0.003363     -0.008341      0.003855
      1.84116      1.76429      8.06257         0.007915     -0.000357     -0.003623
      2.03072     12.90028      1.17059        -0.009443     -0.001923     -0.000282
      0.03027      9.28687      8.03770         0.005489      0.001899      0.005248
     11.15856      5.39667      1.17022        -0.003920     -0.000050     -0.002125
      9.18537      1.74670      8.06233        -0.004292     -0.005057      0.000832
      9.34598     12.91555      1.16387         0.001829     -0.002151     -0.004605
      7.36891      9.24419      8.06002        -0.007755     -0.008102     -0.001270
     -0.28699     -1.50815      5.71877         0.001575     -0.004208     -0.009120
     -2.26897     -5.16929     12.56587        -0.001698      0.003601      0.001928
     -2.09611      5.98767      5.70476         0.004829      0.001634     -0.006537
     -4.07418      2.33779     12.58286        -0.000518     -0.001695      0.002808
      7.11580     -1.53070      5.71408         0.001233     -0.000537      0.004581
      5.03332     -5.17133     12.60151         0.000669      0.004642      0.003281
      5.22847      5.98519      5.71314         0.001618      0.001054     -0.000705
      3.24870      2.33939     12.58282         0.004972      0.000840     -0.002441
      3.77326      2.43091      1.05519        -0.013935      0.004375      0.009463
      1.74627     -1.22136      8.03038        -0.001140     -0.004362      0.000450
      1.97544      9.92589      1.07400        -0.002614     -0.004553     -0.001540
     -0.01782      6.29858      7.95615         0.006215      0.002545     -0.000614
     11.09678      2.40136      1.08276        -0.002478     -0.000156     -0.000043
      9.16992     -1.23219      7.96618        -0.004585      0.003200      0.007245
      9.30226      9.92685      1.07460         0.004295      0.001199     -0.002112
      7.31466      6.26817      7.95606        -0.004055      0.006547      0.005166
     -0.23117      1.46869      5.80854         0.013933      0.003153     -0.011538
     -2.22371     -2.18720     12.67777         0.004636     -0.004513      0.001115
     -2.05156      8.96629      5.80432         0.009192      0.005176     -0.001134
     -4.02385      5.31543     12.67841        -0.001132     -0.006106     -0.002684
      7.08959      1.45170      5.81598        -0.000350      0.000007      0.001493
      5.09912     -2.19400     12.69121         0.003193      0.000211     -0.006961
      5.29485      8.96919      5.79843        -0.000507     -0.003151      0.000463
      3.29376      5.31685     12.68346         0.002430      0.002122     -0.004324
      3.62270     -0.19420      2.67141        -0.011820     -0.001668     -0.000455
      1.63275     -3.85262      9.63448        -0.001114     -0.001114      0.002366
      1.83209      7.31925      2.74338         0.003710     -0.003320     -0.001011
     -0.15212      3.69294      9.62375         0.004870      0.002300     -0.002329
     10.95654     -0.20609      2.74608         0.004578      0.000257      0.001427
      8.98264     -3.84425      9.60626         0.002867      0.007876     -0.001789
      9.15640      7.31536      2.74358         0.010101      0.003903      0.004684
      7.17374      3.65767      9.62540        -0.000071     -0.002114      0.002132
     -0.09189      4.07356      4.13695         0.001787      0.004450     -0.000358
     -2.07540      0.42379     11.01173        -0.001372     -0.001738      0.005801
     -1.95499     11.56497      4.10726        -0.004227      0.003479     -0.009190
     -3.87902      7.92549     11.01316        -0.006094     -0.002824     -0.002071
      7.22637      4.06248      4.14490         0.004007      0.004592      0.005234
      5.24764      0.41324     11.02186         0.004957      0.000261     -0.005338
      5.48234     11.57365      4.12475        -0.002213     -0.001244      0.003789
      3.40309      7.93142     11.02774        -0.000988      0.000617     -0.000128
     -1.79895     -1.97724      5.84282        -0.002748      0.001858      0.000997
     -3.79738     -5.62146     12.70169        -0.001320      0.002678     -0.002227
     -3.62113      5.54461      5.84219         0.002092      0.005514      0.002053
     -5.60091      1.89648     12.72030        -0.001092      0.000441     -0.001505
      5.59875     -2.02460      5.87200        -0.001958      0.005158      0.003479
      3.51947     -5.63908     12.73108        -0.010382      0.001870      0.008000
      3.69985      5.54764      5.85482        -0.001025     -0.001271     -0.002736
      1.72258      1.90046     12.71908        -0.000143     -0.001145      0.000807
      5.35583      5.84119      1.03557         0.004516     -0.003208      0.003345
      3.37484      2.17776      7.92560        -0.003773      0.001463     -0.002149
      3.55440     13.34624      1.04549         0.001014      0.002101     -0.000287
      1.56660      9.70803      7.90800         0.001349      0.001598      0.008682
     12.68462      5.83898      1.03448         0.003078      0.002491     -0.003950
     10.70455      2.20696      7.91214         0.009874      0.001071     -0.000317
     10.86901     13.36677      1.01267        -0.003016     -0.001943     -0.006471
      8.89183      9.69153      7.92650         0.005637      0.001308     -0.000536
      3.89028      1.36686      2.28467        -0.003952     -0.001927      0.006525
      1.83659     -2.26238      9.26377        -0.002368      0.000104      0.002401
      2.09916      8.88457      2.31434         0.001963     -0.003252     -0.002295
      0.10167      5.26526      9.20511         0.001537     -0.004973      0.000134
     11.22431      1.36185      2.31950        -0.002412     -0.000180      0.000821
      9.27970     -2.28583      9.20054         0.007264      0.004891      0.000555
      9.41967      8.88252      2.31353         0.000729     -0.002775     -0.000392
      7.44083      5.22143      9.19185        -0.000560      0.001671     -0.002900
     -0.34656      2.50591      4.56490        -0.001950      0.000081      0.003634
     -2.34274     -1.14222     11.44125         0.002623      0.000908      0.000505
     -2.19038     10.01482      4.55954         0.007775      0.003570      0.003955
     -4.16069      6.36570     11.44844         0.004141     -0.001781     -0.007154
      6.96465      2.49614      4.57840         0.000668      0.000565     -0.001757
      4.97465     -1.15116     11.45295        -0.002749      0.000075      0.001489
      5.18843     10.01512      4.56057        -0.002504     -0.001502     -0.002177
      3.18167      6.37435     11.43875        -0.005290      0.003925     -0.000351
      5.03660      2.33725      0.10698         0.000040     -0.009787     -0.001191
      3.05259     -1.33653      7.11614        -0.000257     -0.009842     -0.000883
      3.23511      9.86126      0.11245         0.001165     -0.000429     -0.002764
      1.25041      6.22307      7.00314        -0.001074      0.001652      0.004749
     12.34743      2.28831      0.10091        -0.002486     -0.006643     -0.004328
     10.41820     -1.33004      6.99610         0.005093      0.005226     -0.005977
     10.56381      9.84491      0.11601         0.000863      0.000527      0.000934
      8.56947      6.20038      6.98973         0.003836     -0.000540     -0.003478
     -1.48929      1.54556      6.76875        -0.006849      0.003944      0.009975
     -3.48315     -2.11794     13.64172        -0.006883     -0.001919      0.001410
     -3.30719      9.04585      6.76588         0.000620      0.009677      0.003963
     -5.28854      5.38503     13.63493         0.000625      0.000000     -0.004692
      5.82025      1.51167      6.76784         0.003992     -0.002149     -0.006008
      3.84609     -2.12586     13.65879        -0.005816      0.002430      0.004601
      4.02630      9.06427      6.75249        -0.001811     -0.000355      0.003656
      2.03174      5.41548     13.63405        -0.009939     -0.000770      0.004255
      4.85721     -1.08399      2.12129         0.000718     -0.007445     -0.008020
      2.87899     -4.67267      8.96904        -0.000500     -0.002419      0.007414
      3.05729      6.44629      2.11851        -0.000105     -0.000715      0.008390
      1.08587      2.84092      8.98729         0.000317     -0.001648      0.005954
     12.18295     -1.07400      2.11472        -0.003210      0.003219      0.003984
     10.19332     -4.74849      9.00983        -0.003120      0.003504     -0.002284
     10.38367      6.43957      2.11838        -0.000662     -0.002206     -0.000477
      8.40273      2.78033      9.01375         0.002271      0.003485      0.002059
     -1.32393      4.93995      4.75854         0.001235      0.009657     -0.004728
     -3.30669      1.28986     11.63573         0.002435     -0.005299     -0.002524
     -3.09796     12.48810      4.77294        -0.003177      0.008967     -0.001715
     -5.10189      8.81555     11.62525         0.006986     -0.012140     -0.004453
      5.99445      4.93059      4.76990         0.002638     -0.003670     -0.003617
      4.02217      1.29360     11.63637        -0.007406      0.007919      0.001886
      4.28173     12.47747      4.75384        -0.004946     -0.004250      0.001321
      2.20991      8.81302     11.64982        -0.007701      0.000940      0.006862
      3.68985     -0.20557      4.29653        -0.003729     -0.002223     -0.000287
      1.73825     -3.92506     11.22601        -0.005751     -0.001974      0.006142
      1.92008      7.27849      4.34285        -0.000333      0.002517      0.001231
     -0.06139      3.63320     11.22123         0.001032     -0.000345     -0.000572
     11.04551     -0.25975      4.34246        -0.004232      0.000355     -0.001687
      9.03414     -3.90899     11.20845         0.000399      0.001561     -0.001947
      9.24518      7.27010      4.34163        -0.000414      0.000902     -0.002902
      7.25174      3.61858     11.22467         0.000045      0.001194     -0.004875
     -0.17419      4.11596      2.53758        -0.001012      0.001792     -0.002116
     -2.15685      0.47501      9.41391        -0.001120      0.000464     -0.002435
     -2.02131     11.63051      2.51940        -0.002818     -0.002723     -0.002549
     -3.95839      7.96501      9.41567        -0.002409      0.000223      0.000069
      7.13493      4.10742      2.54656         0.000644     -0.000177     -0.002573
      5.16609      0.45107      9.42240        -0.000543     -0.000712      0.001642
      5.38233     11.62523      2.52856        -0.006369      0.001811     -0.004169
      3.39798      8.03221      9.42890         0.007174      0.006480      0.004487
      3.66945      3.89154      1.75514         0.000656     -0.006561      0.003515
      1.65295      0.26497      8.67141         0.003049     -0.004544     -0.005736
      1.86031     11.39886      1.76343        -0.000972     -0.000000     -0.001006
     -0.13385      7.78125      8.62580         0.004229     -0.001913      0.006317
     11.01314      3.87983      1.74486         0.005355      0.001392     -0.004990
      9.06158      0.23564      8.65240        -0.002669      0.004851     -0.000507
      9.19894     11.40711      1.74633        -0.001345      0.001615     -0.002005
      7.20279      7.73850      8.64937        -0.001038      0.002297     -0.003780
     -0.12100     -0.00733      5.12636        -0.003295      0.007192      0.002424
     -2.12401     -3.65978     11.98515         0.003634     -0.004623      0.000343
     -1.93521      7.49882      5.11905         0.002503      0.007357      0.002492
     -3.90849      3.84557     11.99638         0.000552      0.001750     -0.001773
      7.20362     -0.02144      5.12653         0.005987     -0.000676     -0.002563
      5.20276     -3.67199     12.00822        -0.003849     -0.002255      0.002909
      5.38799      7.49310      5.12614         0.001808     -0.000664     -0.001182
      3.40386      3.85176     11.99484        -0.002387      0.002017     -0.000524
      1.31252      4.54265      4.73296        -0.001301      0.002981     -0.000870
     -0.66952      0.88856     11.60504         0.000334     -0.002245     -0.000109
     -0.49726     11.99309      4.68278         0.003479      0.005877     -0.007529
     -2.47033      8.37547     11.61195         0.001907     -0.000590     -0.000704
      8.63542      4.52816      4.72883        -0.000338     -0.000141     -0.000692
      6.65790      0.87340     11.60885        -0.003698      0.000776     -0.002710
      6.89500     12.02032      4.71615        -0.006421      0.000184     -0.000882
      4.84124      8.41210     11.59142        -0.005136      0.000379      0.005050
      2.21234     -0.67505      2.12488        -0.002228      0.000314     -0.001340
      0.23569     -4.33244      9.03650        -0.001919      0.001450      0.001635
      0.42226      6.85727      2.15698         0.001060     -0.002617     -0.002581
     -1.55492      3.22030      9.03159         0.000209     -0.002190      0.000988
      9.54766     -0.66280      2.15314        -0.003466     -0.002749     -0.002705
      7.56648     -4.28716      9.01485         0.002554      0.011410     -0.007542
      7.74709      6.85075      2.15911        -0.004688     -0.002886     -0.002080
      5.76650      3.19418      9.03187         0.001976     -0.002477     -0.002155
      1.17103      1.76714      6.57802        -0.002199      0.004680     -0.002165
     -0.82398     -1.88573     13.44919        -0.001763     -0.004051      0.006772
     -0.64957      9.30923      6.55547         0.005821      0.001867      0.006756
     -2.62966      5.63448     13.45500         0.003357     -0.003625      0.000851
      8.48546      1.75449      6.59019        -0.000801      0.003935     -0.000462
      6.50469     -1.89059     13.45037         0.000514      0.002000     -0.001644
      6.68513      9.27184      6.58238        -0.000327      0.000541     -0.002266
      4.69035      5.64754     13.44245        -0.007284      0.001761     -0.002598
      2.37461      2.11411      0.29059         0.001225     -0.002327      0.003708
      0.39138     -1.53377      7.19808        -0.000812     -0.000880      0.000899
      0.57599      9.61823      0.30562         0.000842     -0.001625      0.000827
     -1.40948      5.97568      7.18205         0.005400      0.002631      0.000209
      9.69960      2.09310      0.31227        -0.005698      0.000476      0.003514
      7.77499     -1.54154      7.19615         0.000165      0.001913     -0.001285
      7.90256      9.62591      0.30253         0.000003      0.000426     -0.002889
      5.91068      5.96336      7.19263         0.000296     -0.001274     -0.000805
      3.85265     -1.58028      5.49145         0.000239     -0.000437     -0.000427
 -----------------------------------------------------------------------------------
    total drift:                                0.014643      0.018991     -0.020886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18934862 eV

  energy  without entropy=    -2095.16113914  energy(sigma->0) =    -2095.17524388

 d Force = 0.2411794E-03[ 0.173E-03, 0.310E-03]  d Energy = 0.2461906E-03-0.501E-05
 d Force =-0.1203178E+00[-0.121E+00,-0.120E+00]  d Ewald  =-0.1203170E+00-0.781E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9389: real time      2.9512


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.671E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4112
 eigenvalue spectrum of G is  3.8732  0.1801  0.1801


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0787
    FEWALD:  cpu time      0.0124: real time      0.0124
    ORTHCH:  cpu time      0.7340: real time      0.7375
    POTLOK:  cpu time      2.9322: real time      2.9449
    EDDIAG:  cpu time     83.1284: real time     83.5700
    CHARGE:  cpu time      0.2564: real time      0.2576
 writing wavefunctions
     LOOP+:  cpu time   1769.6550: real time   1787.6675


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2454
    SETDIJ:  cpu time      2.6897: real time      2.7031
    TRIAL :  cpu time     85.5858: real time     86.0788
    CORREC:  cpu time     87.1715: real time     87.7522
    CHARGE:  cpu time      0.2644: real time      0.2664
    --------------------------------------------
      LOOP:  cpu time    175.9702: real time    177.0612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2186784E-02  (-0.1972077E-02)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9851714 magnetization       3.5730086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.15032739
  -exchange      EXHF   =      4799.97454794
  -V(xc)+E(xc)   XCENC  =      1967.00845011
  PAW double counting   =    318906.86587169  -318029.34911998
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19918800
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18716136 eV

  energy without entropy =    -2095.15895189  energy(sigma->0) =    -2095.17305662
  exchange ACFDT corr.  =        -0.61884232  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2457
    SETDIJ:  cpu time      2.6937: real time      2.7046
    TRIAL :  cpu time     88.9579: real time     90.6842
    CORREC:  cpu time     88.1806: real time     89.2052
    CHARGE:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    180.3451: real time    183.1121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1973973E-02  (-0.3908601E-03)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853453 magnetization       3.5730339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.10607777
  -exchange      EXHF   =      4799.97201446
  -V(xc)+E(xc)   XCENC  =      1967.00718211
  PAW double counting   =    318902.25717060  -318024.73821370
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24381529
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18913534 eV

  energy without entropy =    -2095.16092586  energy(sigma->0) =    -2095.17503060
  exchange ACFDT corr.  =        -0.61896679  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2423
    SETDIJ:  cpu time      2.6926: real time      2.7035
    TRIAL :  cpu time     85.4887: real time     86.0077
    CORREC:  cpu time     86.8410: real time     87.2974
    CHARGE:  cpu time      0.2575: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.5330: real time    176.5244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3909266E-03  (-0.6043365E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853288 magnetization       3.5730196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.13506888
  -exchange      EXHF   =      4799.97385420
  -V(xc)+E(xc)   XCENC  =      1967.00814142
  PAW double counting   =    318904.11859603  -318026.60151937
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21613393
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18952626 eV

  energy without entropy =    -2095.16131678  energy(sigma->0) =    -2095.17542152
  exchange ACFDT corr.  =        -0.61895743  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2428
    SETDIJ:  cpu time      2.6888: real time      2.6995
    TRIAL :  cpu time     85.5476: real time     86.0035
    CORREC:  cpu time     86.7987: real time     87.2344
    CHARGE:  cpu time      0.2580: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.5355: real time    176.4520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6039488E-04  (-0.1486555E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853035 magnetization       3.5730326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.13423571
  -exchange      EXHF   =      4799.97391001
  -V(xc)+E(xc)   XCENC  =      1967.00814313
  PAW double counting   =    318904.42845457  -318026.91080962
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21765330
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18958666 eV

  energy without entropy =    -2095.16137718  energy(sigma->0) =    -2095.17548192
  exchange ACFDT corr.  =        -0.61896487  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2434
    SETDIJ:  cpu time      2.6940: real time      2.7051
    TRIAL :  cpu time     85.6817: real time     86.1352
    CORREC:  cpu time     86.8521: real time     87.3152
    CHARGE:  cpu time      0.2611: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    175.7320: real time    176.6748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485802E-04  (-0.3762268E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853051 magnetization       3.5730432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.13220065
  -exchange      EXHF   =      4799.97374498
  -V(xc)+E(xc)   XCENC  =      1967.00805662
  PAW double counting   =    318904.00317172  -318026.48556928
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21940916
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18960152 eV

  energy without entropy =    -2095.16139204  energy(sigma->0) =    -2095.17549678
  exchange ACFDT corr.  =        -0.61898081  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2447
    SETDIJ:  cpu time      2.6932: real time      2.7043
    TRIAL :  cpu time     85.5109: real time     85.9952
    CORREC:  cpu time     86.7320: real time     87.1854
    CHARGE:  cpu time      0.2519: real time      0.2530
    --------------------------------------------
      LOOP:  cpu time    175.4325: real time    176.3965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3756307E-05  (-0.1280093E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853052 magnetization       3.5730447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.13156737
  -exchange      EXHF   =      4799.97374469
  -V(xc)+E(xc)   XCENC  =      1967.00805746
  PAW double counting   =    318903.52312461  -318026.00569210
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21987682
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18960527 eV

  energy without entropy =    -2095.16139579  energy(sigma->0) =    -2095.17550053
  exchange ACFDT corr.  =        -0.61899214  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6963: real time      2.7087
    TRIAL :  cpu time     87.3775: real time     87.8527
    CORREC:  cpu time     86.6354: real time     87.1098
    CHARGE:  cpu time      0.2571: real time      0.2583
    --------------------------------------------
      LOOP:  cpu time    177.2110: real time    178.1878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277431E-05  (-0.5236145E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853003 magnetization       3.5730430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.13227799
  -exchange      EXHF   =      4799.97385428
  -V(xc)+E(xc)   XCENC  =      1967.00810754
  PAW double counting   =    318903.25308148  -318025.73563668
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21933944
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18960655 eV

  energy without entropy =    -2095.16139707  energy(sigma->0) =    -2095.17550181
  exchange ACFDT corr.  =        -0.61900140  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2461
    SETDIJ:  cpu time      2.6881: real time      2.6997
    TRIAL :  cpu time     95.1496: real time     95.6926
    CORREC:  cpu time     86.5166: real time     86.9686
    EDDIAG:  cpu time     83.1118: real time     83.5481
    CHARGE:  cpu time      0.2879: real time      0.2893
    --------------------------------------------
      LOOP:  cpu time    267.9995: real time    269.4580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5240026E-06  (-0.2594806E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9852967 magnetization       3.5730427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.08690536
  -Hartree energ DENC   =    -27113.13263280
  -exchange      EXHF   =      4799.97385666
  -V(xc)+E(xc)   XCENC  =      1967.00812435
  PAW double counting   =    318903.23518697  -318025.71770239
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21907973
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18960707 eV

  energy without entropy =    -2095.16139760  energy(sigma->0) =    -2095.17550234
  exchange ACFDT corr.  =        -0.61901059  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9283


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2718       2  -5.0968       3  -5.2806       4  -5.1702       5  -5.1268
       6  -5.1743       7  -5.1366       8  -5.2752       9  -5.2539      10  -5.1536
      11  -5.1700      12  -5.0933      13  -5.1961      14  -5.2145      15  -5.1105
      16  -5.2696      17 -70.7255      18 -70.7490      19 -70.6981      20 -70.7314
      21 -71.2071      22 -70.6913      23 -70.7060      24 -70.7337      25 -70.6905
      26 -70.8872      27 -70.7361      28 -70.7028      29 -70.7382      30 -70.7800
      31 -71.0792      32 -81.9796      33 -82.0291      34 -82.0828      35 -82.0995
      36 -82.0054      37 -81.9656      38 -82.0294      39 -82.0198      40 -82.0978
      41 -82.0831      42 -81.9710      43 -81.9479      44 -82.0696      45 -82.1558
      46 -81.9876      47 -81.9804      48 -82.0602      49 -82.1365      50 -81.9640
      51 -81.9922      52 -82.1428      53 -81.9949      54 -81.9557      55 -81.9601
      56 -81.9806      57 -81.9792      58 -82.0910      59 -82.0103      60 -81.9987
      61 -81.9867      62 -82.0416      63 -82.1291      64 -82.0228      65 -81.6593
      66 -81.6273      67 -81.6194      68 -81.6586      69 -81.8230      70 -81.6060
      71 -81.6198      72 -81.6281      73 -81.5753      74 -82.0639      75 -81.6537
      76 -81.6148      77 -81.6233      78 -81.6630      79 -82.2866      80 -63.4584
      81 -63.6329      82 -63.3756      83 -63.3882      84 -63.8221      85 -63.5212
      86 -63.4309      87 -63.3800      88 -63.3938      89 -63.4464      90 -63.4776
      91 -63.6062      92 -63.4216      93 -63.3755      94 -63.4992      95 -63.4281
      96 -64.5124      97 -64.3315      98 -64.2382      99 -64.2361     100 -64.3121
     101 -64.3612     102 -64.2141     103 -64.2331     104 -64.2417     105 -64.2093
     106 -64.5645     107 -64.2678     108 -64.2386     109 -64.2461     110 -64.2911
     111 -64.6668     112 -63.3832     113 -63.8716     114 -63.2966     115 -63.3455
     116 -63.7231     117 -63.3457     118 -63.2938     119 -63.2949     120 -63.3058
     121 -63.3313     122 -63.3790     123 -63.4085     124 -63.3491     125 -63.3082
     126 -63.4827     127 -63.4083     128 -64.3886     129 -64.2028     130 -64.1208
     131 -64.1478     132 -64.1597     133 -64.2396     134 -64.1223     135 -64.1067
     136 -64.1108     137 -64.0792     138 -64.4350     139 -64.1860     140 -64.1240
     141 -64.1166     142 -64.2086     143 -64.5720     144 -64.2997     145 -63.1049
     146 -63.1123     147 -63.0807     148 -63.1140     149 -63.4546     150 -63.0600
     151 -63.0907     152 -63.1044     153 -63.0433     154 -63.4099     155 -63.1046
     156 -63.0757     157 -63.1009     158 -63.1276     159 -64.1069     160 -64.1798
     161 -64.2636     162 -64.1761     163 -64.1806     164 -64.2242     165 -64.1441
     166 -64.1399     167 -64.1531     168 -64.2005     169 -64.1729     170 -64.1617
     171 -64.1237     172 -64.2143     173 -64.2202     174 -64.1531     175 -64.1985
     176 -63.0991     177 -63.0344     178 -64.3632     179 -63.1231     180 -63.0582
     181 -63.0749     182 -63.1146     183 -64.5878     184 -63.3996     185 -63.1092
     186 -63.0865     187 -63.0560     188 -63.1162     189 -63.3529     190 -63.0491
     191 -63.0946     192 -64.2414     193 -64.2117     194 -64.3111     195 -64.2893
     196 -64.2165     197 -64.2164     198 -64.2605     199 -64.3122     200 -64.3036
     201 -64.3773     202 -64.1886     203 -64.2006     204 -64.3740     205 -64.2828
     206 -64.1920     207 -64.2072     208 -42.7094



 E-fermi :  -1.2664     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2412406678

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8192      1.00000
      2     -23.7535      1.00000
      3     -23.7165      1.00000
      4     -23.6947      1.00000
      5     -23.5953      1.00000
      6     -23.5862      1.00000
      7     -23.5533      1.00000
      8     -23.5487      1.00000
      9     -23.4686      1.00000
     10     -23.3768      1.00000
     11     -23.3373      1.00000
     12     -23.2861      1.00000
     13     -23.2724      1.00000
     14     -23.2546      1.00000
     15     -23.2444      1.00000
     16     -23.2237      1.00000
     17     -23.0493      1.00000
     18     -23.0286      1.00000
     19     -23.0147      1.00000
     20     -22.9960      1.00000
     21     -22.9907      1.00000
     22     -22.9817      1.00000
     23     -22.9631      1.00000
     24     -22.9564      1.00000
     25     -22.9519      1.00000
     26     -22.9442      1.00000
     27     -22.9290      1.00000
     28     -22.9250      1.00000
     29     -22.7026      1.00000
     30     -22.6209      1.00000
     31     -22.5767      1.00000
     32     -22.5474      1.00000
     33     -22.4490      1.00000
     34     -22.3999      1.00000
     35     -22.3706      1.00000
     36     -22.3442      1.00000
     37     -22.3381      1.00000
     38     -22.3369      1.00000
     39     -22.3160      1.00000
     40     -22.3103      1.00000
     41     -22.2969      1.00000
     42     -22.2882      1.00000
     43     -22.2732      1.00000
     44     -22.2591      1.00000
     45     -22.1408      1.00000
     46     -21.9762      1.00000
     47     -21.9405      1.00000
     48     -21.9049      1.00000
     49     -21.8626      1.00000
     50     -21.8557      1.00000
     51     -21.8551      1.00000
     52     -21.8342      1.00000
     53     -21.8216      1.00000
     54     -21.8174      1.00000
     55     -21.8161      1.00000
     56     -21.8141      1.00000
     57     -21.8089      1.00000
     58     -21.7974      1.00000
     59     -21.7944      1.00000
     60     -21.7887      1.00000
     61     -21.7870      1.00000
     62     -21.7752      1.00000
     63     -21.7626      1.00000
     64     -21.7550      1.00000
     65     -21.7463      1.00000
     66     -21.7429      1.00000
     67     -21.7347      1.00000
     68     -21.5998      1.00000
     69     -21.5825      1.00000
     70     -21.5213      1.00000
     71     -21.4952      1.00000
     72     -21.4806      1.00000
     73     -21.4500      1.00000
     74     -21.4372      1.00000
     75     -21.4105      1.00000
     76     -21.4042      1.00000
     77     -21.3839      1.00000
     78     -21.3733      1.00000
     79     -21.3627      1.00000
     80     -21.3556      1.00000
     81     -21.3241      1.00000
     82     -21.3187      1.00000
     83     -21.2854      1.00000
     84     -21.2849      1.00000
     85     -21.2791      1.00000
     86     -21.2642      1.00000
     87     -21.2389      1.00000
     88     -21.1535      1.00000
     89     -21.1439      1.00000
     90     -21.0872      1.00000
     91     -21.0800      1.00000
     92     -21.0685      1.00000
     93     -21.0498      1.00000
     94     -21.0452      1.00000
     95     -21.0295      1.00000
     96     -21.0117      1.00000
     97     -21.0005      1.00000
     98     -20.9879      1.00000
     99     -20.9820      1.00000
    100     -20.9744      1.00000
    101     -20.9701      1.00000
    102     -20.9620      1.00000
    103     -20.9553      1.00000
    104     -20.9524      1.00000
    105     -20.9318      1.00000
    106     -20.9133      1.00000
    107     -20.9110      1.00000
    108     -20.9048      1.00000
    109     -20.8938      1.00000
    110     -20.8857      1.00000
    111     -20.8784      1.00000
    112     -20.8762      1.00000
    113     -20.8706      1.00000
    114     -20.8681      1.00000
    115     -20.8322      1.00000
    116     -20.8194      1.00000
    117     -20.7320      1.00000
    118     -20.7271      1.00000
    119     -20.6940      1.00000
    120     -20.6825      1.00000
    121     -20.6525      1.00000
    122     -20.6465      1.00000
    123     -20.5429      1.00000
    124     -20.5427      1.00000
    125     -20.5193      1.00000
    126     -20.5112      1.00000
    127     -20.4800      1.00000
    128     -20.4720      1.00000
    129     -13.5582      1.00000
    130     -13.5566      1.00000
    131     -13.5500      1.00000
    132     -13.5420      1.00000
    133     -13.5312      1.00000
    134     -13.5310      1.00000
    135     -13.5232      1.00000
    136     -13.5210      1.00000
    137     -13.5127      1.00000
    138     -13.5013      1.00000
    139     -13.4991      1.00000
    140     -13.4942      1.00000
    141     -13.4887      1.00000
    142     -13.4845      1.00000
    143     -13.4784      1.00000
    144     -13.4755      1.00000
    145     -13.4686      1.00000
    146     -13.4583      1.00000
    147     -13.4576      1.00000
    148     -13.4538      1.00000
    149     -13.4512      1.00000
    150     -13.4482      1.00000
    151     -13.4359      1.00000
    152     -13.4291      1.00000
    153     -13.4269      1.00000
    154     -13.4252      1.00000
    155     -13.4233      1.00000
    156     -13.4177      1.00000
    157     -13.4087      1.00000
    158     -13.4048      1.00000
    159     -13.3969      1.00000
    160     -13.3922      1.00000
    161     -13.3888      1.00000
    162     -13.3853      1.00000
    163     -13.3816      1.00000
    164     -13.3778      1.00000
    165     -13.3743      1.00000
    166     -13.3735      1.00000
    167     -13.3724      1.00000
    168     -13.3676      1.00000
    169     -13.3564      1.00000
    170     -13.3510      1.00000
    171     -13.3470      1.00000
    172     -13.3374      1.00000
    173     -13.3312      1.00000
    174     -13.3168      1.00000
    175     -13.3025      1.00000
    176     -13.2974      1.00000
    177     -11.5765      1.00000
    178     -11.4703      1.00000
    179     -11.3955      1.00000
    180     -11.3699      1.00000
    181     -10.9641      1.00000
    182     -10.9549      1.00000
    183     -10.8617      1.00000
    184     -10.8394      1.00000
    185     -10.8210      1.00000
    186     -10.8047      1.00000
    187     -10.7503      1.00000
    188     -10.7182      1.00000
    189     -10.6774      1.00000
    190     -10.6046      1.00000
    191     -10.5686      1.00000
    192     -10.5213      1.00000
    193     -10.2152      1.00000
    194     -10.1572      1.00000
    195     -10.1256      1.00000
    196     -10.0989      1.00000
    197     -10.0408      1.00000
    198     -10.0019      1.00000
    199      -9.9666      1.00000
    200      -9.9630      1.00000
    201      -9.9320      1.00000
    202      -9.8325      1.00000
    203      -9.8040      1.00000
    204      -9.7725      1.00000
    205      -9.5496      1.00000
    206      -9.4781      1.00000
    207      -9.3154      1.00000
    208      -9.2653      1.00000
    209      -9.0660      1.00000
    210      -9.0434      1.00000
    211      -9.0267      1.00000
    212      -8.9350      1.00000
    213      -8.8919      1.00000
    214      -8.8445      1.00000
    215      -8.8338      1.00000
    216      -8.8077      1.00000
    217      -8.8066      1.00000
    218      -8.7809      1.00000
    219      -8.7600      1.00000
    220      -8.7442      1.00000
    221      -8.6408      1.00000
    222      -8.5756      1.00000
    223      -8.4733      1.00000
    224      -8.4026      1.00000
    225      -8.3553      1.00000
    226      -8.1995      1.00000
    227      -8.1864      1.00000
    228      -8.1447      1.00000
    229      -8.0602      1.00000
    230      -8.0383      1.00000
    231      -7.9919      1.00000
    232      -7.9837      1.00000
    233      -7.9712      1.00000
    234      -7.9470      1.00000
    235      -7.9115      1.00000
    236      -7.8995      1.00000
    237      -7.8888      1.00000
    238      -7.8611      1.00000
    239      -7.8381      1.00000
    240      -7.8193      1.00000
    241      -7.8053      1.00000
    242      -7.7853      1.00000
    243      -7.7715      1.00000
    244      -7.7157      1.00000
    245      -7.7136      1.00000
    246      -7.6904      1.00000
    247      -7.6632      1.00000
    248      -7.6379      1.00000
    249      -7.5907      1.00000
    250      -7.5541      1.00000
    251      -7.5385      1.00000
    252      -7.5257      1.00000
    253      -7.5161      1.00000
    254      -7.4687      1.00000
    255      -7.4458      1.00000
    256      -7.4037      1.00000
    257      -7.3981      1.00000
    258      -7.3921      1.00000
    259      -7.3410      1.00000
    260      -7.3328      1.00000
    261      -7.2827      1.00000
    262      -7.2033      1.00000
    263      -6.8902      1.00000
    264      -6.8556      1.00000
    265      -6.8352      1.00000
    266      -6.8013      1.00000
    267      -6.7747      1.00000
    268      -6.7711      1.00000
    269      -6.7429      1.00000
    270      -6.7362      1.00000
    271      -6.7010      1.00000
    272      -6.6956      1.00000
    273      -6.6762      1.00000
    274      -6.6531      1.00000
    275      -6.6400      1.00000
    276      -6.5977      1.00000
    277      -6.5961      1.00000
    278      -6.5675      1.00000
    279      -6.5492      1.00000
    280      -6.5430      1.00000
    281      -6.5179      1.00000
    282      -6.4837      1.00000
    283      -6.4649      1.00000
    284      -6.4312      1.00000
    285      -6.4120      1.00000
    286      -6.3975      1.00000
    287      -6.3867      1.00000
    288      -6.3688      1.00000
    289      -6.3592      1.00000
    290      -6.3139      1.00000
    291      -6.2879      1.00000
    292      -6.2829      1.00000
    293      -6.2480      1.00000
    294      -6.2212      1.00000
    295      -6.2038      1.00000
    296      -6.1851      1.00000
    297      -6.1808      1.00000
    298      -6.1682      1.00000
    299      -6.1408      1.00000
    300      -6.1263      1.00000
    301      -6.1102      1.00000
    302      -6.0698      1.00000
    303      -6.0692      1.00000
    304      -6.0488      1.00000
    305      -6.0286      1.00000
    306      -6.0129      1.00000
    307      -5.9939      1.00000
    308      -5.9598      1.00000
    309      -5.9136      1.00000
    310      -5.8676      1.00000
    311      -5.8340      1.00000
    312      -5.7929      1.00000
    313      -5.7662      1.00000
    314      -5.7415      1.00000
    315      -5.7304      1.00000
    316      -5.7021      1.00000
    317      -5.6786      1.00000
    318      -5.5747      1.00000
    319      -5.5542      1.00000
    320      -5.5182      1.00000
    321      -5.5091      1.00000
    322      -5.4268      1.00000
    323      -5.4028      1.00000
    324      -5.3940      1.00000
    325      -5.3650      1.00000
    326      -5.3455      1.00000
    327      -5.3393      1.00000
    328      -5.2954      1.00000
    329      -5.2872      1.00000
    330      -5.2715      1.00000
    331      -5.2391      1.00000
    332      -5.2044      1.00000
    333      -5.1990      1.00000
    334      -5.1656      1.00000
    335      -5.1572      1.00000
    336      -5.1120      1.00000
    337      -5.1069      1.00000
    338      -5.0797      1.00000
    339      -5.0674      1.00000
    340      -5.0430      1.00000
    341      -4.9933      1.00000
    342      -4.9815      1.00000
    343      -4.9701      1.00000
    344      -4.9530      1.00000
    345      -4.9396      1.00000
    346      -4.9261      1.00000
    347      -4.9107      1.00000
    348      -4.9042      1.00000
    349      -4.9006      1.00000
    350      -4.8694      1.00000
    351      -4.8539      1.00000
    352      -4.8340      1.00000
    353      -4.8208      1.00000
    354      -4.8121      1.00000
    355      -4.8060      1.00000
    356      -4.7831      1.00000
    357      -4.7820      1.00000
    358      -4.7593      1.00000
    359      -4.7446      1.00000
    360      -4.7262      1.00000
    361      -4.7030      1.00000
    362      -4.6888      1.00000
    363      -4.6821      1.00000
    364      -4.6727      1.00000
    365      -4.6623      1.00000
    366      -4.6555      1.00000
    367      -4.6450      1.00000
    368      -4.6114      1.00000
    369      -4.5952      1.00000
    370      -4.5789      1.00000
    371      -4.5625      1.00000
    372      -4.5534      1.00000
    373      -4.5439      1.00000
    374      -4.5334      1.00000
    375      -4.5188      1.00000
    376      -4.4970      1.00000
    377      -4.4772      1.00000
    378      -4.4735      1.00000
    379      -4.4650      1.00000
    380      -4.4595      1.00000
    381      -4.4392      1.00000
    382      -4.4309      1.00000
    383      -4.4252      1.00000
    384      -4.4034      1.00000
    385      -4.3991      1.00000
    386      -4.3955      1.00000
    387      -4.3740      1.00000
    388      -4.3590      1.00000
    389      -4.3365      1.00000
    390      -4.3186      1.00000
    391      -4.3120      1.00000
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    768      12.3777      0.00000
 Fermi energy:        -1.2664126026

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7839      1.00000
      2     -23.7504      1.00000
      3     -23.7180      1.00000
      4     -23.6892      1.00000
      5     -23.5888      1.00000
      6     -23.5846      1.00000
      7     -23.5532      1.00000
      8     -23.5445      1.00000
      9     -23.4178      1.00000
     10     -23.3851      1.00000
     11     -23.3420      1.00000
     12     -23.2830      1.00000
     13     -23.2656      1.00000
     14     -23.2508      1.00000
     15     -23.2407      1.00000
     16     -23.2198      1.00000
     17     -23.0403      1.00000
     18     -23.0215      1.00000
     19     -23.0075      1.00000
     20     -22.9990      1.00000
     21     -22.9924      1.00000
     22     -22.9770      1.00000
     23     -22.9584      1.00000
     24     -22.9546      1.00000
     25     -22.9493      1.00000
     26     -22.9407      1.00000
     27     -22.9263      1.00000
     28     -22.9197      1.00000
     29     -22.6383      1.00000
     30     -22.6161      1.00000
     31     -22.5771      1.00000
     32     -22.5421      1.00000
     33     -22.4315      1.00000
     34     -22.3842      1.00000
     35     -22.3612      1.00000
     36     -22.3410      1.00000
     37     -22.3336      1.00000
     38     -22.3318      1.00000
     39     -22.3121      1.00000
     40     -22.3084      1.00000
     41     -22.2989      1.00000
     42     -22.2862      1.00000
     43     -22.2729      1.00000
     44     -22.2503      1.00000
     45     -21.9675      1.00000
     46     -21.9476      1.00000
     47     -21.9112      1.00000
     48     -21.8638      1.00000
     49     -21.8621      1.00000
     50     -21.8506      1.00000
     51     -21.8396      1.00000
     52     -21.8217      1.00000
     53     -21.8182      1.00000
     54     -21.8157      1.00000
     55     -21.8143      1.00000
     56     -21.8095      1.00000
     57     -21.7970      1.00000
     58     -21.7942      1.00000
     59     -21.7884      1.00000
     60     -21.7868      1.00000
     61     -21.7744      1.00000
     62     -21.7576      1.00000
     63     -21.7463      1.00000
     64     -21.7428      1.00000
     65     -21.7377      1.00000
     66     -21.7348      1.00000
     67     -21.6107      1.00000
     68     -21.5749      1.00000
     69     -21.5411      1.00000
     70     -21.4908      1.00000
     71     -21.4691      1.00000
     72     -21.4461      1.00000
     73     -21.4255      1.00000
     74     -21.4107      1.00000
     75     -21.3819      1.00000
     76     -21.3694      1.00000
     77     -21.3641      1.00000
     78     -21.3272      1.00000
     79     -21.3216      1.00000
     80     -21.2853      1.00000
     81     -21.2825      1.00000
     82     -21.2717      1.00000
     83     -21.2489      1.00000
     84     -21.2270      1.00000
     85     -21.1700      1.00000
     86     -21.1648      1.00000
     87     -21.1432      1.00000
     88     -21.1261      1.00000
     89     -21.0973      1.00000
     90     -21.0769      1.00000
     91     -21.0679      1.00000
     92     -21.0625      1.00000
     93     -21.0454      1.00000
     94     -21.0434      1.00000
     95     -21.0108      1.00000
     96     -21.0003      1.00000
     97     -20.9980      1.00000
     98     -20.9819      1.00000
     99     -20.9769      1.00000
    100     -20.9727      1.00000
    101     -20.9697      1.00000
    102     -20.9601      1.00000
    103     -20.9520      1.00000
    104     -20.9463      1.00000
    105     -20.9160      1.00000
    106     -20.9130      1.00000
    107     -20.9106      1.00000
    108     -20.8969      1.00000
    109     -20.8923      1.00000
    110     -20.8812      1.00000
    111     -20.8761      1.00000
    112     -20.8705      1.00000
    113     -20.8680      1.00000
    114     -20.8328      1.00000
    115     -20.8319      1.00000
    116     -20.8192      1.00000
    117     -20.7316      1.00000
    118     -20.7270      1.00000
    119     -20.6931      1.00000
    120     -20.6825      1.00000
    121     -20.6525      1.00000
    122     -20.6465      1.00000
    123     -20.5427      1.00000
    124     -20.5425      1.00000
    125     -20.5184      1.00000
    126     -20.5113      1.00000
    127     -20.4800      1.00000
    128     -20.4720      1.00000
    129     -13.5586      1.00000
    130     -13.5567      1.00000
    131     -13.5500      1.00000
    132     -13.5420      1.00000
    133     -13.5313      1.00000
    134     -13.5312      1.00000
    135     -13.5232      1.00000
    136     -13.5210      1.00000
    137     -13.5127      1.00000
    138     -13.5013      1.00000
    139     -13.4990      1.00000
    140     -13.4941      1.00000
    141     -13.4888      1.00000
    142     -13.4848      1.00000
    143     -13.4784      1.00000
    144     -13.4757      1.00000
    145     -13.4680      1.00000
    146     -13.4583      1.00000
    147     -13.4576      1.00000
    148     -13.4538      1.00000
    149     -13.4512      1.00000
    150     -13.4482      1.00000
    151     -13.4359      1.00000
    152     -13.4291      1.00000
    153     -13.4269      1.00000
    154     -13.4251      1.00000
    155     -13.4229      1.00000
    156     -13.4177      1.00000
    157     -13.4086      1.00000
    158     -13.4048      1.00000
    159     -13.3969      1.00000
    160     -13.3921      1.00000
    161     -13.3888      1.00000
    162     -13.3851      1.00000
    163     -13.3816      1.00000
    164     -13.3778      1.00000
    165     -13.3743      1.00000
    166     -13.3735      1.00000
    167     -13.3724      1.00000
    168     -13.3676      1.00000
    169     -13.3564      1.00000
    170     -13.3510      1.00000
    171     -13.3470      1.00000
    172     -13.3373      1.00000
    173     -13.3312      1.00000
    174     -13.3167      1.00000
    175     -13.3025      1.00000
    176     -13.2974      1.00000
    177     -11.5698      1.00000
    178     -11.4577      1.00000
    179     -11.3788      1.00000
    180     -11.3416      1.00000
    181     -10.9576      1.00000
    182     -10.9413      1.00000
    183     -10.8300      1.00000
    184     -10.8162      1.00000
    185     -10.8092      1.00000
    186     -10.7729      1.00000
    187     -10.7123      1.00000
    188     -10.6994      1.00000
    189     -10.6558      1.00000
    190     -10.5916      1.00000
    191     -10.5485      1.00000
    192     -10.4916      1.00000
    193     -10.1671      1.00000
    194     -10.1212      1.00000
    195     -10.0961      1.00000
    196     -10.0551      1.00000
    197     -10.0336      1.00000
    198      -9.9953      1.00000
    199      -9.9510      1.00000
    200      -9.9068      1.00000
    201      -9.8357      1.00000
    202      -9.8134      1.00000
    203      -9.7726      1.00000
    204      -9.7668      1.00000
    205      -9.2577      1.00000
    206      -9.0576      1.00000
    207      -8.9905      1.00000
    208      -8.9586      1.00000
    209      -8.9162      1.00000
    210      -8.8864      1.00000
    211      -8.8276      1.00000
    212      -8.8217      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.752   0.049  -0.147  -0.765  -0.055   0.135  -0.023   0.001   0.012  -0.009   0.028  -0.005   0.007
  0.049   2.586  -0.012  -0.055  -0.609   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.012   2.518   0.135   0.008  -0.544   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.765  -0.055   0.135   0.787   0.062  -0.122   0.027   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.609   0.008   0.062   0.644  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.005
  0.135   0.008  -0.544  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.023  -0.073   0.042   0.027   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.006   0.010  -0.006   0.005  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.700   0.000   5.257
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.283
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.206
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.570   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.520   6.280 873.617



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.031   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.233   0.000   0.238
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.8636: real time    156.8162
    FORNL :  cpu time      0.6958: real time      0.6998
    STRESS:  cpu time      2.1014: real time      2.1113
    FORCOR:  cpu time      0.2124: real time      0.2134
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.45791-13339.06883-14530.22183   331.23886  -222.70118   893.99652
  Hartree  8697.74232  9747.00602  8668.38393   207.88511  -170.24508   710.10404
  E(xc)   -3261.08994 -3257.01706 -3259.94920    -0.99675    -0.05760     0.28538
  Local  -10023.64038-12227.94517 -9958.09537  -534.34649   397.54339 -1600.48900
  n-local  -530.33994  -581.81650  -550.38235    13.06622     0.07727    -3.27057
  augment   651.95029   657.58533   653.57087    -3.83170     0.21715    -0.84208
  Kinetic 19621.49836 19629.80265 19621.29218   -10.66228     7.44482    -1.47716
  Fock    -3082.95148 -3078.51916 -3082.26152     0.36063    -1.34045     0.93527
  -------------------------------------------------------------------------------------
  Total     -49.06829   -52.75234   -40.44292     2.71361    10.93831    -0.75761
  in kB     -25.93950   -27.88703   -21.37977     1.43453     5.78244    -0.40050
  external pressure =      -25.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.343E+01 -.116E+02 0.317E+02   -.380E+01 0.119E+02 -.311E+02   0.275E+00 -.199E+00 -.445E+00
   0.237E+01 -.582E+01 0.204E+02   -.273E+01 0.557E+01 -.199E+02   0.261E+00 0.183E+00 -.373E+00
   -.840E+00 0.842E+01 0.282E+02   0.889E+00 -.918E+01 -.278E+02   -.219E-01 0.555E+00 -.281E+00
   -.229E+01 -.105E+02 0.309E+02   0.180E+01 0.101E+02 -.304E+02   0.335E+00 0.330E+00 -.394E+00
   0.436E+01 -.670E+01 0.314E+02   -.465E+01 0.649E+01 -.307E+02   0.208E+00 0.160E+00 -.456E+00
   0.508E+01 0.264E+01 0.241E+02   -.538E+01 -.259E+01 -.235E+02   0.223E+00 -.220E-01 -.394E+00
   0.213E+01 -.530E+01 0.284E+02   -.264E+01 0.491E+01 -.279E+02   0.364E+00 0.281E+00 -.381E+00
   0.164E+02 -.156E+02 0.263E+02   -.163E+02 0.148E+02 -.258E+02   -.935E-01 0.560E+00 -.344E+00
   0.498E-01 0.198E+01 -.195E+02   0.189E+00 -.166E+01 0.192E+02   -.177E+00 -.238E+00 0.255E+00
   -.867E+00 0.856E+01 -.276E+02   0.113E+01 -.825E+01 0.272E+02   -.192E+00 -.231E+00 0.341E+00
   -.300E+01 0.702E+01 -.282E+02   0.330E+01 -.698E+01 0.275E+02   -.219E+00 -.388E-01 0.512E+00
   -.362E+01 0.496E+01 -.258E+02   0.394E+01 -.471E+01 0.253E+02   -.234E+00 -.185E+00 0.405E+00
   -.715E+01 0.244E+01 -.224E+02   0.753E+01 -.209E+01 0.219E+02   -.274E+00 -.260E+00 0.338E+00
   -.153E+02 0.155E+02 -.484E+02   0.155E+02 -.151E+02 0.480E+02   -.163E+00 -.333E+00 0.268E+00
   -.407E+01 0.759E+01 -.266E+02   0.441E+01 -.733E+01 0.260E+02   -.253E+00 -.192E+00 0.411E+00
   -.293E+01 -.105E+02 -.333E+02   0.332E+01 0.102E+02 0.326E+02   -.287E+00 0.206E+00 0.526E+00
   -.134E+02 -.489E+01 -.571E+01   0.126E+02 0.453E+01 0.485E+01   0.896E+00 0.396E+00 0.899E+00
   -.112E+02 -.773E+01 -.669E+01   0.105E+02 0.704E+01 0.583E+01   0.761E+00 0.753E+00 0.893E+00
   -.121E+02 -.724E+01 -.603E+01   0.114E+02 0.650E+01 0.524E+01   0.791E+00 0.806E+00 0.815E+00
   -.112E+02 -.767E+01 -.468E+01   0.107E+02 0.703E+01 0.399E+01   0.549E+00 0.700E+00 0.707E+00
   -.118E+02 -.572E+01 -.646E+01   0.118E+02 0.619E+01 0.617E+01   0.381E-01 -.462E+00 0.293E+00
   -.121E+02 -.611E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.783E+00 0.694E+00 0.821E+00
   -.114E+02 -.676E+01 -.568E+01   0.107E+02 0.612E+01 0.497E+01   0.800E+00 0.690E+00 0.741E+00
   0.126E+02 0.812E+01 0.645E+01   -.119E+02 -.746E+01 -.563E+01   -.791E+00 -.719E+00 -.852E+00
   0.129E+02 0.538E+01 0.561E+01   -.121E+02 -.478E+01 -.483E+01   -.797E+00 -.654E+00 -.815E+00
   0.147E+02 0.714E+01 0.908E+01   -.141E+02 -.644E+01 -.877E+01   -.570E+00 -.759E+00 -.312E+00
   0.130E+02 0.862E+01 0.556E+01   -.123E+02 -.796E+01 -.469E+01   -.768E+00 -.720E+00 -.904E+00
   0.116E+02 0.703E+01 0.491E+01   -.108E+02 -.634E+01 -.417E+01   -.854E+00 -.754E+00 -.774E+00
   0.958E+01 0.227E+01 0.261E+01   -.881E+01 -.164E+01 -.179E+01   -.811E+00 -.685E+00 -.859E+00
   0.117E+02 0.696E+01 0.721E+01   -.109E+02 -.629E+01 -.638E+01   -.880E+00 -.731E+00 -.862E+00
   0.124E+02 0.118E+02 0.151E+01   -.117E+02 -.103E+02 -.162E+01   -.776E+00 -.164E+01 0.126E+00
   -.188E+02 -.127E+02 -.177E+02   0.210E+02 0.131E+02 0.172E+02   -.214E+01 -.397E+00 0.497E+00
   -.155E+02 -.172E+02 -.214E+02   0.176E+02 0.177E+02 0.208E+02   -.212E+01 -.565E+00 0.626E+00
   -.227E+02 -.116E+02 -.119E+02   0.251E+02 0.115E+02 0.112E+02   -.234E+01 0.138E+00 0.723E+00
   -.191E+02 -.580E+01 -.226E+02   0.210E+02 0.580E+01 0.221E+02   -.185E+01 0.211E-03 0.443E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.213E+01 -.502E+00 0.700E+00
   -.193E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.167E+02   -.217E+01 -.404E+00 0.446E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.209E+01 -.262E+00 0.397E+00
   -.187E+02 -.105E+02 -.189E+02   0.210E+02 0.107E+02 0.183E+02   -.227E+01 -.144E+00 0.603E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.113E+02 -.174E+02   0.280E+01 -.132E-01 -.606E+00
   0.211E+02 0.117E+02 0.181E+02   -.228E+02 -.118E+02 -.177E+02   0.162E+01 0.119E+00 -.473E+00
   0.194E+02 0.132E+02 0.186E+02   -.216E+02 -.136E+02 -.181E+02   0.216E+01 0.433E+00 -.584E+00
   0.187E+02 0.122E+02 0.180E+02   -.208E+02 -.126E+02 -.175E+02   0.202E+01 0.393E+00 -.434E+00
   -.198E+00 0.100E+02 0.190E+02   -.143E+01 -.104E+02 -.183E+02   0.160E+01 0.399E+00 -.738E+00
   0.185E+02 0.117E+02 0.179E+02   -.212E+02 -.115E+02 -.169E+02   0.263E+01 -.223E+00 -.922E+00
   0.179E+02 0.103E+02 0.180E+02   -.199E+02 -.106E+02 -.174E+02   0.202E+01 0.322E+00 -.614E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.114E+02 -.163E+02   0.219E+01 0.563E+00 -.647E+00
   -.702E+01 0.594E+01 -.234E+02   0.952E+01 -.547E+01 0.205E+02   -.246E+01 -.465E+00 0.287E+01
   0.572E+01 0.523E+01 -.385E+02   -.368E+01 -.532E+01 0.367E+02   -.202E+01 0.841E-01 0.176E+01
   -.968E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.198E+02   -.227E+01 -.865E-01 0.262E+01
   -.917E+01 0.871E+01 -.269E+02   0.114E+02 -.876E+01 0.242E+02   -.221E+01 0.394E-01 0.261E+01
   -.962E+01 0.664E+01 -.251E+02   0.113E+02 -.651E+01 0.232E+02   -.166E+01 -.134E+00 0.189E+01
   -.127E+02 0.749E+01 -.287E+02   0.149E+02 -.723E+01 0.257E+02   -.211E+01 -.247E+00 0.289E+01
   -.656E+01 0.103E+02 -.253E+02   0.895E+01 -.102E+02 0.226E+02   -.236E+01 -.924E-01 0.268E+01
   -.762E+01 0.961E+01 -.251E+02   0.999E+01 -.948E+01 0.225E+02   -.233E+01 -.141E+00 0.257E+01
   0.130E+02 -.140E+02 0.261E+02   -.154E+02 0.140E+02 -.235E+02   0.240E+01 0.510E-01 -.258E+01
   0.910E+01 -.902E+01 0.234E+02   -.114E+02 0.902E+01 -.209E+02   0.229E+01 0.664E-03 -.247E+01
   0.992E+01 -.360E+01 0.256E+02   -.124E+02 0.284E+01 -.225E+02   0.245E+01 0.761E+00 -.303E+01
   0.612E+01 -.926E+01 0.270E+02   -.855E+01 0.891E+01 -.248E+02   0.241E+01 0.346E+00 -.224E+01
   0.194E+01 -.166E+02 0.247E+02   -.423E+01 0.166E+02 -.221E+02   0.226E+01 0.681E-01 -.253E+01
   0.711E+01 -.873E+01 0.232E+02   -.949E+01 0.879E+01 -.204E+02   0.234E+01 -.527E-01 -.272E+01
   0.653E+01 -.662E+01 0.249E+02   -.853E+01 0.638E+01 -.226E+02   0.196E+01 0.234E+00 -.231E+01
   0.782E+01 -.103E+02 0.280E+02   -.101E+02 0.945E+01 -.246E+02   0.223E+01 0.848E+00 -.335E+01
   0.196E+01 -.247E+02 0.567E+01   -.525E+01 0.232E+02 -.562E+01   0.324E+01 0.153E+01 -.513E-01
   0.601E+00 -.992E+01 -.158E+02   -.405E+01 0.798E+01 0.181E+02   0.340E+01 0.191E+01 -.225E+01
   0.831E+00 -.135E+02 -.112E+02   -.404E+01 0.117E+02 0.131E+02   0.316E+01 0.184E+01 -.180E+01
   0.136E+01 -.180E+02 -.132E+02   -.470E+01 0.159E+02 0.152E+02   0.330E+01 0.199E+01 -.192E+01
   0.412E+00 -.186E+02 -.117E+02   -.363E+01 0.166E+02 0.137E+02   0.316E+01 0.203E+01 -.198E+01
   0.177E+00 -.158E+02 -.145E+02   -.310E+01 0.141E+02 0.160E+02   0.287E+01 0.172E+01 -.146E+01
   0.488E+00 -.149E+02 -.113E+02   -.388E+01 0.130E+02 0.133E+02   0.334E+01 0.190E+01 -.203E+01
   0.995E+00 -.175E+02 -.121E+02   -.417E+01 0.157E+02 0.141E+02   0.312E+01 0.185E+01 -.192E+01
   0.969E+00 0.148E+02 0.141E+02   0.219E+01 -.129E+02 -.159E+02   -.311E+01 -.186E+01 0.182E+01
   -.969E+00 0.162E+02 0.113E+02   0.419E+01 -.141E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.136E+02 0.276E+02 0.212E+02   -.122E+02 -.264E+02 -.240E+02   -.140E+01 -.121E+01 0.270E+01
   -.870E+00 0.157E+02 0.126E+02   0.419E+01 -.140E+02 -.147E+02   -.326E+01 -.172E+01 0.203E+01
   -.283E+01 0.144E+02 0.133E+02   0.617E+01 -.124E+02 -.153E+02   -.328E+01 -.194E+01 0.195E+01
   -.184E+01 0.152E+02 0.763E+01   0.511E+01 -.133E+02 -.958E+01   -.323E+01 -.190E+01 0.192E+01
   -.454E+01 0.202E+02 0.152E+02   0.779E+01 -.181E+02 -.171E+02   -.320E+01 -.202E+01 0.186E+01
   0.474E+00 0.192E+02 0.127E+02   0.102E+01 -.178E+02 -.144E+02   -.148E+01 -.145E+01 0.167E+01
   0.680E+02 0.673E+02 -.187E+02   -.810E+02 -.809E+02 0.252E+02   0.105E+02 0.111E+02 -.532E+01
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 -----------------------------------------------------------------------------------------------
   0.225E+00 -.176E+01 0.151E+01   -.785E-12 -.206E-12 -.419E-12   0.284E+00 0.114E+01 -.103E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59989      2.71639      4.97834         0.003923      0.026531     -0.005404
      1.61005     -1.00046     11.88367        -0.003476      0.000393      0.003797
      1.85134     10.11695      4.95431         0.019946     -0.015218     -0.001724
     -0.21716      6.48825     11.87323        -0.023835     -0.010232      0.002973
     10.92743      2.64905      4.98841        -0.000156      0.000188      0.004035
      8.94973     -0.96873     11.85427         0.003731      0.015883     -0.007039
      9.10454     10.13163      4.98962        -0.015063     -0.009650      0.003334
      7.19528      6.46870     11.84002         0.030767     -0.018611      0.003164
     -0.06564      1.22942      1.91645        -0.002704     -0.003934      0.011892
     -2.03760     -2.43478      8.79680         0.000003      0.002633      0.000521
     -1.87008      8.70730      1.87697         0.002580     -0.007311     -0.000285
     -3.84879      5.08593      8.77962         0.002921     -0.002424     -0.006232
      7.27165      1.22723      1.91863         0.004728      0.001112      0.003699
      5.29520     -2.40796      8.81652         0.002582      0.002338      0.011822
      5.46940      8.73431      1.89231         0.001372     -0.002173     -0.002650
      3.48112      5.02953      8.76672         0.005312     -0.023701     -0.001496
      1.85374     -5.25305     12.34191        -0.004224     -0.001765      0.003789
      2.03421      5.94948      5.47001         0.000330      0.002520      0.001003
      0.05539      2.29433     12.33867         0.001965      0.000260      0.000352
     11.18791     -1.59462      5.45783        -0.002655      0.001009     -0.001761
      9.20405     -5.19935     12.34873        -0.001182      0.002330     -0.001967
      9.36200      5.93512      5.46136         0.001583      0.000937     -0.000111
      7.38075      2.28244     12.34216        -0.001107      0.000305     -0.000034
     -0.29730      5.45139      1.41815         0.000313     -0.000011     -0.002228
     -2.27955      1.81267      8.29855         0.000870     -0.000024      0.000879
     -2.12546     12.95817      1.38784        -0.003221     -0.000752     -0.001787
     -4.09173      9.30026      8.30062         0.001041      0.001840     -0.000033
      7.02035      5.44424      1.42734        -0.000500     -0.000755      0.000466
      5.04290      1.78450      8.30357         0.000454     -0.002676     -0.003751
      5.22614     12.96445      1.41898        -0.001920      0.001204     -0.001902
      3.23805      9.35902      8.26623         0.005269      0.006116      0.004106
      3.82942      5.40223      1.17044         0.005812     -0.002358      0.003853
      1.84129      1.76428      8.06251        -0.000375     -0.001541     -0.001755
      2.03051     12.90026      1.17055         0.007913     -0.004187      0.002138
      0.03038      9.28689      8.03784         0.004933      0.001541      0.007968
     11.15853      5.39669      1.17016        -0.000892      0.000091     -0.003109
      9.18524      1.74673      8.06240         0.012721     -0.003549     -0.008094
      9.34605     12.91550      1.16373        -0.014958      0.008600      0.004434
      7.36884      9.24409      8.05998        -0.004355      0.000331     -0.000928
     -0.28700     -1.50818      5.71865        -0.001788      0.001426     -0.003513
     -2.26899     -5.16928     12.56591         0.003187     -0.003265     -0.001735
     -2.09600      5.98776      5.70465         0.002433      0.005995      0.001027
     -4.07425      2.33774     12.58284         0.006980     -0.001574      0.003519
      7.11582     -1.53069      5.71416        -0.000353     -0.000268      0.000086
      5.03322     -5.17127     12.60161        -0.002747     -0.003270      0.003313
      5.22847      5.98518      5.71311         0.004116     -0.000003     -0.002594
      3.24877      2.33941     12.58274        -0.002039      0.003863      0.002187
      3.77302      2.43093      1.05535         0.001166     -0.004866      0.006958
      1.74623     -1.22147      8.03039         0.000584     -0.005645     -0.002471
      1.97540      9.92580      1.07395         0.002366     -0.001618      0.000192
     -0.01770      6.29862      7.95618         0.001470     -0.001205      0.003604
     11.09674      2.40138      1.08275        -0.003229     -0.004437     -0.000955
      9.16986     -1.23211      7.96628         0.002276      0.003411     -0.000753
      9.30240      9.92688      1.07451        -0.010016     -0.001638      0.007935
      7.31462      6.26828      7.95614        -0.000815     -0.006271     -0.006776
     -0.23097      1.46877      5.80840        -0.009349      0.002857      0.009380
     -2.22365     -2.18730     12.67780         0.001430     -0.002275      0.001379
     -2.05136      8.96645      5.80439         0.003594      0.005816      0.003061
     -4.02387      5.31532     12.67835         0.004225     -0.001289     -0.004666
      7.08959      1.45169      5.81599         0.003758      0.000214     -0.005116
      5.09913     -2.19396     12.69114        -0.001987     -0.001762     -0.001999
      5.29488      8.96913      5.79842        -0.005577     -0.001415     -0.000178
      3.29375      5.31691     12.68339        -0.008838      0.002583     -0.000203
      3.62244     -0.19426      2.67137         0.003493     -0.002066      0.005819
      1.63273     -3.85266      9.63456        -0.002327     -0.000079      0.004499
      1.83214      7.31916      2.74338         0.001813     -0.000114     -0.000977
     -0.15202      3.69294      9.62370         0.000540     -0.000554      0.000009
     10.95660     -0.20608      2.74609        -0.003936     -0.001125     -0.000912
      8.98274     -3.84408      9.60623        -0.002129      0.007133     -0.002268
      9.15657      7.31536      2.74360        -0.005894     -0.001579     -0.004932
      7.17372      3.65763      9.62543         0.002325      0.000862     -0.004716
     -0.09188      4.07365      4.13695        -0.002522      0.002427     -0.001943
     -2.07542      0.42374     11.01182         0.002128     -0.000447     -0.001309
     -1.95508     11.56504      4.10705         0.008650      0.005431      0.018455
     -3.87912      7.92542     11.01310         0.004136     -0.002226     -0.002363
      7.22645      4.06255      4.14496        -0.000361     -0.004899     -0.005521
      5.24772      0.41326     11.02176        -0.005713      0.001167      0.000653
      5.48226     11.57363      4.12482        -0.004888     -0.000948     -0.004931
      3.40303      7.93145     11.02776        -0.004416      0.003813      0.001980
     -1.79902     -1.97719      5.84284        -0.000079      0.000205     -0.000085
     -3.79739     -5.62138     12.70163         0.000340      0.002308     -0.002084
     -3.62107      5.54475      5.84222         0.003260      0.005844      0.001139
     -5.60090      1.89648     12.72026        -0.004895      0.000035     -0.001642
      5.59871     -2.02447      5.87209         0.000160      0.005574      0.003940
      3.51931     -5.63900     12.73128        -0.007880      0.002992      0.007523
      3.69988      5.54761      5.85476        -0.001706     -0.001456     -0.003073
      1.72261      1.90043     12.71910         0.001036     -0.000588      0.000370
      5.35584      5.84111      1.03565         0.000948     -0.004081      0.003300
      3.37482      2.17781      7.92556         0.002703      0.002202     -0.002419
      3.55441     13.34628      1.04548        -0.008147      0.000313     -0.000333
      1.56669      9.70807      7.90822         0.001335      0.001920      0.008653
     12.68465      5.83903      1.03439         0.000279      0.002683     -0.004037
     10.70472      2.20697      7.91214        -0.006081     -0.000980      0.000425
     10.86891     13.36672      1.01251         0.005192     -0.001682     -0.005949
      8.89188      9.69154      7.92649        -0.001858      0.000004     -0.000708
      3.89018      1.36681      2.28485        -0.005639     -0.000310      0.004885
      1.83654     -2.26238      9.26383        -0.002357     -0.001269      0.003324
      2.09921      8.88450      2.31428         0.001836     -0.005113     -0.001660
      0.10171      5.26515      9.20509         0.002418     -0.001297     -0.002120
     11.22425      1.36183      2.31952        -0.001755      0.002997     -0.000701
      9.27988     -2.28571      9.20056         0.007514      0.005796      0.001592
      9.41970      8.88249      2.31350         0.001911     -0.000702     -0.002201
      7.44081      5.22148      9.19178        -0.001015     -0.002419      0.000185
     -0.34661      2.50598      4.56497        -0.001477      0.004785     -0.000503
     -2.34268     -1.14223     11.44128         0.002572     -0.002605      0.002872
     -2.19018     10.01494      4.55961         0.007489      0.004946      0.002586
     -4.16059      6.36564     11.44827         0.003330     -0.006894     -0.003830
      6.96467      2.49617      4.57836         0.000897      0.000006     -0.000204
      4.97459     -1.15114     11.45296        -0.002100      0.003399     -0.000991
      5.18837     10.01507      4.56053        -0.002469     -0.002886     -0.000785
      3.18154      6.37446     11.43873        -0.005082      0.001190     -0.000107
      5.03652      2.33702      0.10702        -0.007120     -0.007171      0.003634
      3.05259     -1.33677      7.11611        -0.002063     -0.008149      0.000581
      3.23510      9.86125      0.11241         0.000220     -0.000870     -0.002733
      1.25044      6.22311      7.00322         0.002995      0.001330      0.001194
     12.34735      2.28814      0.10082        -0.003004     -0.006070     -0.003525
     10.41826     -1.32990      6.99601        -0.002087      0.005937      0.000876
     10.56380      9.84492      0.11606         0.007877      0.000297     -0.005377
      8.56951      6.20038      6.98969        -0.000558      0.000599      0.000352
     -1.48936      1.54564      6.76890         0.005180      0.003093     -0.001078
     -3.48326     -2.11801     13.64170        -0.002854     -0.002803     -0.002827
     -3.30713      9.04609      6.76594         0.004352      0.009604      0.000350
     -5.28855      5.38503     13.63483        -0.001040      0.000008     -0.003814
      5.82032      1.51162      6.76772        -0.000987     -0.001601     -0.000728
      3.84601     -2.12581     13.65884        -0.000799      0.002242     -0.000574
      4.02626      9.06426      6.75257         0.001923     -0.002460     -0.001900
      2.03155      5.41546     13.63411         0.000218     -0.002251     -0.004441
      4.85716     -1.08413      2.12113        -0.007759      0.003133     -0.000266
      2.87896     -4.67271      8.96924         0.001172     -0.003944      0.005959
      3.05731      6.44624      2.11870         0.003671     -0.004086      0.004344
      1.08592      2.84085      8.98741         0.004393     -0.005547      0.000794
     12.18289     -1.07393      2.11480         0.004825     -0.003718     -0.002557
     10.19321     -4.74839      9.00979         0.002132     -0.001797     -0.006709
     10.38365      6.43953      2.11839         0.002116     -0.003650     -0.001861
      8.40285      2.78035      9.01375        -0.002785      0.008106      0.006591
     -1.32389      4.94020      4.75841         0.003478      0.007303     -0.007366
     -3.30667      1.28976     11.63571        -0.001685     -0.002308      0.000616
     -3.09801     12.48829      4.77286         0.000944      0.004555     -0.006891
     -5.10177      8.81531     11.62520        -0.004816     -0.000095      0.006739
      5.99450      4.93053      4.76983        -0.000708     -0.000179     -0.000794
      4.02203      1.29377     11.63639         0.003204     -0.000937     -0.006503
      4.28161     12.47736      4.75387        -0.006326     -0.003172      0.003354
      2.20975      8.81301     11.64996        -0.003915      0.000420      0.004618
      3.68975     -0.20562      4.29652        -0.004427     -0.002284     -0.001995
      1.73810     -3.92509     11.22614        -0.006108     -0.000787      0.004392
      1.92008      7.27856      4.34287        -0.000370      0.001864      0.001637
     -0.06137      3.63319     11.22123         0.001114     -0.000353     -0.001668
     11.04541     -0.25974      4.34243        -0.003557     -0.000185      0.000629
      9.03415     -3.90894     11.20837        -0.000754      0.001425      0.000037
      9.24517      7.27012      4.34159         0.000301      0.000734     -0.000946
      7.25173      3.61861     11.22459        -0.000405      0.000621      0.000957
     -0.17420      4.11599      2.53754         0.000910     -0.001306      0.001430
     -2.15688      0.47501      9.41388        -0.001032     -0.001401      0.003398
     -2.02140     11.63044      2.51935        -0.004029     -0.001222     -0.009585
     -3.95844      7.96501      9.41566        -0.001694      0.001506     -0.004692
      7.13495      4.10742      2.54651         0.001166     -0.000353      0.001084
      5.16607      0.45104      9.42243        -0.000389      0.000229     -0.002559
      5.38218     11.62527      2.52848        -0.005668     -0.000383      0.002832
      3.39817      8.03239      9.42900         0.007408      0.007368      0.002941
      3.66945      3.89140      1.75525        -0.000703     -0.002461      0.005921
      1.65303      0.26488      8.67127         0.003880     -0.000658     -0.006131
      1.86028     11.39880      1.76341        -0.001765     -0.001207     -0.001713
     -0.13374      7.78120      8.62595         0.004668      0.000586      0.005660
     11.01328      3.87983      1.74473         0.005161      0.003330     -0.004344
      9.06151      0.23572      8.65240        -0.003748      0.004135      0.001160
      9.19890     11.40713      1.74629         0.000772     -0.001396     -0.002505
      7.20275      7.73851      8.64929        -0.001931      0.004167     -0.001383
     -0.12107     -0.00718      5.12641        -0.002887     -0.000787      0.000555
     -2.12392     -3.65985     11.98516         0.004041     -0.003701      0.000118
     -1.93514      7.49898      5.11910         0.002871      0.008224      0.002034
     -3.90847      3.84555     11.99635        -0.000317     -0.001647     -0.001862
      7.20377     -0.02145      5.12647         0.005928     -0.001001     -0.001288
      5.20268     -3.67203     12.00827        -0.003305      0.001459      0.001969
      5.38804      7.49309      5.12609         0.001500     -0.001669     -0.000959
      3.40381      3.85179     11.99483        -0.001495      0.003216     -0.001727
      1.31249      4.54272      4.73294         0.000291      0.003548     -0.000391
     -0.66950      0.88853     11.60506        -0.000943     -0.001164      0.000745
     -0.49718     11.99324      4.68258        -0.002743      0.004677     -0.009595
     -2.47030      8.37545     11.61192        -0.002034     -0.002400     -0.002711
      8.63542      4.52816      4.72882         0.003861      0.002420      0.001289
      6.65782      0.87342     11.60878         0.000572      0.003467     -0.001020
      6.89485     12.02033      4.71613        -0.003814      0.000865      0.000772
      4.84112      8.41211     11.59157        -0.003494      0.001191      0.005297
      2.21229     -0.67504      2.12486        -0.010047     -0.003816     -0.005180
      0.23565     -4.33239      9.03654        -0.001239      0.000638      0.002794
      0.42231      6.85722      2.15693         0.001277     -0.002954     -0.002802
     -1.55491      3.22026      9.03162         0.002377     -0.000571      0.002080
      9.54761     -0.66285      2.15310         0.001121     -0.000322     -0.000672
      7.56653     -4.28686      9.01466         0.004840      0.013351     -0.006494
      7.74702      6.85070      2.15909         0.003117      0.000935      0.001422
      5.76655      3.19412      9.03182         0.002080     -0.003093     -0.002188
      1.17100      1.76726      6.57797         0.002710      0.005786     -0.000057
     -0.82401     -1.88583     13.44937        -0.002902     -0.004645      0.005576
     -0.64944      9.30927      6.55561         0.007003      0.002244      0.007084
     -2.62958      5.63438     13.45502        -0.005304     -0.004427     -0.006798
      8.48544      1.75458      6.59018        -0.000415      0.004125      0.001342
      6.50469     -1.89054     13.45030         0.000810      0.000946     -0.002016
      6.68510      9.27183      6.58229         0.001913      0.001801      0.001482
      4.69019      5.64759     13.44241        -0.003306      0.002271     -0.000825
      2.37462      2.11406      0.29067        -0.004016     -0.002569      0.000625
      0.39135     -1.53379      7.19807        -0.001999     -0.001248     -0.002037
      0.57604      9.61819      0.30568        -0.005271     -0.002595     -0.005210
     -1.40935      5.97574      7.18204         0.004795      0.002814     -0.002435
      9.69946      2.09311      0.31237        -0.004043      0.001769      0.004537
      7.77500     -1.54149      7.19614         0.001455      0.002004      0.001872
      7.90257      9.62592      0.30248         0.003741      0.001235     -0.001655
      5.91068      5.96332      7.19259         0.001051     -0.000546     -0.000179
      3.85266     -1.58030      5.49145         0.000358      0.000009     -0.000627
 -----------------------------------------------------------------------------------
    total drift:                                0.012542      0.003217      0.009573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18960707 eV

  energy  without entropy=    -2095.16139760  energy(sigma->0) =    -2095.17550234

 d Force = 0.2554477E-03[ 0.201E-03, 0.310E-03]  d Energy = 0.2584529E-03-0.301E-05
 d Force = 0.1274328E-01[ 0.123E-01, 0.132E-01]  d Ewald  = 0.1274248E-01 0.800E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9350: real time      2.9470


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.627E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6338
 eigenvalue spectrum of G is  4.5328  0.1844  0.1844


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0826
    FEWALD:  cpu time      0.0127: real time      0.0127
    ORTHCH:  cpu time      0.7322: real time      0.7358
    POTLOK:  cpu time      2.9330: real time      2.9454
    EDDIAG:  cpu time     83.1461: real time     83.5904
    CHARGE:  cpu time      0.2531: real time      0.2545
 writing wavefunctions
     LOOP+:  cpu time   1774.7853: real time   1793.4565


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      4.6048: real time      4.6280
    SETDIJ:  cpu time      3.1675: real time      3.1837
    TRIAL :  cpu time     98.1011: real time     98.7083
    CORREC:  cpu time     86.7733: real time     87.2406
    CHARGE:  cpu time      0.2552: real time      0.2564
    --------------------------------------------
      LOOP:  cpu time    192.9168: real time    194.0322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1671032E-02  (-0.1526433E-02)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9852595 magnetization       3.5730636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.13988994
  -exchange      EXHF   =      4799.97450324
  -V(xc)+E(xc)   XCENC  =      1967.00843396
  PAW double counting   =    318904.67529297  -318027.15788016
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22126599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18793552 eV

  energy without entropy =    -2095.15972604  energy(sigma->0) =    -2095.17383078
  exchange ACFDT corr.  =        -0.61905043  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6960: real time      2.7071
    TRIAL :  cpu time     85.5013: real time     85.9467
    CORREC:  cpu time     86.5351: real time     86.9892
    CHARGE:  cpu time      0.2605: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    175.2483: real time    176.1633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529610E-02  (-0.3053394E-03)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853367 magnetization       3.5730454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.11609590
  -exchange      EXHF   =      4799.97222617
  -V(xc)+E(xc)   XCENC  =      1967.00739535
  PAW double counting   =    318901.71167633  -318024.19436007
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24317743
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18946513 eV

  energy without entropy =    -2095.16125565  energy(sigma->0) =    -2095.17536039
  exchange ACFDT corr.  =        -0.61915185  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2422: real time      0.2434
    SETDIJ:  cpu time      2.6884: real time      2.6992
    TRIAL :  cpu time     85.6858: real time     86.1393
    CORREC:  cpu time     86.6206: real time     87.0844
    CHARGE:  cpu time      0.2550: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    175.4930: real time    176.4361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053411E-03  (-0.4704572E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853540 magnetization       3.5730376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.13756850
  -exchange      EXHF   =      4799.97381042
  -V(xc)+E(xc)   XCENC  =      1967.00814425
  PAW double counting   =    318903.64103196  -318026.12374268
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22431633
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18977047 eV

  energy without entropy =    -2095.16156099  energy(sigma->0) =    -2095.17566573
  exchange ACFDT corr.  =        -0.61915202  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2438
    SETDIJ:  cpu time      2.6940: real time      2.7052
    TRIAL :  cpu time     85.5829: real time     86.0458
    CORREC:  cpu time    113.6134: real time    115.8379
    CHARGE:  cpu time      0.2665: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    202.4115: real time    205.1154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4704142E-04  (-0.1158305E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853394 magnetization       3.5730387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.13807609
  -exchange      EXHF   =      4799.97389093
  -V(xc)+E(xc)   XCENC  =      1967.00816664
  PAW double counting   =    318904.11232953  -318026.59506999
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22392895
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18981751 eV

  energy without entropy =    -2095.16160803  energy(sigma->0) =    -2095.17571277
  exchange ACFDT corr.  =        -0.61916365  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2478
    SETDIJ:  cpu time      2.6902: real time      2.7022
    TRIAL :  cpu time     85.6222: real time     86.0573
    CORREC:  cpu time    138.9545: real time    143.7625
    CHARGE:  cpu time      3.1013: real time      3.4601
    --------------------------------------------
      LOOP:  cpu time    230.6157: real time    236.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158038E-04  (-0.2926824E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853407 magnetization       3.5730407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.13642459
  -exchange      EXHF   =      4799.97371074
  -V(xc)+E(xc)   XCENC  =      1967.00807074
  PAW double counting   =    318903.84969017  -318026.33241858
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22532799
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18982909 eV

  energy without entropy =    -2095.16161961  energy(sigma->0) =    -2095.17572435
  exchange ACFDT corr.  =        -0.61918161  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2430
    SETDIJ:  cpu time      2.6870: real time      2.6991
    TRIAL :  cpu time     85.3524: real time     85.8026
    CORREC:  cpu time     86.8574: real time     87.3217
    CHARGE:  cpu time      0.2619: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    175.4432: real time    176.3751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2924446E-05  (-0.9868591E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853444 magnetization       3.5730401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.13660029
  -exchange      EXHF   =      4799.97375607
  -V(xc)+E(xc)   XCENC  =      1967.00808667
  PAW double counting   =    318903.49487801  -318025.97761277
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22521012
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18983202 eV

  energy without entropy =    -2095.16162254  energy(sigma->0) =    -2095.17572728
  exchange ACFDT corr.  =        -0.61919424  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2457
    SETDIJ:  cpu time      2.6930: real time      2.7047
    TRIAL :  cpu time     85.6967: real time     86.1422
    CORREC:  cpu time     86.9117: real time     87.3747
    EDDIAG:  cpu time     83.5014: real time     83.9310
    CHARGE:  cpu time      0.2941: real time      0.2954
    --------------------------------------------
      LOOP:  cpu time    259.3421: real time    260.7056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9854057E-06  (-0.4146286E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853425 magnetization       3.5730385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42388.07663920
  -Hartree energ DENC   =    -27113.13720513
  -exchange      EXHF   =      4799.97384622
  -V(xc)+E(xc)   XCENC  =      1967.00811622
  PAW double counting   =    318903.33112203  -318025.81386560
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22469415
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18983300 eV

  energy without entropy =    -2095.16162352  energy(sigma->0) =    -2095.17572826
  exchange ACFDT corr.  =        -0.61920426  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9165


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2717       2  -5.0974       3  -5.2810       4  -5.1706       5  -5.1279
       6  -5.1736       7  -5.1366       8  -5.2734       9  -5.2530      10  -5.1535
      11  -5.1687      12  -5.0934      13  -5.1970      14  -5.2146      15  -5.1120
      16  -5.2693      17 -70.7253      18 -70.7483      19 -70.6993      20 -70.7324
      21 -71.2060      22 -70.6917      23 -70.7031      24 -70.7325      25 -70.6921
      26 -70.8836      27 -70.7350      28 -70.7039      29 -70.7378      30 -70.7822
      31 -71.0794      32 -81.9808      33 -82.0287      34 -82.0837      35 -82.0986
      36 -82.0044      37 -81.9663      38 -82.0290      39 -82.0183      40 -82.0977
      41 -82.0817      42 -81.9714      43 -81.9474      44 -82.0699      45 -82.1566
      46 -81.9885      47 -81.9812      48 -82.0600      49 -82.1365      50 -81.9657
      51 -81.9920      52 -82.1433      53 -81.9956      54 -81.9556      55 -81.9600
      56 -81.9809      57 -81.9794      58 -82.0905      59 -82.0088      60 -81.9993
      61 -81.9872      62 -82.0424      63 -82.1289      64 -82.0223      65 -81.6594
      66 -81.6275      67 -81.6200      68 -81.6608      69 -81.8230      70 -81.6065
      71 -81.6178      72 -81.6273      73 -81.5756      74 -82.0630      75 -81.6537
      76 -81.6160      77 -81.6228      78 -81.6644      79 -82.2863      80 -63.4586
      81 -63.6311      82 -63.3761      83 -63.3861      84 -63.8223      85 -63.5213
      86 -63.4308      87 -63.3811      88 -63.3955      89 -63.4462      90 -63.4795
      91 -63.6059      92 -63.4201      93 -63.3775      94 -63.4964      95 -63.4264
      96 -64.5123      97 -64.3316      98 -64.2394      99 -64.2368     100 -64.3134
     101 -64.3618     102 -64.2149     103 -64.2324     104 -64.2413     105 -64.2093
     106 -64.5641     107 -64.2673     108 -64.2399     109 -64.2463     110 -64.2922
     111 -64.6663     112 -63.3830     113 -63.8716     114 -63.2981     115 -63.3446
     116 -63.7226     117 -63.3464     118 -63.2909     119 -63.2951     120 -63.3074
     121 -63.3304     122 -63.3783     123 -63.4060     124 -63.3490     125 -63.3085
     126 -63.4833     127 -63.4095     128 -64.3883     129 -64.2025     130 -64.1213
     131 -64.1478     132 -64.1618     133 -64.2386     134 -64.1222     135 -64.1050
     136 -64.1108     137 -64.0793     138 -64.4353     139 -64.1852     140 -64.1251
     141 -64.1164     142 -64.2095     143 -64.5724     144 -64.3000     145 -63.1050
     146 -63.1122     147 -63.0815     148 -63.1156     149 -63.4539     150 -63.0602
     151 -63.0885     152 -63.1035     153 -63.0440     154 -63.4062     155 -63.1042
     156 -63.0772     157 -63.1006     158 -63.1295     159 -64.1061     160 -64.1805
     161 -64.2634     162 -64.1773     163 -64.1800     164 -64.2240     165 -64.1451
     166 -64.1393     167 -64.1520     168 -64.2003     169 -64.1724     170 -64.1615
     171 -64.1229     172 -64.2147     173 -64.2210     174 -64.1543     175 -64.1986
     176 -63.0983     177 -63.0353     178 -64.3631     179 -63.1231     180 -63.0587
     181 -63.0734     182 -63.1156     183 -64.5878     184 -63.3974     185 -63.1087
     186 -63.0861     187 -63.0568     188 -63.1182     189 -63.3531     190 -63.0504
     191 -63.0936     192 -64.2411     193 -64.2125     194 -64.3103     195 -64.2888
     196 -64.2174     197 -64.2160     198 -64.2603     199 -64.3115     200 -64.3023
     201 -64.3769     202 -64.1893     203 -64.2008     204 -64.3750     205 -64.2832
     206 -64.1931     207 -64.2080     208 -42.7095



 E-fermi :  -1.2652     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2414297673

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8193      1.00000
      2     -23.7533      1.00000
      3     -23.7164      1.00000
      4     -23.6951      1.00000
      5     -23.5954      1.00000
      6     -23.5859      1.00000
      7     -23.5534      1.00000
      8     -23.5489      1.00000
      9     -23.4687      1.00000
     10     -23.3767      1.00000
     11     -23.3373      1.00000
     12     -23.2864      1.00000
     13     -23.2724      1.00000
     14     -23.2551      1.00000
     15     -23.2446      1.00000
     16     -23.2238      1.00000
     17     -23.0495      1.00000
     18     -23.0287      1.00000
     19     -23.0149      1.00000
     20     -22.9960      1.00000
     21     -22.9907      1.00000
     22     -22.9819      1.00000
     23     -22.9630      1.00000
     24     -22.9564      1.00000
     25     -22.9520      1.00000
     26     -22.9445      1.00000
     27     -22.9292      1.00000
     28     -22.9252      1.00000
     29     -22.7030      1.00000
     30     -22.6206      1.00000
     31     -22.5766      1.00000
     32     -22.5477      1.00000
     33     -22.4491      1.00000
     34     -22.4000      1.00000
     35     -22.3709      1.00000
     36     -22.3443      1.00000
     37     -22.3382      1.00000
     38     -22.3369      1.00000
     39     -22.3163      1.00000
     40     -22.3103      1.00000
     41     -22.2968      1.00000
     42     -22.2884      1.00000
     43     -22.2733      1.00000
     44     -22.2591      1.00000
     45     -22.1407      1.00000
     46     -21.9768      1.00000
     47     -21.9403      1.00000
     48     -21.9047      1.00000
     49     -21.8623      1.00000
     50     -21.8559      1.00000
     51     -21.8555      1.00000
     52     -21.8340      1.00000
     53     -21.8216      1.00000
     54     -21.8175      1.00000
     55     -21.8163      1.00000
     56     -21.8146      1.00000
     57     -21.8087      1.00000
     58     -21.7978      1.00000
     59     -21.7951      1.00000
     60     -21.7886      1.00000
     61     -21.7873      1.00000
     62     -21.7750      1.00000
     63     -21.7624      1.00000
     64     -21.7549      1.00000
     65     -21.7464      1.00000
     66     -21.7432      1.00000
     67     -21.7352      1.00000
     68     -21.5998      1.00000
     69     -21.5821      1.00000
     70     -21.5207      1.00000
     71     -21.4952      1.00000
     72     -21.4804      1.00000
     73     -21.4499      1.00000
     74     -21.4368      1.00000
     75     -21.4105      1.00000
     76     -21.4041      1.00000
     77     -21.3841      1.00000
     78     -21.3734      1.00000
     79     -21.3629      1.00000
     80     -21.3556      1.00000
     81     -21.3236      1.00000
     82     -21.3182      1.00000
     83     -21.2861      1.00000
     84     -21.2849      1.00000
     85     -21.2787      1.00000
     86     -21.2643      1.00000
     87     -21.2381      1.00000
     88     -21.1534      1.00000
     89     -21.1433      1.00000
     90     -21.0870      1.00000
     91     -21.0796      1.00000
     92     -21.0678      1.00000
     93     -21.0494      1.00000
     94     -21.0441      1.00000
     95     -21.0299      1.00000
     96     -21.0116      1.00000
     97     -21.0000      1.00000
     98     -20.9876      1.00000
     99     -20.9815      1.00000
    100     -20.9743      1.00000
    101     -20.9698      1.00000
    102     -20.9609      1.00000
    103     -20.9543      1.00000
    104     -20.9516      1.00000
    105     -20.9324      1.00000
    106     -20.9129      1.00000
    107     -20.9114      1.00000
    108     -20.9046      1.00000
    109     -20.8940      1.00000
    110     -20.8860      1.00000
    111     -20.8789      1.00000
    112     -20.8761      1.00000
    113     -20.8700      1.00000
    114     -20.8687      1.00000
    115     -20.8322      1.00000
    116     -20.8193      1.00000
    117     -20.7330      1.00000
    118     -20.7272      1.00000
    119     -20.6934      1.00000
    120     -20.6811      1.00000
    121     -20.6532      1.00000
    122     -20.6474      1.00000
    123     -20.5446      1.00000
    124     -20.5425      1.00000
    125     -20.5187      1.00000
    126     -20.5099      1.00000
    127     -20.4809      1.00000
    128     -20.4729      1.00000
    129     -13.5585      1.00000
    130     -13.5551      1.00000
    131     -13.5496      1.00000
    132     -13.5416      1.00000
    133     -13.5314      1.00000
    134     -13.5303      1.00000
    135     -13.5228      1.00000
    136     -13.5195      1.00000
    137     -13.5124      1.00000
    138     -13.5004      1.00000
    139     -13.4993      1.00000
    140     -13.4944      1.00000
    141     -13.4871      1.00000
    142     -13.4842      1.00000
    143     -13.4791      1.00000
    144     -13.4753      1.00000
    145     -13.4686      1.00000
    146     -13.4582      1.00000
    147     -13.4572      1.00000
    148     -13.4529      1.00000
    149     -13.4519      1.00000
    150     -13.4471      1.00000
    151     -13.4357      1.00000
    152     -13.4282      1.00000
    153     -13.4273      1.00000
    154     -13.4251      1.00000
    155     -13.4233      1.00000
    156     -13.4167      1.00000
    157     -13.4085      1.00000
    158     -13.4058      1.00000
    159     -13.3977      1.00000
    160     -13.3927      1.00000
    161     -13.3896      1.00000
    162     -13.3844      1.00000
    163     -13.3826      1.00000
    164     -13.3784      1.00000
    165     -13.3747      1.00000
    166     -13.3727      1.00000
    167     -13.3723      1.00000
    168     -13.3688      1.00000
    169     -13.3563      1.00000
    170     -13.3518      1.00000
    171     -13.3472      1.00000
    172     -13.3374      1.00000
    173     -13.3322      1.00000
    174     -13.3181      1.00000
    175     -13.3032      1.00000
    176     -13.2976      1.00000
    177     -11.5766      1.00000
    178     -11.4703      1.00000
    179     -11.3957      1.00000
    180     -11.3701      1.00000
    181     -10.9641      1.00000
    182     -10.9550      1.00000
    183     -10.8618      1.00000
    184     -10.8394      1.00000
    185     -10.8211      1.00000
    186     -10.8048      1.00000
    187     -10.7502      1.00000
    188     -10.7185      1.00000
    189     -10.6776      1.00000
    190     -10.6047      1.00000
    191     -10.5687      1.00000
    192     -10.5216      1.00000
    193     -10.2153      1.00000
    194     -10.1572      1.00000
    195     -10.1259      1.00000
    196     -10.0990      1.00000
    197     -10.0408      1.00000
    198     -10.0019      1.00000
    199      -9.9669      1.00000
    200      -9.9630      1.00000
    201      -9.9321      1.00000
    202      -9.8326      1.00000
    203      -9.8041      1.00000
    204      -9.7727      1.00000
    205      -9.5496      1.00000
    206      -9.4782      1.00000
    207      -9.3155      1.00000
    208      -9.2653      1.00000
    209      -9.0663      1.00000
    210      -9.0435      1.00000
    211      -9.0270      1.00000
    212      -8.9352      1.00000
    213      -8.8918      1.00000
    214      -8.8445      1.00000
    215      -8.8341      1.00000
    216      -8.8079      1.00000
    217      -8.8065      1.00000
    218      -8.7811      1.00000
    219      -8.7601      1.00000
    220      -8.7442      1.00000
    221      -8.6409      1.00000
    222      -8.5758      1.00000
    223      -8.4733      1.00000
    224      -8.4022      1.00000
    225      -8.3554      1.00000
    226      -8.1994      1.00000
    227      -8.1865      1.00000
    228      -8.1449      1.00000
    229      -8.0601      1.00000
    230      -8.0384      1.00000
    231      -7.9918      1.00000
    232      -7.9837      1.00000
    233      -7.9713      1.00000
    234      -7.9469      1.00000
    235      -7.9116      1.00000
    236      -7.8997      1.00000
    237      -7.8889      1.00000
    238      -7.8611      1.00000
    239      -7.8379      1.00000
    240      -7.8193      1.00000
    241      -7.8053      1.00000
    242      -7.7854      1.00000
    243      -7.7719      1.00000
    244      -7.7159      1.00000
    245      -7.7137      1.00000
    246      -7.6903      1.00000
    247      -7.6633      1.00000
    248      -7.6380      1.00000
    249      -7.5906      1.00000
    250      -7.5543      1.00000
    251      -7.5386      1.00000
    252      -7.5257      1.00000
    253      -7.5163      1.00000
    254      -7.4688      1.00000
    255      -7.4460      1.00000
    256      -7.4040      1.00000
    257      -7.3980      1.00000
    258      -7.3920      1.00000
    259      -7.3411      1.00000
    260      -7.3329      1.00000
    261      -7.2828      1.00000
    262      -7.2032      1.00000
    263      -6.8898      1.00000
    264      -6.8545      1.00000
    265      -6.8354      1.00000
    266      -6.8016      1.00000
    267      -6.7746      1.00000
    268      -6.7710      1.00000
    269      -6.7427      1.00000
    270      -6.7365      1.00000
    271      -6.7012      1.00000
    272      -6.6954      1.00000
    273      -6.6760      1.00000
    274      -6.6527      1.00000
    275      -6.6401      1.00000
    276      -6.5976      1.00000
    277      -6.5958      1.00000
    278      -6.5673      1.00000
    279      -6.5497      1.00000
    280      -6.5434      1.00000
    281      -6.5166      1.00000
    282      -6.4834      1.00000
    283      -6.4647      1.00000
    284      -6.4307      1.00000
    285      -6.4116      1.00000
    286      -6.3977      1.00000
    287      -6.3868      1.00000
    288      -6.3689      1.00000
    289      -6.3593      1.00000
    290      -6.3142      1.00000
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    768      12.3762      0.00000
 Fermi energy:        -1.2652039573

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7841      1.00000
      2     -23.7502      1.00000
      3     -23.7179      1.00000
      4     -23.6895      1.00000
      5     -23.5888      1.00000
      6     -23.5842      1.00000
      7     -23.5532      1.00000
      8     -23.5448      1.00000
      9     -23.4179      1.00000
     10     -23.3851      1.00000
     11     -23.3420      1.00000
     12     -23.2833      1.00000
     13     -23.2656      1.00000
     14     -23.2513      1.00000
     15     -23.2408      1.00000
     16     -23.2199      1.00000
     17     -23.0404      1.00000
     18     -23.0217      1.00000
     19     -23.0077      1.00000
     20     -22.9990      1.00000
     21     -22.9924      1.00000
     22     -22.9773      1.00000
     23     -22.9584      1.00000
     24     -22.9545      1.00000
     25     -22.9495      1.00000
     26     -22.9410      1.00000
     27     -22.9264      1.00000
     28     -22.9200      1.00000
     29     -22.6385      1.00000
     30     -22.6160      1.00000
     31     -22.5771      1.00000
     32     -22.5424      1.00000
     33     -22.4316      1.00000
     34     -22.3843      1.00000
     35     -22.3615      1.00000
     36     -22.3411      1.00000
     37     -22.3334      1.00000
     38     -22.3321      1.00000
     39     -22.3121      1.00000
     40     -22.3086      1.00000
     41     -22.2988      1.00000
     42     -22.2864      1.00000
     43     -22.2730      1.00000
     44     -22.2503      1.00000
     45     -21.9680      1.00000
     46     -21.9474      1.00000
     47     -21.9110      1.00000
     48     -21.8636      1.00000
     49     -21.8621      1.00000
     50     -21.8510      1.00000
     51     -21.8395      1.00000
     52     -21.8217      1.00000
     53     -21.8183      1.00000
     54     -21.8163      1.00000
     55     -21.8144      1.00000
     56     -21.8091      1.00000
     57     -21.7974      1.00000
     58     -21.7950      1.00000
     59     -21.7884      1.00000
     60     -21.7871      1.00000
     61     -21.7742      1.00000
     62     -21.7576      1.00000
     63     -21.7464      1.00000
     64     -21.7431      1.00000
     65     -21.7375      1.00000
     66     -21.7353      1.00000
     67     -21.6105      1.00000
     68     -21.5750      1.00000
     69     -21.5410      1.00000
     70     -21.4898      1.00000
     71     -21.4689      1.00000
     72     -21.4459      1.00000
     73     -21.4253      1.00000
     74     -21.4107      1.00000
     75     -21.3821      1.00000
     76     -21.3695      1.00000
     77     -21.3642      1.00000
     78     -21.3267      1.00000
     79     -21.3210      1.00000
     80     -21.2859      1.00000
     81     -21.2827      1.00000
     82     -21.2718      1.00000
     83     -21.2486      1.00000
     84     -21.2262      1.00000
     85     -21.1696      1.00000
     86     -21.1645      1.00000
     87     -21.1428      1.00000
     88     -21.1258      1.00000
     89     -21.0976      1.00000
     90     -21.0766      1.00000
     91     -21.0679      1.00000
     92     -21.0617      1.00000
     93     -21.0449      1.00000
     94     -21.0421      1.00000
     95     -21.0109      1.00000
     96     -21.0002      1.00000
     97     -20.9975      1.00000
     98     -20.9819      1.00000
     99     -20.9757      1.00000
    100     -20.9725      1.00000
    101     -20.9696      1.00000
    102     -20.9595      1.00000
    103     -20.9514      1.00000
    104     -20.9454      1.00000
    105     -20.9165      1.00000
    106     -20.9126      1.00000
    107     -20.9110      1.00000
    108     -20.8973      1.00000
    109     -20.8922      1.00000
    110     -20.8819      1.00000
    111     -20.8760      1.00000
    112     -20.8699      1.00000
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    707      11.2770      0.00000
    708      11.3139      0.00000
    709      11.3508      0.00000
    710      11.3830      0.00000
    711      11.4054      0.00000
    712      11.4180      0.00000
    713      11.4269      0.00000
    714      11.4311      0.00000
    715      11.4740      0.00000
    716      11.4890      0.00000
    717      11.5118      0.00000
    718      11.5215      0.00000
    719      11.5326      0.00000
    720      11.5395      0.00000
    721      11.5533      0.00000
    722      11.6023      0.00000
    723      11.6071      0.00000
    724      11.6364      0.00000
    725      11.6524      0.00000
    726      11.6597      0.00000
    727      11.6779      0.00000
    728      11.6951      0.00000
    729      11.7538      0.00000
    730      11.7573      0.00000
    731      11.8083      0.00000
    732      11.8193      0.00000
    733      11.8448      0.00000
    734      11.8581      0.00000
    735      11.8601      0.00000
    736      11.8615      0.00000
    737      11.8722      0.00000
    738      11.8777      0.00000
    739      11.9158      0.00000
    740      11.9307      0.00000
    741      11.9414      0.00000
    742      11.9584      0.00000
    743      11.9658      0.00000
    744      11.9726      0.00000
    745      12.0019      0.00000
    746      12.0062      0.00000
    747      12.0192      0.00000
    748      12.0283      0.00000
    749      12.0385      0.00000
    750      12.0435      0.00000
    751      12.0630      0.00000
    752      12.0841      0.00000
    753      12.0930      0.00000
    754      12.1001      0.00000
    755      12.1311      0.00000
    756      12.1404      0.00000
    757      12.1570      0.00000
    758      12.1650      0.00000
    759      12.1749      0.00000
    760      12.2156      0.00000
    761      12.2240      0.00000
    762      12.2286      0.00000
    763      12.2420      0.00000
    764      12.2467      0.00000
    765      12.2749      0.00000
    766      12.2827      0.00000
    767      12.3176      0.00000
    768      12.3841      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.753   0.049  -0.147  -0.765  -0.055   0.135  -0.023   0.001   0.012  -0.009   0.028  -0.005   0.007
  0.049   2.586  -0.011  -0.055  -0.609   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.011   2.518   0.135   0.008  -0.545   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.765  -0.055   0.135   0.787   0.062  -0.122   0.027   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.609   0.008   0.062   0.644  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.023  -0.073   0.042   0.027   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.006   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.689
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.206
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.520   6.280 873.617



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.233   0.000   0.238
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.2151: real time    157.1349
    FORNL :  cpu time      0.6951: real time      0.6985
    STRESS:  cpu time      2.0844: real time      2.0947
    FORCOR:  cpu time      0.2124: real time      0.2136
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.63681-13339.06843-14530.03306   331.22255  -222.83267   894.14009
  Hartree  8697.74480  9746.89807  8668.49470   207.90291  -170.26529   710.13632
  E(xc)   -3261.08922 -3257.01772 -3259.94967    -0.99657    -0.05718     0.28497
  Local  -10023.48890-12227.81773 -9958.38631  -534.35442   397.68493 -1600.65364
  n-local  -530.33822  -581.81199  -550.37335    13.05196     0.06151    -3.26839
  augment   651.95250   657.58579   653.57046    -3.83099     0.21769    -0.84228
  Kinetic 19621.51402 19629.79473 19621.27953   -10.65382     7.45357    -1.48438
  Fock    -3082.95019 -3078.51887 -3082.26164     0.35971    -1.33938     0.93505
  -------------------------------------------------------------------------------------
  Total     -49.07164   -52.73576   -40.43897     2.70134    10.92317    -0.75226
  in kB     -25.94127   -27.87827   -21.37768     1.42804     5.77443    -0.39768
  external pressure =      -25.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.344E+01 -.115E+02 0.317E+02   -.380E+01 0.118E+02 -.311E+02   0.276E+00 -.200E+00 -.445E+00
   0.237E+01 -.582E+01 0.204E+02   -.272E+01 0.557E+01 -.199E+02   0.261E+00 0.183E+00 -.372E+00
   -.756E+00 0.834E+01 0.282E+02   0.804E+00 -.911E+01 -.278E+02   -.219E-01 0.556E+00 -.281E+00
   -.237E+01 -.106E+02 0.309E+02   0.188E+01 0.101E+02 -.304E+02   0.336E+00 0.329E+00 -.394E+00
   0.435E+01 -.671E+01 0.314E+02   -.463E+01 0.650E+01 -.308E+02   0.208E+00 0.160E+00 -.455E+00
   0.509E+01 0.270E+01 0.240E+02   -.539E+01 -.265E+01 -.235E+02   0.223E+00 -.232E-01 -.395E+00
   0.207E+01 -.533E+01 0.284E+02   -.258E+01 0.494E+01 -.279E+02   0.365E+00 0.281E+00 -.382E+00
   0.165E+02 -.157E+02 0.263E+02   -.164E+02 0.149E+02 -.258E+02   -.950E-01 0.562E+00 -.345E+00
   0.637E-01 0.197E+01 -.195E+02   0.177E+00 -.165E+01 0.191E+02   -.178E+00 -.238E+00 0.256E+00
   -.873E+00 0.858E+01 -.276E+02   0.114E+01 -.826E+01 0.272E+02   -.193E+00 -.230E+00 0.340E+00
   -.299E+01 0.699E+01 -.283E+02   0.329E+01 -.695E+01 0.276E+02   -.218E+00 -.393E-01 0.513E+00
   -.362E+01 0.494E+01 -.258E+02   0.394E+01 -.470E+01 0.253E+02   -.233E+00 -.185E+00 0.404E+00
   -.714E+01 0.246E+01 -.224E+02   0.751E+01 -.211E+01 0.219E+02   -.274E+00 -.261E+00 0.339E+00
   -.152E+02 0.155E+02 -.483E+02   0.155E+02 -.151E+02 0.480E+02   -.163E+00 -.333E+00 0.268E+00
   -.408E+01 0.758E+01 -.266E+02   0.442E+01 -.732E+01 0.260E+02   -.253E+00 -.192E+00 0.411E+00
   -.291E+01 -.106E+02 -.333E+02   0.330E+01 0.103E+02 0.326E+02   -.288E+00 0.208E+00 0.526E+00
   -.134E+02 -.489E+01 -.570E+01   0.126E+02 0.453E+01 0.484E+01   0.893E+00 0.395E+00 0.897E+00
   -.112E+02 -.774E+01 -.670E+01   0.105E+02 0.705E+01 0.584E+01   0.760E+00 0.754E+00 0.892E+00
   -.122E+02 -.724E+01 -.602E+01   0.114E+02 0.649E+01 0.524E+01   0.791E+00 0.805E+00 0.813E+00
   -.112E+02 -.766E+01 -.467E+01   0.107E+02 0.702E+01 0.399E+01   0.551E+00 0.698E+00 0.707E+00
   -.118E+02 -.572E+01 -.645E+01   0.118E+02 0.618E+01 0.616E+01   0.393E-01 -.462E+00 0.292E+00
   -.121E+02 -.612E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.784E+00 0.695E+00 0.821E+00
   -.114E+02 -.676E+01 -.567E+01   0.107E+02 0.613E+01 0.496E+01   0.800E+00 0.690E+00 0.735E+00
   0.126E+02 0.814E+01 0.644E+01   -.119E+02 -.747E+01 -.563E+01   -.793E+00 -.721E+00 -.848E+00
   0.129E+02 0.539E+01 0.562E+01   -.121E+02 -.479E+01 -.483E+01   -.799E+00 -.655E+00 -.815E+00
   0.147E+02 0.715E+01 0.907E+01   -.141E+02 -.645E+01 -.877E+01   -.567E+00 -.760E+00 -.316E+00
   0.130E+02 0.862E+01 0.556E+01   -.123E+02 -.796E+01 -.469E+01   -.768E+00 -.720E+00 -.904E+00
   0.116E+02 0.703E+01 0.491E+01   -.108E+02 -.634E+01 -.417E+01   -.851E+00 -.754E+00 -.772E+00
   0.958E+01 0.228E+01 0.262E+01   -.881E+01 -.165E+01 -.179E+01   -.812E+00 -.685E+00 -.859E+00
   0.117E+02 0.696E+01 0.721E+01   -.109E+02 -.629E+01 -.638E+01   -.884E+00 -.732E+00 -.860E+00
   0.124E+02 0.118E+02 0.151E+01   -.117E+02 -.103E+02 -.161E+01   -.776E+00 -.164E+01 0.125E+00
   -.188E+02 -.127E+02 -.177E+02   0.210E+02 0.131E+02 0.172E+02   -.215E+01 -.398E+00 0.501E+00
   -.155E+02 -.171E+02 -.214E+02   0.176E+02 0.177E+02 0.208E+02   -.212E+01 -.566E+00 0.627E+00
   -.226E+02 -.117E+02 -.120E+02   0.250E+02 0.115E+02 0.112E+02   -.235E+01 0.141E+00 0.719E+00
   -.191E+02 -.579E+01 -.226E+02   0.210E+02 0.579E+01 0.221E+02   -.185E+01 -.241E-02 0.442E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.211E+01 -.500E+00 0.701E+00
   -.193E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.167E+02   -.220E+01 -.391E+00 0.459E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.207E+01 -.277E+00 0.385E+00
   -.187E+02 -.105E+02 -.189E+02   0.210E+02 0.107E+02 0.183E+02   -.226E+01 -.139E+00 0.601E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.113E+02 -.174E+02   0.280E+01 -.831E-02 -.597E+00
   0.212E+02 0.117E+02 0.181E+02   -.228E+02 -.118E+02 -.177E+02   0.161E+01 0.118E+00 -.470E+00
   0.194E+02 0.132E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.217E+01 0.434E+00 -.586E+00
   0.187E+02 0.122E+02 0.180E+02   -.208E+02 -.126E+02 -.176E+02   0.201E+01 0.392E+00 -.445E+00
   -.187E+00 0.100E+02 0.190E+02   -.144E+01 -.104E+02 -.183E+02   0.160E+01 0.409E+00 -.736E+00
   0.185E+02 0.117E+02 0.179E+02   -.212E+02 -.115E+02 -.169E+02   0.262E+01 -.221E+00 -.921E+00
   0.179E+02 0.103E+02 0.179E+02   -.199E+02 -.106E+02 -.173E+02   0.202E+01 0.320E+00 -.612E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.114E+02 -.163E+02   0.219E+01 0.561E+00 -.649E+00
   -.701E+01 0.594E+01 -.234E+02   0.951E+01 -.547E+01 0.205E+02   -.246E+01 -.466E+00 0.287E+01
   0.572E+01 0.524E+01 -.385E+02   -.369E+01 -.533E+01 0.367E+02   -.202E+01 0.864E-01 0.176E+01
   -.966E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.198E+02   -.228E+01 -.873E-01 0.262E+01
   -.918E+01 0.870E+01 -.269E+02   0.114E+02 -.874E+01 0.242E+02   -.221E+01 0.439E-01 0.260E+01
   -.963E+01 0.663E+01 -.251E+02   0.113E+02 -.650E+01 0.232E+02   -.166E+01 -.129E+00 0.188E+01
   -.127E+02 0.749E+01 -.287E+02   0.149E+02 -.724E+01 0.257E+02   -.211E+01 -.246E+00 0.289E+01
   -.660E+01 0.103E+02 -.253E+02   0.899E+01 -.102E+02 0.226E+02   -.234E+01 -.909E-01 0.266E+01
   -.763E+01 0.958E+01 -.251E+02   0.999E+01 -.946E+01 0.225E+02   -.233E+01 -.125E+00 0.258E+01
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   0.723E+02 0.463E+02 -.751E+02   -.859E+02 -.533E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.620E+02 0.455E+02 -.809E+02   -.763E+02 -.520E+02 0.950E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.871E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.456E+02 -.769E+02   -.881E+02 -.522E+02 0.905E+02   0.112E+02 0.531E+01 -.110E+02
   -.302E+02 -.207E+02 -.147E+02   0.305E+02 0.200E+02 0.153E+02   -.132E+00 0.703E+00 -.334E+00
 -----------------------------------------------------------------------------------------------
   0.234E+00 -.177E+01 0.155E+01   -.199E-12 0.217E-12 -.444E-12   0.262E+00 0.118E+01 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59998      2.71700      4.97822         0.003582      0.025402     -0.005138
      1.60997     -1.00046     11.88376        -0.003112      0.000084      0.003330
      1.85179     10.11660      4.95427         0.018824     -0.014851     -0.001093
     -0.21771      6.48802     11.87329        -0.022792     -0.009744      0.002567
     10.92743      2.64906      4.98850         0.000020      0.000351      0.003547
      8.94981     -0.96837     11.85411         0.003668      0.015351     -0.006291
      9.10419     10.13141      4.98970        -0.013764     -0.009271      0.003550
      7.19599      6.46827     11.84010         0.029652     -0.018487      0.003694
     -0.06570      1.22933      1.91672        -0.002051     -0.004220      0.011106
     -2.03761     -2.43472      8.79681         0.000178      0.001919      0.000542
     -1.87003      8.70713      1.87696         0.002160     -0.006461     -0.000478
     -3.84873      5.08588      8.77948         0.002440     -0.002043     -0.005545
      7.27176      1.22726      1.91872         0.004251      0.000971      0.003381
      5.29526     -2.40791      8.81679         0.002484      0.002140      0.011243
      5.46944      8.73426      1.89225         0.001285     -0.002248     -0.002383
      3.48125      5.02898      8.76668         0.005227     -0.022761     -0.000980
      1.85364     -5.25308     12.34201        -0.005345     -0.002360      0.003067
      2.03422      5.94953      5.47003        -0.000938      0.002211      0.001247
      0.05543      2.29433     12.33867         0.001654     -0.000341     -0.001345
     11.18785     -1.59460      5.45780        -0.001233     -0.000120     -0.000451
      9.20404     -5.19930     12.34870         0.000814      0.001677     -0.002005
      9.36203      5.93514      5.46136         0.002052      0.001732     -0.000034
      7.38073      2.28245     12.34215        -0.000774      0.001568     -0.001073
     -0.29729      5.45138      1.41808        -0.001077     -0.001272     -0.001292
     -2.27954      1.81267      8.29857         0.001209     -0.000240      0.001974
     -2.12553     12.95814      1.38779        -0.002300     -0.002785     -0.002573
     -4.09172      9.30032      8.30061        -0.000233      0.002080     -0.000277
      7.02034      5.44422      1.42735         0.001442     -0.000877      0.000579
      5.04292      1.78444      8.30349         0.000835     -0.001909     -0.003031
      5.22610     12.96447      1.41894        -0.003698      0.000003     -0.001030
      3.23818      9.35917      8.26631         0.004265      0.005447      0.004152
      3.82951      5.40214      1.17052        -0.005084     -0.003963      0.008404
      1.84133      1.76426      8.06246         0.000508     -0.002113     -0.002405
      2.03059     12.90018      1.17057        -0.003497     -0.001451     -0.000511
      0.03049      9.28693      8.03801         0.000094      0.000439      0.006216
     11.15848      5.39669      1.17009         0.009529      0.001348     -0.001152
      9.18541      1.74666      8.06228        -0.003712      0.004983      0.002734
      9.34581     12.91564      1.16378         0.005945     -0.004376     -0.007485
      7.36873      9.24406      8.05995         0.002344      0.002676     -0.000325
     -0.28703     -1.50818      5.71854        -0.002943      0.006458      0.005007
     -2.26894     -5.16931     12.56589         0.000399     -0.005220      0.000748
     -2.09594      5.98787      5.70463         0.004556      0.007429     -0.000031
     -4.07414      2.33770     12.58290        -0.007310     -0.001171     -0.004527
      7.11583     -1.53072      5.71419        -0.000079      0.007889      0.001209
      5.03317     -5.17129     12.60169        -0.007595     -0.003206      0.003822
      5.22856      5.98519      5.71306        -0.000950     -0.002023     -0.000794
      3.24876      2.33948     12.58276         0.000849      0.002910     -0.001016
      3.77296      2.43088      1.05552        -0.000865     -0.007968      0.003638
      1.74623     -1.22159      8.03036        -0.002513     -0.002899     -0.002765
      1.97543      9.92575      1.07393        -0.001192     -0.002089     -0.000395
     -0.01767      6.29862      7.95627         0.006545      0.003728     -0.000301
     11.09666      2.40131      1.08275         0.001114      0.000133     -0.003594
      9.16987     -1.23203      7.96631         0.002325      0.003317     -0.001207
      9.30225      9.92685      1.07464         0.009125      0.002266     -0.007010
      7.31459      6.26820      7.95605         0.001142      0.006096      0.002306
     -0.23106      1.46883      5.80851         0.003613      0.004035     -0.002912
     -2.22358     -2.18736     12.67782        -0.003645     -0.004380      0.002737
     -2.05124      8.96658      5.80443         0.004009      0.001633      0.002145
     -4.02378      5.31526     12.67824        -0.002784     -0.001522     -0.000932
      7.08965      1.45169      5.81591         0.001766     -0.001519     -0.002159
      5.09910     -2.19398     12.69107        -0.001569      0.001139      0.000864
      5.29482      8.96909      5.79840        -0.002182     -0.000859      0.002276
      3.29362      5.31696     12.68336        -0.004514      0.003381     -0.002369
      3.62243     -0.19430      2.67146        -0.008685     -0.005148     -0.003754
      1.63270     -3.85267      9.63466        -0.002772     -0.001729      0.003440
      1.83221      7.31913      2.74335        -0.001989     -0.003322      0.001447
     -0.15198      3.69295      9.62369         0.002869     -0.002500     -0.001269
     10.95656     -0.20609      2.74609        -0.001832      0.000065     -0.001325
      8.98273     -3.84391      9.60618         0.003156      0.004231     -0.000283
      9.15652      7.31535      2.74353         0.004772      0.001836      0.002749
      7.17376      3.65762      9.62537         0.000130      0.000961     -0.000096
     -0.09192      4.07371      4.13692         0.000690      0.002558     -0.001962
     -2.07538      0.42372     11.01184        -0.001685      0.001026     -0.001561
     -1.95498     11.56515      4.10728        -0.002832      0.000115     -0.019498
     -3.87909      7.92536     11.01305         0.000622     -0.002448     -0.003054
      7.22646      4.06250      4.14489        -0.000857      0.000073     -0.001354
      5.24766      0.41328     11.02173        -0.001650      0.002976      0.000990
      5.48217     11.57361      4.12477        -0.002653      0.001984      0.002247
      3.40294      7.93151     11.02780        -0.003907      0.002659      0.002119
     -1.79902     -1.97717      5.84285        -0.002368      0.000039     -0.000851
     -3.79740     -5.62133     12.70159         0.001077      0.002738     -0.002280
     -3.62099      5.54488      5.84225         0.002845      0.005552      0.001153
     -5.60099      1.89649     12.72022         0.002782      0.000574     -0.001996
      5.59869     -2.02435      5.87218         0.000441      0.005609      0.004201
      3.51913     -5.63894     12.73145        -0.002670      0.003606      0.007956
      3.69984      5.54758      5.85469         0.003898     -0.000646     -0.003385
      1.72263      1.90042     12.71912         0.000452     -0.000618      0.000925
      5.35588      5.84102      1.03573         0.001117     -0.003832      0.003296
      3.37483      2.17785      7.92550         0.004968      0.002087     -0.000833
      3.55428     13.34630      1.04548        -0.001241      0.001034     -0.000200
      1.56672      9.70812      7.90841         0.004802      0.002644      0.009405
     12.68468      5.83909      1.03430        -0.002562      0.002027     -0.003696
     10.70468      2.20696      7.91214         0.000670     -0.000138     -0.000356
     10.86898     13.36668      1.01237        -0.007689     -0.000346     -0.003479
      8.89189      9.69155      7.92647        -0.004821     -0.000848     -0.000750
      3.89006      1.36678      2.28497        -0.004365      0.000933      0.004343
      1.83649     -2.26239      9.26390        -0.002155     -0.001525      0.003760
      2.09925      8.88440      2.31424         0.002628     -0.002349     -0.003358
      0.10176      5.26511      9.20505         0.002541     -0.002612     -0.000454
     11.22421      1.36189      2.31951        -0.002160     -0.001073      0.001751
      9.28005     -2.28558      9.20059         0.007823      0.006968      0.001376
      9.41973      8.88247      2.31346         0.001044     -0.002997     -0.000063
      7.44079      5.22146      9.19176        -0.001177     -0.000372     -0.001353
     -0.34664      2.50607      4.56497        -0.002162      0.002757      0.002106
     -2.34262     -1.14227     11.44133         0.001997     -0.001181      0.000704
     -2.19001     10.01505      4.55968         0.006738      0.003049      0.004231
     -4.16051      6.36551     11.44816         0.003036     -0.004890     -0.004508
      6.96469      2.49616      4.57835         0.001234      0.000537     -0.001614
      4.97454     -1.15108     11.45295        -0.002517      0.001373     -0.000398
      5.18831     10.01500      4.56051        -0.002704     -0.001743     -0.001935
      3.18142      6.37451     11.43872        -0.005948      0.001161      0.000126
      5.03640      2.33684      0.10708        -0.007982     -0.006983      0.005441
      3.05257     -1.33697      7.11610        -0.001207     -0.007655     -0.000704
      3.23510      9.86124      0.11236         0.000096     -0.000810     -0.002053
      1.25050      6.22314      7.00325         0.001975      0.001268      0.002611
     12.34730      2.28800      0.10073        -0.006763     -0.006311     -0.000453
     10.41826     -1.32977      6.99599        -0.002484      0.006559      0.001117
     10.56394      9.84493      0.11597        -0.003051      0.000695      0.004218
      8.56952      6.20038      6.98968        -0.000276      0.000142     -0.000345
     -1.48930      1.54572      6.76893         0.000494      0.003395      0.002768
     -3.48336     -2.11807     13.64167         0.001187     -0.003481     -0.006422
     -3.30705      9.04631      6.76597         0.005718      0.009672     -0.000550
     -5.28858      5.38503     13.63475         0.002395     -0.000220     -0.006955
      5.82033      1.51158      6.76767         0.000795     -0.002090     -0.002589
      3.84597     -2.12575     13.65885         0.000546      0.001991     -0.001731
      4.02626      9.06422      6.75258         0.001989     -0.001232     -0.000133
      2.03149      5.41542     13.63406        -0.003251     -0.002095     -0.001523
      4.85703     -1.08412      2.12108        -0.004136     -0.000302     -0.002410
      2.87898     -4.67279      8.96938        -0.000589     -0.001956      0.008514
      3.05736      6.44618      2.11884         0.006669     -0.006533      0.002762
      1.08600      2.84074      8.98745         0.002295     -0.003821      0.002589
     12.18296     -1.07398      2.11478        -0.002392      0.003726      0.004138
     10.19322     -4.74839      9.00967        -0.002066      0.002210     -0.003989
     10.38368      6.43945      2.11835        -0.001493     -0.000922      0.000484
      8.40282      2.78050      9.01386         0.007297     -0.001841     -0.002536
     -1.32382      4.94038      4.75826         0.000549      0.008151     -0.005017
     -3.30669      1.28970     11.63571        -0.000580     -0.003107      0.000365
     -3.09801     12.48841      4.77273         0.000585      0.004989     -0.005881
     -5.10181      8.81523     11.62528        -0.000994     -0.003705      0.002769
      5.99450      4.93050      4.76980         0.000198     -0.001120     -0.001607
      4.02203      1.29380     11.63630         0.000205      0.001696     -0.004152
      4.28147     12.47729      4.75394        -0.004287     -0.005881      0.001410
      2.20965      8.81301     11.65007        -0.004578      0.001262      0.003519
      3.68966     -0.20567      4.29649        -0.004099     -0.002550      0.001576
      1.73796     -3.92512     11.22624        -0.006217     -0.000584      0.005062
      1.92007      7.27861      4.34291        -0.000171      0.002489     -0.000229
     -0.06134      3.63319     11.22119         0.000326     -0.001180      0.001605
     11.04532     -0.25974      4.34243        -0.003624      0.000061     -0.000431
      9.03414     -3.90891     11.20836        -0.001098      0.002207     -0.002446
      9.24518      7.27014      4.34157        -0.000007      0.000461     -0.002243
      7.25172      3.61863     11.22457        -0.000789      0.000955     -0.000607
     -0.17419      4.11598      2.53755         0.000955     -0.000951     -0.000061
     -2.15690      0.47500      9.41391        -0.001067     -0.001133      0.002418
     -2.02148     11.63040      2.51919        -0.003078     -0.002995      0.004626
     -3.95848      7.96504      9.41558        -0.002495      0.000204     -0.000936
      7.13498      4.10741      2.54652         0.001181     -0.000563     -0.000948
      5.16606      0.45104      9.42240        -0.000666     -0.000560     -0.003018
      5.38204     11.62527      2.52850        -0.006273     -0.000025      0.000615
      3.39833      8.03255      9.42907         0.007325      0.008413      0.002847
      3.66944      3.89131      1.75537        -0.000753      0.000664      0.005362
      1.65312      0.26483      8.67113         0.004119     -0.001726     -0.006191
      1.86024     11.39878      1.76338        -0.000913     -0.004090     -0.001436
     -0.13363      7.78120      8.62608         0.003763      0.001529      0.006243
     11.01340      3.87990      1.74463         0.004598     -0.001559     -0.004312
      9.06143      0.23581      8.65242        -0.003070      0.001889      0.001230
      9.19891     11.40712      1.74624        -0.000975      0.001394     -0.001605
      7.20272      7.73860      8.64925        -0.002369     -0.003351     -0.002517
     -0.12114     -0.00714      5.12643        -0.003376      0.001299      0.001282
     -2.12383     -3.65994     11.98516         0.004932     -0.000340     -0.000043
     -1.93508      7.49916      5.11915         0.003147      0.005565      0.002113
     -3.90847      3.84553     11.99631         0.000746     -0.005317     -0.002482
      7.20391     -0.02146      5.12643         0.006510     -0.001127     -0.001126
      5.20260     -3.67202     12.00832        -0.003449     -0.000734      0.001582
      5.38807      7.49307      5.12607         0.001727     -0.001190     -0.001444
      3.40377      3.85186     11.99480        -0.002353      0.001711     -0.001362
      1.31249      4.54280      4.73293        -0.000438      0.003210     -0.000751
     -0.66951      0.88850     11.60507         0.001285      0.000147      0.001936
     -0.49719     11.99336      4.68238         0.004779      0.006774     -0.006454
     -2.47033      8.37540     11.61187        -0.000202     -0.002775     -0.000546
      8.63548      4.52820      4.72883         0.000682      0.000364     -0.000449
      6.65781      0.87348     11.60875        -0.001757     -0.000666     -0.003172
      6.89475     12.02034      4.71614        -0.004835      0.000748      0.000192
      4.84103      8.41213     11.59168        -0.004202      0.001098      0.005511
      2.21211     -0.67510      2.12476        -0.002541      0.000310     -0.001067
      0.23561     -4.33238      9.03659         0.000125      0.001491      0.003936
      0.42234      6.85715      2.15686         0.004241     -0.001562     -0.001531
     -1.55487      3.22023      9.03166         0.001857     -0.001089      0.001770
      9.54761     -0.66287      2.15307         0.001032     -0.000726     -0.001001
      7.56662     -4.28657      9.01450         0.002587      0.012604     -0.004706
      7.74705      6.85070      2.15910        -0.000348     -0.000565     -0.000066
      5.76660      3.19405      9.03177         0.001115     -0.003528     -0.003074
      1.17103      1.76739      6.57795         0.000754      0.005444     -0.000967
     -0.82408     -1.88594     13.44950        -0.000547     -0.004520      0.007314
     -0.64929      9.30932      6.55576         0.005651      0.002043      0.006049
     -2.62965      5.63429     13.45491         0.003045     -0.004395     -0.000369
      8.48542      1.75467      6.59020         0.000424      0.003973      0.000282
      6.50471     -1.89051     13.45026        -0.002029      0.000324     -0.004415
      6.68513      9.27186      6.58230        -0.002231      0.001007     -0.003187
      4.69009      5.64764     13.44238        -0.005562      0.002532     -0.000035
      2.37456      2.11400      0.29070        -0.002368     -0.001936      0.002214
      0.39131     -1.53382      7.19805        -0.002107     -0.001727     -0.003170
      0.57596      9.61813      0.30561         0.000837     -0.002340      0.001034
     -1.40923      5.97581      7.18200         0.003908      0.002336     -0.002848
      9.69936      2.09314      0.31247        -0.004883     -0.000656      0.001716
      7.77502     -1.54145      7.19616         0.002053      0.001877      0.002407
      7.90264      9.62595      0.30244         0.000249      0.000228     -0.002429
      5.91070      5.96331      7.19259        -0.001134     -0.001332     -0.002645
      3.85267     -1.58030      5.49144         0.000124     -0.000159     -0.000096
 -----------------------------------------------------------------------------------
    total drift:                               -0.000743      0.027053     -0.008176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.18983300 eV

  energy  without entropy=    -2095.16162352  energy(sigma->0) =    -2095.17572826

 d Force = 0.2233391E-03[ 0.183E-03, 0.264E-03]  d Energy = 0.2259260E-03-0.259E-05
 d Force =-0.1026590E-01[-0.106E-01,-0.994E-02]  d Ewald  =-0.1026615E-01 0.253E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9341: real time      2.9463


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.534E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8537
 eigenvalue spectrum of G is  5.3268  0.1951  0.0391


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0933
    FEWALD:  cpu time      0.0125: real time      0.0126
    ORTHCH:  cpu time      0.6963: real time      0.6999
    POTLOK:  cpu time      2.9365: real time      2.9504
    EDDIAG:  cpu time     83.2881: real time     83.7558
    CHARGE:  cpu time      0.2542: real time      0.2571
 writing wavefunctions
     LOOP+:  cpu time   1683.0084: real time   1705.1428


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2452
    SETDIJ:  cpu time      2.6945: real time      2.7075
    TRIAL :  cpu time     85.6846: real time     86.2055
    CORREC:  cpu time     86.7287: real time     87.1881
    CHARGE:  cpu time      0.2614: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    175.6275: real time    176.6240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2702065E-02  (-0.2359777E-02)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853741 magnetization       3.5729716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.20497620
  -exchange      EXHF   =      4799.97582664
  -V(xc)+E(xc)   XCENC  =      1967.00912326
  PAW double counting   =    318901.95164762  -318024.43640783
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.28836931
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18712995 eV

  energy without entropy =    -2095.15892047  energy(sigma->0) =    -2095.17302521
  exchange ACFDT corr.  =        -0.61942868  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2461
    SETDIJ:  cpu time      2.6949: real time      2.7067
    TRIAL :  cpu time     85.7493: real time     86.1901
    CORREC:  cpu time     86.7508: real time     87.2023
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.6989: real time    176.6072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2362452E-02  (-0.5081080E-03)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853646 magnetization       3.5729873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.29177437
  -exchange      EXHF   =      4799.97767534
  -V(xc)+E(xc)   XCENC  =      1967.01015155
  PAW double counting   =    318904.96020598  -318027.44376549
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20801129
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18949240 eV

  energy without entropy =    -2095.16128292  energy(sigma->0) =    -2095.17538766
  exchange ACFDT corr.  =        -0.61956422  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2472
    SETDIJ:  cpu time      2.6899: real time      2.7017
    TRIAL :  cpu time     85.8170: real time     86.2994
    CORREC:  cpu time     86.5374: real time     86.9867
    CHARGE:  cpu time      0.2512: real time      0.2525
    --------------------------------------------
      LOOP:  cpu time    175.5424: real time    176.5010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5082684E-03  (-0.7643532E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853930 magnetization       3.5729751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.28547020
  -exchange      EXHF   =      4799.97660578
  -V(xc)+E(xc)   XCENC  =      1967.00949907
  PAW double counting   =    318904.67296675  -318027.15719840
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21242955
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19000067 eV

  energy without entropy =    -2095.16179119  energy(sigma->0) =    -2095.17589593
  exchange ACFDT corr.  =        -0.61954373  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2470: real time      0.2482
    SETDIJ:  cpu time      2.6883: real time      2.6999
    TRIAL :  cpu time     86.9761: real time     87.4613
    CORREC:  cpu time     87.4093: real time     88.0179
    CHARGE:  cpu time      0.2621: real time      0.2636
    --------------------------------------------
      LOOP:  cpu time    177.5940: real time    178.7034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7636080E-04  (-0.1816498E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854106 magnetization       3.5729858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.28150228
  -exchange      EXHF   =      4799.97732671
  -V(xc)+E(xc)   XCENC  =      1967.00969792
  PAW double counting   =    318904.55288106  -318027.03631384
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21819246
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19007703 eV

  energy without entropy =    -2095.16186755  energy(sigma->0) =    -2095.17597229
  exchange ACFDT corr.  =        -0.61954201  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2454
    SETDIJ:  cpu time      2.6937: real time      2.7055
    TRIAL :  cpu time     85.8073: real time     86.2636
    CORREC:  cpu time     86.7570: real time     87.2533
    CHARGE:  cpu time      0.2583: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    175.7709: real time    176.7406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1813708E-04  (-0.4478261E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854191 magnetization       3.5729953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.28182255
  -exchange      EXHF   =      4799.97772980
  -V(xc)+E(xc)   XCENC  =      1967.00982688
  PAW double counting   =    318905.14941750  -318027.63284680
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21842587
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19009517 eV

  energy without entropy =    -2095.16188569  energy(sigma->0) =    -2095.17599043
  exchange ACFDT corr.  =        -0.61955248  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2454
    SETDIJ:  cpu time      2.6964: real time      2.7081
    TRIAL :  cpu time     85.8073: real time     86.3026
    CORREC:  cpu time     89.5172: real time     90.0494
    CHARGE:  cpu time      0.2658: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    178.5423: real time    179.5860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4456507E-05  (-0.1482140E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854154 magnetization       3.5729968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.28158601
  -exchange      EXHF   =      4799.97780239
  -V(xc)+E(xc)   XCENC  =      1967.00983647
  PAW double counting   =    318905.74245605  -318028.22602201
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21861238
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19009962 eV

  energy without entropy =    -2095.16189015  energy(sigma->0) =    -2095.17599489
  exchange ACFDT corr.  =        -0.61956007  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2439
    SETDIJ:  cpu time      2.6940: real time      2.7067
    TRIAL :  cpu time     85.8642: real time     86.3066
    CORREC:  cpu time     86.9295: real time     87.4144
    CHARGE:  cpu time      0.2643: real time      0.2656
    --------------------------------------------
      LOOP:  cpu time    176.0065: real time    176.9515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473481E-05  (-0.5839687E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854111 magnetization       3.5729950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.28120794
  -exchange      EXHF   =      4799.97782100
  -V(xc)+E(xc)   XCENC  =      1967.00982520
  PAW double counting   =    318906.07888382  -318028.56242676
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21902228
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19010110 eV

  energy without entropy =    -2095.16189162  energy(sigma->0) =    -2095.17599636
  exchange ACFDT corr.  =        -0.61956569  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2448
    SETDIJ:  cpu time      2.6941: real time      2.7053
    TRIAL :  cpu time     86.1563: real time     86.8249
    CORREC:  cpu time     87.5497: real time     88.1293
    EDDIAG:  cpu time     83.3232: real time     83.7360
    CHARGE:  cpu time      0.2961: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time    260.2743: real time    261.9516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5828533E-06  (-0.2891950E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854122 magnetization       3.5729940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.94348375
  -Hartree energ DENC   =    -27113.28060475
  -exchange      EXHF   =      4799.97781219
  -V(xc)+E(xc)   XCENC  =      1967.00980726
  PAW double counting   =    318906.15191645  -318028.63541985
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21964374
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19010168 eV

  energy without entropy =    -2095.16189220  energy(sigma->0) =    -2095.17599694
  exchange ACFDT corr.  =        -0.61957131  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9696


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2716       2  -5.0965       3  -5.2810       4  -5.1705       5  -5.1278
       6  -5.1737       7  -5.1365       8  -5.2740       9  -5.2536      10  -5.1534
      11  -5.1699      12  -5.0938      13  -5.1968      14  -5.2136      15  -5.1112
      16  -5.2694      17 -70.7255      18 -70.7495      19 -70.6984      20 -70.7322
      21 -71.2063      22 -70.6918      23 -70.7047      24 -70.7346      25 -70.6923
      26 -70.8865      27 -70.7361      28 -70.7023      29 -70.7369      30 -70.7823
      31 -71.0794      32 -81.9789      33 -82.0290      34 -82.0843      35 -82.0982
      36 -82.0044      37 -81.9656      38 -82.0293      39 -82.0184      40 -82.0975
      41 -82.0812      42 -81.9718      43 -81.9476      44 -82.0696      45 -82.1559
      46 -81.9880      47 -81.9812      48 -82.0593      49 -82.1366      50 -81.9658
      51 -81.9925      52 -82.1427      53 -81.9945      54 -81.9562      55 -81.9602
      56 -81.9816      57 -81.9783      58 -82.0905      59 -82.0096      60 -81.9997
      61 -81.9858      62 -82.0417      63 -82.1285      64 -82.0228      65 -81.6590
      66 -81.6287      67 -81.6200      68 -81.6597      69 -81.8229      70 -81.6056
      71 -81.6184      72 -81.6282      73 -81.5750      74 -82.0628      75 -81.6549
      76 -81.6157      77 -81.6221      78 -81.6636      79 -82.2864      80 -63.4584
      81 -63.6310      82 -63.3762      83 -63.3875      84 -63.8215      85 -63.5211
      86 -63.4312      87 -63.3806      88 -63.3934      89 -63.4459      90 -63.4800
      91 -63.6052      92 -63.4219      93 -63.3774      94 -63.4980      95 -63.4271
      96 -64.5123      97 -64.3310      98 -64.2399      99 -64.2368     100 -64.3125
     101 -64.3612     102 -64.2147     103 -64.2328     104 -64.2422     105 -64.2080
     106 -64.5637     107 -64.2684     108 -64.2401     109 -64.2452     110 -64.2910
     111 -64.6661     112 -63.3830     113 -63.8709     114 -63.2974     115 -63.3458
     116 -63.7228     117 -63.3462     118 -63.2927     119 -63.2951     120 -63.3074
     121 -63.3310     122 -63.3786     123 -63.4082     124 -63.3486     125 -63.3072
     126 -63.4838     127 -63.4094     128 -64.3888     129 -64.2022     130 -64.1212
     131 -64.1479     132 -64.1608     133 -64.2387     134 -64.1215     135 -64.1048
     136 -64.1112     137 -64.0792     138 -64.4336     139 -64.1857     140 -64.1249
     141 -64.1162     142 -64.2086     143 -64.5724     144 -64.2993     145 -63.1045
     146 -63.1134     147 -63.0810     148 -63.1148     149 -63.4539     150 -63.0603
     151 -63.0896     152 -63.1048     153 -63.0443     154 -63.4084     155 -63.1053
     156 -63.0767     157 -63.0995     158 -63.1289     159 -64.1056     160 -64.1795
     161 -64.2636     162 -64.1778     163 -64.1802     164 -64.2236     165 -64.1444
     166 -64.1398     167 -64.1528     168 -64.2010     169 -64.1714     170 -64.1626
     171 -64.1233     172 -64.2157     173 -64.2196     174 -64.1536     175 -64.1986
     176 -63.0992     177 -63.0344     178 -64.3627     179 -63.1240     180 -63.0580
     181 -63.0737     182 -63.1155     183 -64.5883     184 -63.3987     185 -63.1090
     186 -63.0878     187 -63.0570     188 -63.1180     189 -63.3529     190 -63.0488
     191 -63.0936     192 -64.2418     193 -64.2108     194 -64.3099     195 -64.2893
     196 -64.2172     197 -64.2147     198 -64.2598     199 -64.3114     200 -64.3016
     201 -64.3776     202 -64.1893     203 -64.2012     204 -64.3743     205 -64.2825
     206 -64.1931     207 -64.2076     208 -42.7086



 E-fermi :  -1.2644     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2400716977

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8191      1.00000
      2     -23.7533      1.00000
      3     -23.7163      1.00000
      4     -23.6949      1.00000
      5     -23.5951      1.00000
      6     -23.5861      1.00000
      7     -23.5533      1.00000
      8     -23.5488      1.00000
      9     -23.4685      1.00000
     10     -23.3764      1.00000
     11     -23.3370      1.00000
     12     -23.2862      1.00000
     13     -23.2723      1.00000
     14     -23.2546      1.00000
     15     -23.2445      1.00000
     16     -23.2238      1.00000
     17     -23.0491      1.00000
     18     -23.0286      1.00000
     19     -23.0147      1.00000
     20     -22.9959      1.00000
     21     -22.9906      1.00000
     22     -22.9818      1.00000
     23     -22.9631      1.00000
     24     -22.9562      1.00000
     25     -22.9518      1.00000
     26     -22.9442      1.00000
     27     -22.9292      1.00000
     28     -22.9251      1.00000
     29     -22.7026      1.00000
     30     -22.6208      1.00000
     31     -22.5767      1.00000
     32     -22.5474      1.00000
     33     -22.4491      1.00000
     34     -22.4000      1.00000
     35     -22.3707      1.00000
     36     -22.3441      1.00000
     37     -22.3382      1.00000
     38     -22.3369      1.00000
     39     -22.3158      1.00000
     40     -22.3102      1.00000
     41     -22.2970      1.00000
     42     -22.2882      1.00000
     43     -22.2731      1.00000
     44     -22.2588      1.00000
     45     -22.1409      1.00000
     46     -21.9763      1.00000
     47     -21.9399      1.00000
     48     -21.9049      1.00000
     49     -21.8629      1.00000
     50     -21.8553      1.00000
     51     -21.8545      1.00000
     52     -21.8338      1.00000
     53     -21.8217      1.00000
     54     -21.8169      1.00000
     55     -21.8160      1.00000
     56     -21.8146      1.00000
     57     -21.8087      1.00000
     58     -21.7978      1.00000
     59     -21.7947      1.00000
     60     -21.7886      1.00000
     61     -21.7871      1.00000
     62     -21.7751      1.00000
     63     -21.7625      1.00000
     64     -21.7552      1.00000
     65     -21.7463      1.00000
     66     -21.7426      1.00000
     67     -21.7347      1.00000
     68     -21.5998      1.00000
     69     -21.5823      1.00000
     70     -21.5208      1.00000
     71     -21.4953      1.00000
     72     -21.4805      1.00000
     73     -21.4500      1.00000
     74     -21.4369      1.00000
     75     -21.4105      1.00000
     76     -21.4040      1.00000
     77     -21.3844      1.00000
     78     -21.3732      1.00000
     79     -21.3628      1.00000
     80     -21.3558      1.00000
     81     -21.3239      1.00000
     82     -21.3186      1.00000
     83     -21.2861      1.00000
     84     -21.2848      1.00000
     85     -21.2788      1.00000
     86     -21.2644      1.00000
     87     -21.2381      1.00000
     88     -21.1538      1.00000
     89     -21.1441      1.00000
     90     -21.0873      1.00000
     91     -21.0799      1.00000
     92     -21.0685      1.00000
     93     -21.0497      1.00000
     94     -21.0450      1.00000
     95     -21.0299      1.00000
     96     -21.0124      1.00000
     97     -21.0004      1.00000
     98     -20.9879      1.00000
     99     -20.9822      1.00000
    100     -20.9745      1.00000
    101     -20.9701      1.00000
    102     -20.9617      1.00000
    103     -20.9551      1.00000
    104     -20.9520      1.00000
    105     -20.9324      1.00000
    106     -20.9132      1.00000
    107     -20.9114      1.00000
    108     -20.9051      1.00000
    109     -20.8940      1.00000
    110     -20.8861      1.00000
    111     -20.8789      1.00000
    112     -20.8764      1.00000
    113     -20.8701      1.00000
    114     -20.8686      1.00000
    115     -20.8323      1.00000
    116     -20.8195      1.00000
    117     -20.7330      1.00000
    118     -20.7276      1.00000
    119     -20.6947      1.00000
    120     -20.6814      1.00000
    121     -20.6525      1.00000
    122     -20.6472      1.00000
    123     -20.5442      1.00000
    124     -20.5430      1.00000
    125     -20.5201      1.00000
    126     -20.5099      1.00000
    127     -20.4802      1.00000
    128     -20.4727      1.00000
    129     -13.5585      1.00000
    130     -13.5556      1.00000
    131     -13.5497      1.00000
    132     -13.5417      1.00000
    133     -13.5314      1.00000
    134     -13.5308      1.00000
    135     -13.5229      1.00000
    136     -13.5201      1.00000
    137     -13.5125      1.00000
    138     -13.5009      1.00000
    139     -13.4988      1.00000
    140     -13.4940      1.00000
    141     -13.4876      1.00000
    142     -13.4843      1.00000
    143     -13.4790      1.00000
    144     -13.4753      1.00000
    145     -13.4677      1.00000
    146     -13.4582      1.00000
    147     -13.4577      1.00000
    148     -13.4535      1.00000
    149     -13.4518      1.00000
    150     -13.4479      1.00000
    151     -13.4356      1.00000
    152     -13.4288      1.00000
    153     -13.4273      1.00000
    154     -13.4250      1.00000
    155     -13.4224      1.00000
    156     -13.4173      1.00000
    157     -13.4084      1.00000
    158     -13.4057      1.00000
    159     -13.3976      1.00000
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    756      12.1347      0.00000
    757      12.1526      0.00000
    758      12.1587      0.00000
    759      12.1696      0.00000
    760      12.2050      0.00000
    761      12.2082      0.00000
    762      12.2278      0.00000
    763      12.2355      0.00000
    764      12.2423      0.00000
    765      12.2535      0.00000
    766      12.2787      0.00000
    767      12.2905      0.00000
    768      12.3743      0.00000
 Fermi energy:        -1.2644361445

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7838      1.00000
      2     -23.7501      1.00000
      3     -23.7178      1.00000
      4     -23.6893      1.00000
      5     -23.5885      1.00000
      6     -23.5845      1.00000
      7     -23.5531      1.00000
      8     -23.5447      1.00000
      9     -23.4177      1.00000
     10     -23.3847      1.00000
     11     -23.3418      1.00000
     12     -23.2831      1.00000
     13     -23.2655      1.00000
     14     -23.2508      1.00000
     15     -23.2408      1.00000
     16     -23.2198      1.00000
     17     -23.0403      1.00000
     18     -23.0213      1.00000
     19     -23.0075      1.00000
     20     -22.9990      1.00000
     21     -22.9923      1.00000
     22     -22.9771      1.00000
     23     -22.9582      1.00000
     24     -22.9546      1.00000
     25     -22.9493      1.00000
     26     -22.9408      1.00000
     27     -22.9263      1.00000
     28     -22.9200      1.00000
     29     -22.6382      1.00000
     30     -22.6160      1.00000
     31     -22.5771      1.00000
     32     -22.5421      1.00000
     33     -22.4316      1.00000
     34     -22.3842      1.00000
     35     -22.3612      1.00000
     36     -22.3409      1.00000
     37     -22.3334      1.00000
     38     -22.3321      1.00000
     39     -22.3120      1.00000
     40     -22.3083      1.00000
     41     -22.2990      1.00000
     42     -22.2862      1.00000
     43     -22.2728      1.00000
     44     -22.2500      1.00000
     45     -21.9675      1.00000
     46     -21.9470      1.00000
     47     -21.9112      1.00000
     48     -21.8640      1.00000
     49     -21.8620      1.00000
     50     -21.8500      1.00000
     51     -21.8393      1.00000
     52     -21.8217      1.00000
     53     -21.8176      1.00000
     54     -21.8162      1.00000
     55     -21.8142      1.00000
     56     -21.8094      1.00000
     57     -21.7974      1.00000
     58     -21.7945      1.00000
     59     -21.7883      1.00000
     60     -21.7869      1.00000
     61     -21.7743      1.00000
     62     -21.7580      1.00000
     63     -21.7463      1.00000
     64     -21.7425      1.00000
     65     -21.7375      1.00000
     66     -21.7348      1.00000
     67     -21.6105      1.00000
     68     -21.5749      1.00000
     69     -21.5409      1.00000
     70     -21.4904      1.00000
     71     -21.4691      1.00000
     72     -21.4460      1.00000
     73     -21.4257      1.00000
     74     -21.4108      1.00000
     75     -21.3823      1.00000
     76     -21.3696      1.00000
     77     -21.3643      1.00000
     78     -21.3269      1.00000
     79     -21.3215      1.00000
     80     -21.2859      1.00000
     81     -21.2825      1.00000
     82     -21.2719      1.00000
     83     -21.2488      1.00000
     84     -21.2263      1.00000
     85     -21.1695      1.00000
     86     -21.1645      1.00000
     87     -21.1432      1.00000
     88     -21.1261      1.00000
     89     -21.0977      1.00000
     90     -21.0769      1.00000
     91     -21.0679      1.00000
     92     -21.0623      1.00000
     93     -21.0453      1.00000
     94     -21.0432      1.00000
     95     -21.0116      1.00000
     96     -21.0003      1.00000
     97     -20.9979      1.00000
     98     -20.9823      1.00000
     99     -20.9765      1.00000
    100     -20.9729      1.00000
    101     -20.9697      1.00000
    102     -20.9601      1.00000
    103     -20.9517      1.00000
    104     -20.9459      1.00000
    105     -20.9165      1.00000
    106     -20.9130      1.00000
    107     -20.9110      1.00000
    108     -20.8973      1.00000
    109     -20.8924      1.00000
    110     -20.8819      1.00000
    111     -20.8762      1.00000
    112     -20.8700      1.00000
    113     -20.8685      1.00000
    114     -20.8330      1.00000
    115     -20.8320      1.00000
    116     -20.8194      1.00000
    117     -20.7326      1.00000
    118     -20.7276      1.00000
    119     -20.6937      1.00000
    120     -20.6814      1.00000
    121     -20.6525      1.00000
    122     -20.6472      1.00000
    123     -20.5440      1.00000
    124     -20.5429      1.00000
    125     -20.5192      1.00000
    126     -20.5100      1.00000
    127     -20.4802      1.00000
    128     -20.4727      1.00000
    129     -13.5589      1.00000
    130     -13.5557      1.00000
    131     -13.5497      1.00000
    132     -13.5417      1.00000
    133     -13.5315      1.00000
    134     -13.5308      1.00000
    135     -13.5229      1.00000
    136     -13.5201      1.00000
    137     -13.5124      1.00000
    138     -13.5009      1.00000
    139     -13.4988      1.00000
    140     -13.4938      1.00000
    141     -13.4878      1.00000
    142     -13.4846      1.00000
    143     -13.4790      1.00000
    144     -13.4755      1.00000
    145     -13.4671      1.00000
    146     -13.4582      1.00000
    147     -13.4577      1.00000
    148     -13.4534      1.00000
    149     -13.4517      1.00000
    150     -13.4478      1.00000
    151     -13.4356      1.00000
    152     -13.4288      1.00000
    153     -13.4273      1.00000
    154     -13.4250      1.00000
    155     -13.4221      1.00000
    156     -13.4173      1.00000
    157     -13.4084      1.00000
    158     -13.4057      1.00000
    159     -13.3976      1.00000
    160     -13.3923      1.00000
    161     -13.3892      1.00000
    162     -13.3846      1.00000
    163     -13.3825      1.00000
    164     -13.3775      1.00000
    165     -13.3747      1.00000
    166     -13.3733      1.00000
    167     -13.3729      1.00000
    168     -13.3680      1.00000
    169     -13.3562      1.00000
    170     -13.3508      1.00000
    171     -13.3476      1.00000
    172     -13.3372      1.00000
    173     -13.3321      1.00000
    174     -13.3173      1.00000
    175     -13.3023      1.00000
    176     -13.2980      1.00000
    177     -11.5697      1.00000
    178     -11.4576      1.00000
    179     -11.3787      1.00000
    180     -11.3416      1.00000
    181     -10.9575      1.00000
    182     -10.9413      1.00000
    183     -10.8296      1.00000
    184     -10.8162      1.00000
    185     -10.8092      1.00000
    186     -10.7728      1.00000
    187     -10.7122      1.00000
    188     -10.6993      1.00000
    189     -10.6558      1.00000
    190     -10.5915      1.00000
    191     -10.5485      1.00000
    192     -10.4915      1.00000
    193     -10.1670      1.00000
    194     -10.1212      1.00000
    195     -10.0960      1.00000
    196     -10.0550      1.00000
    197     -10.0335      1.00000
    198      -9.9953      1.00000
    199      -9.9509      1.00000
    200      -9.9070      1.00000
    201      -9.8355      1.00000
    202      -9.8133      1.00000
    203      -9.7726      1.00000
    204      -9.7668      1.00000
    205      -9.2576      1.00000
    206      -9.0577      1.00000
    207      -8.9902      1.00000
    208      -8.9584      1.00000
    209      -8.9158      1.00000
    210      -8.8863      1.00000
    211      -8.8278      1.00000
    212      -8.8216      1.00000
    213      -8.7948      1.00000
    214      -8.7814      1.00000
    215      -8.7635      1.00000
    216      -8.6653      1.00000
    217      -8.6168      1.00000
    218      -8.4772      1.00000
    219      -8.4167      1.00000
    220      -8.3729      1.00000
    221      -8.2186      1.00000
    222      -8.1888      1.00000
    223      -8.1334      1.00000
    224      -8.0788      1.00000
    225      -8.0386      1.00000
    226      -8.0070      1.00000
    227      -7.9868      1.00000
    228      -7.9693      1.00000
    229      -7.9623      1.00000
    230      -7.9118      1.00000
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    250      -7.4554      1.00000
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    256      -7.2669      1.00000
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    259      -6.8724      1.00000
    260      -6.8459      1.00000
    261      -6.8034      1.00000
    262      -6.7895      1.00000
    263      -6.7789      1.00000
    264      -6.7681      1.00000
    265      -6.7581      1.00000
    266      -6.7394      1.00000
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    268      -6.6964      1.00000
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    567       7.0592      0.00000
    568       7.1411      0.00000
    569       7.1600      0.00000
    570       7.1852      0.00000
    571       7.2158      0.00000
    572       7.2541      0.00000
    573       7.3150      0.00000
    574       7.3931      0.00000
    575       7.4241      0.00000
    576       7.5372      0.00000
    577       7.5560      0.00000
    578       7.5698      0.00000
    579       7.9471      0.00000
    580       8.2899      0.00000
    581       8.3471      0.00000
    582       8.3922      0.00000
    583       8.3993      0.00000
    584       8.4234      0.00000
    585       8.4442      0.00000
    586       8.4656      0.00000
    587       8.5636      0.00000
    588       8.5749      0.00000
    589       8.6045      0.00000
    590       8.6529      0.00000
    591       8.7020      0.00000
    592       8.7851      0.00000
    593       8.8462      0.00000
    594       8.8677      0.00000
    595       8.8826      0.00000
    596       8.9854      0.00000
    597       9.0103      0.00000
    598       9.0820      0.00000
    599       9.1175      0.00000
    600       9.1253      0.00000
    601       9.1718      0.00000
    602       9.2044      0.00000
    603       9.2375      0.00000
    604       9.2485      0.00000
    605       9.2690      0.00000
    606       9.2716      0.00000
    607       9.2898      0.00000
    608       9.2947      0.00000
    609       9.3321      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4009      0.00000
    613       9.4109      0.00000
    614       9.4162      0.00000
    615       9.4179      0.00000
    616       9.4370      0.00000
    617       9.4746      0.00000
    618       9.5004      0.00000
    619       9.5054      0.00000
    620       9.5439      0.00000
    621       9.5853      0.00000
    622       9.6050      0.00000
    623       9.6186      0.00000
    624       9.6413      0.00000
    625       9.6643      0.00000
    626       9.6841      0.00000
    627       9.7032      0.00000
    628       9.7298      0.00000
    629       9.7409      0.00000
    630       9.7594      0.00000
    631       9.7782      0.00000
    632       9.7872      0.00000
    633       9.8015      0.00000
    634       9.8081      0.00000
    635       9.8166      0.00000
    636       9.8228      0.00000
    637       9.8368      0.00000
    638       9.8522      0.00000
    639       9.8728      0.00000
    640       9.8972      0.00000
    641       9.9329      0.00000
    642       9.9404      0.00000
    643       9.9537      0.00000
    644       9.9823      0.00000
    645       9.9935      0.00000
    646      10.0650      0.00000
    647      10.0954      0.00000
    648      10.1049      0.00000
    649      10.1299      0.00000
    650      10.1343      0.00000
    651      10.1828      0.00000
    652      10.2019      0.00000
    653      10.2168      0.00000
    654      10.2399      0.00000
    655      10.2634      0.00000
    656      10.2663      0.00000
    657      10.3191      0.00000
    658      10.3249      0.00000
    659      10.3305      0.00000
    660      10.3389      0.00000
    661      10.3630      0.00000
    662      10.3660      0.00000
    663      10.3877      0.00000
    664      10.3975      0.00000
    665      10.4211      0.00000
    666      10.4330      0.00000
    667      10.5060      0.00000
    668      10.5245      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5658      0.00000
    672      10.5711      0.00000
    673      10.5771      0.00000
    674      10.5984      0.00000
    675      10.6130      0.00000
    676      10.6182      0.00000
    677      10.6559      0.00000
    678      10.6771      0.00000
    679      10.6878      0.00000
    680      10.7038      0.00000
    681      10.7130      0.00000
    682      10.7183      0.00000
    683      10.7560      0.00000
    684      10.7700      0.00000
    685      10.8151      0.00000
    686      10.8713      0.00000
    687      10.8953      0.00000
    688      10.8962      0.00000
    689      10.9192      0.00000
    690      10.9434      0.00000
    691      10.9489      0.00000
    692      10.9639      0.00000
    693      10.9699      0.00000
    694      11.0073      0.00000
    695      11.0167      0.00000
    696      11.0314      0.00000
    697      11.0389      0.00000
    698      11.0534      0.00000
    699      11.1303      0.00000
    700      11.1798      0.00000
    701      11.1814      0.00000
    702      11.1988      0.00000
    703      11.2142      0.00000
    704      11.2259      0.00000
    705      11.2403      0.00000
    706      11.2742      0.00000
    707      11.2769      0.00000
    708      11.3139      0.00000
    709      11.3508      0.00000
    710      11.3830      0.00000
    711      11.4056      0.00000
    712      11.4181      0.00000
    713      11.4270      0.00000
    714      11.4309      0.00000
    715      11.4741      0.00000
    716      11.4891      0.00000
    717      11.5118      0.00000
    718      11.5216      0.00000
    719      11.5327      0.00000
    720      11.5395      0.00000
    721      11.5534      0.00000
    722      11.6022      0.00000
    723      11.6071      0.00000
    724      11.6364      0.00000
    725      11.6524      0.00000
    726      11.6597      0.00000
    727      11.6779      0.00000
    728      11.6951      0.00000
    729      11.7539      0.00000
    730      11.7572      0.00000
    731      11.8082      0.00000
    732      11.8193      0.00000
    733      11.8448      0.00000
    734      11.8580      0.00000
    735      11.8601      0.00000
    736      11.8615      0.00000
    737      11.8721      0.00000
    738      11.8777      0.00000
    739      11.9160      0.00000
    740      11.9309      0.00000
    741      11.9414      0.00000
    742      11.9584      0.00000
    743      11.9659      0.00000
    744      11.9727      0.00000
    745      12.0019      0.00000
    746      12.0060      0.00000
    747      12.0192      0.00000
    748      12.0282      0.00000
    749      12.0386      0.00000
    750      12.0435      0.00000
    751      12.0630      0.00000
    752      12.0842      0.00000
    753      12.0930      0.00000
    754      12.1001      0.00000
    755      12.1310      0.00000
    756      12.1405      0.00000
    757      12.1570      0.00000
    758      12.1649      0.00000
    759      12.1748      0.00000
    760      12.2154      0.00000
    761      12.2239      0.00000
    762      12.2285      0.00000
    763      12.2416      0.00000
    764      12.2463      0.00000
    765      12.2745      0.00000
    766      12.2823      0.00000
    767      12.3165      0.00000
    768      12.3829      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.753   0.049  -0.147  -0.765  -0.055   0.135  -0.024   0.001   0.012  -0.009   0.028  -0.005   0.007
  0.049   2.585  -0.011  -0.055  -0.609   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.006
 -0.147  -0.011   2.518   0.135   0.008  -0.545   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.765  -0.055   0.135   0.787   0.062  -0.122   0.028   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.609   0.008   0.062   0.644  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.024  -0.073   0.042   0.028   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.006   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.467   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.725   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.570   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.956
--------------------------------------------------
tot        238.817 628.521   6.280 873.619



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.024
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.233   0.000   0.238
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.7575: real time    156.7068
    FORNL :  cpu time      0.6737: real time      0.6775
    STRESS:  cpu time      2.0892: real time      2.1023
    FORCOR:  cpu time      0.2125: real time      0.2135
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.57982-13339.29029-14529.73505   331.29182  -222.92538   894.05440
  Hartree  8697.75698  9746.84550  8668.67752   207.91764  -170.27482   710.18640
  E(xc)   -3261.09142 -3257.01912 -3259.95200    -0.99682    -0.05668     0.28565
  Local  -10023.55381-12227.55870 -9958.85646  -534.43617   397.78015 -1600.63672
  n-local  -530.33788  -581.82564  -550.36804    13.05440     0.04796    -3.30126
  augment   651.95266   657.58534   653.56807    -3.83007     0.21828    -0.84129
  Kinetic 19621.53566 19629.82169 19621.28104   -10.64787     7.45783    -1.47719
  Fock    -3082.95527 -3078.52083 -3082.26176     0.35939    -1.33760     0.93600
  -------------------------------------------------------------------------------------
  Total     -49.05254   -52.74166   -40.42631     2.71232    10.90974    -0.79401
  in kB     -25.93117   -27.88139   -21.37099     1.43385     5.76733    -0.41974
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.345E+01 -.114E+02 0.316E+02   -.382E+01 0.117E+02 -.310E+02   0.276E+00 -.202E+00 -.444E+00
   0.236E+01 -.582E+01 0.204E+02   -.272E+01 0.557E+01 -.199E+02   0.261E+00 0.184E+00 -.373E+00
   -.647E+00 0.824E+01 0.281E+02   0.697E+00 -.901E+01 -.277E+02   -.223E-01 0.556E+00 -.281E+00
   -.246E+01 -.106E+02 0.310E+02   0.198E+01 0.101E+02 -.304E+02   0.336E+00 0.329E+00 -.394E+00
   0.432E+01 -.673E+01 0.314E+02   -.461E+01 0.652E+01 -.308E+02   0.208E+00 0.160E+00 -.455E+00
   0.511E+01 0.278E+01 0.240E+02   -.541E+01 -.273E+01 -.235E+02   0.223E+00 -.235E-01 -.394E+00
   0.200E+01 -.538E+01 0.284E+02   -.251E+01 0.499E+01 -.279E+02   0.365E+00 0.281E+00 -.383E+00
   0.167E+02 -.158E+02 0.263E+02   -.165E+02 0.150E+02 -.258E+02   -.953E-01 0.563E+00 -.344E+00
   0.768E-01 0.195E+01 -.194E+02   0.164E+00 -.164E+01 0.191E+02   -.178E+00 -.238E+00 0.256E+00
   -.889E+00 0.860E+01 -.276E+02   0.115E+01 -.828E+01 0.271E+02   -.192E+00 -.231E+00 0.340E+00
   -.297E+01 0.696E+01 -.283E+02   0.327E+01 -.692E+01 0.276E+02   -.218E+00 -.387E-01 0.513E+00
   -.363E+01 0.492E+01 -.258E+02   0.395E+01 -.467E+01 0.253E+02   -.234E+00 -.185E+00 0.404E+00
   -.711E+01 0.248E+01 -.224E+02   0.749E+01 -.213E+01 0.219E+02   -.274E+00 -.261E+00 0.339E+00
   -.152E+02 0.156E+02 -.483E+02   0.154E+02 -.151E+02 0.479E+02   -.163E+00 -.333E+00 0.268E+00
   -.409E+01 0.755E+01 -.266E+02   0.443E+01 -.730E+01 0.260E+02   -.253E+00 -.192E+00 0.411E+00
   -.289E+01 -.108E+02 -.334E+02   0.328E+01 0.105E+02 0.327E+02   -.288E+00 0.210E+00 0.526E+00
   -.134E+02 -.489E+01 -.570E+01   0.126E+02 0.453E+01 0.484E+01   0.892E+00 0.394E+00 0.898E+00
   -.112E+02 -.775E+01 -.672E+01   0.105E+02 0.706E+01 0.587E+01   0.762E+00 0.755E+00 0.894E+00
   -.122E+02 -.723E+01 -.602E+01   0.114E+02 0.649E+01 0.523E+01   0.791E+00 0.805E+00 0.812E+00
   -.113E+02 -.765E+01 -.467E+01   0.107E+02 0.701E+01 0.399E+01   0.550E+00 0.697E+00 0.709E+00
   -.118E+02 -.573E+01 -.645E+01   0.118E+02 0.619E+01 0.615E+01   0.394E-01 -.460E+00 0.295E+00
   -.121E+02 -.612E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.784E+00 0.696E+00 0.821E+00
   -.114E+02 -.675E+01 -.569E+01   0.107E+02 0.612E+01 0.498E+01   0.800E+00 0.689E+00 0.737E+00
   0.127E+02 0.814E+01 0.645E+01   -.119E+02 -.748E+01 -.564E+01   -.793E+00 -.722E+00 -.851E+00
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   -.141E+02 -.816E+01 0.150E+03   0.196E+02 0.859E+01 -.175E+03   -.447E+01 -.334E+00 0.203E+02
   -.255E+02 -.199E+02 0.152E+03   0.296E+02 0.213E+02 -.177E+03   -.330E+01 -.115E+01 0.203E+02
   -.133E+02 -.730E+01 0.144E+03   0.186E+02 0.862E+01 -.169E+03   -.430E+01 -.107E+01 0.202E+02
   -.128E+02 -.645E+01 0.147E+03   0.178E+02 0.684E+01 -.172E+03   -.404E+01 -.309E+00 0.202E+02
   -.130E+02 -.113E+02 0.147E+03   0.182E+02 0.114E+02 -.172E+03   -.421E+01 -.177E-01 0.203E+02
   -.103E+03 0.384E+02 -.556E+01   0.123E+03 -.448E+02 0.907E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.893E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.282E+01
   -.670E+02 0.126E+03 0.437E+02   0.878E+02 -.134E+03 -.409E+02   -.169E+02 0.625E+01 -.231E+01
   -.109E+03 0.422E+02 -.532E+01   0.129E+03 -.491E+02 0.893E+01   -.162E+02 0.562E+01 -.291E+01
   -.109E+03 0.414E+02 -.430E+01   0.129E+03 -.479E+02 0.769E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.889E+01   0.127E+03 -.490E+02 0.123E+02   -.163E+02 0.536E+01 -.277E+01
   -.110E+03 0.445E+02 -.478E+01   0.131E+03 -.514E+02 0.821E+01   -.167E+02 0.561E+01 -.276E+01
   -.109E+03 0.442E+02 -.639E+01   0.129E+03 -.501E+02 0.958E+01   -.162E+02 0.478E+01 -.256E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.528E+02 -.246E+02   0.170E+02 -.471E+01 0.244E+01
   0.110E+03 -.356E+02 0.432E+01   -.130E+03 0.418E+02 -.795E+01   0.162E+02 -.506E+01 0.293E+01
   0.108E+03 -.394E+02 0.704E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.265E+01
   0.108E+03 -.430E+02 0.600E+01   -.128E+03 0.493E+02 -.956E+01   0.163E+02 -.517E+01 0.287E+01
   0.105E+03 -.448E+02 0.919E+01   -.126E+03 0.515E+02 -.127E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.394E+02 0.114E+01   -.125E+03 0.467E+02 -.426E+01   0.161E+02 -.591E+01 0.251E+01
   0.107E+03 -.411E+02 0.594E+01   -.127E+03 0.476E+02 -.930E+01   0.163E+02 -.534E+01 0.271E+01
   0.104E+03 -.465E+02 0.427E+01   -.124E+03 0.531E+02 -.781E+01   0.161E+02 -.538E+01 0.285E+01
   -.678E+02 -.565E+02 0.744E+02   0.819E+02 0.626E+02 -.880E+02   -.114E+02 -.494E+01 0.111E+02
   -.723E+02 -.473E+02 0.733E+02   0.861E+02 0.537E+02 -.867E+02   -.112E+02 -.518E+01 0.109E+02
   -.727E+02 -.354E+02 0.720E+02   0.867E+02 0.426E+02 -.858E+02   -.113E+02 -.584E+01 0.112E+02
   -.739E+02 -.485E+02 0.782E+02   0.874E+02 0.556E+02 -.916E+02   -.109E+02 -.572E+01 0.109E+02
   -.765E+02 -.522E+02 0.739E+02   0.902E+02 0.585E+02 -.871E+02   -.111E+02 -.513E+01 0.107E+02
   -.758E+02 -.453E+02 0.739E+02   0.897E+02 0.518E+02 -.876E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.720E+02   0.873E+02 0.515E+02 -.851E+02   -.112E+02 -.541E+01 0.107E+02
   -.741E+02 -.511E+02 0.777E+02   0.882E+02 0.583E+02 -.911E+02   -.115E+02 -.587E+01 0.108E+02
   0.778E+02 0.456E+02 -.726E+02   -.920E+02 -.523E+02 0.862E+02   0.114E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.768E+02   -.102E+03 -.556E+02 0.890E+02   0.111E+02 0.564E+01 -.987E+01
   0.734E+02 0.510E+02 -.728E+02   -.874E+02 -.576E+02 0.862E+02   0.113E+02 0.537E+01 -.109E+02
   0.728E+02 0.492E+02 -.742E+02   -.867E+02 -.560E+02 0.875E+02   0.112E+02 0.552E+01 -.108E+02
   0.723E+02 0.463E+02 -.751E+02   -.859E+02 -.533E+02 0.887E+02   0.110E+02 0.565E+01 -.110E+02
   0.620E+02 0.455E+02 -.809E+02   -.763E+02 -.520E+02 0.950E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.871E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.456E+02 -.770E+02   -.881E+02 -.522E+02 0.906E+02   0.112E+02 0.531E+01 -.110E+02
   -.302E+02 -.207E+02 -.147E+02   0.306E+02 0.200E+02 0.154E+02   -.131E+00 0.703E+00 -.333E+00
 -----------------------------------------------------------------------------------------------
   0.184E+00 -.171E+01 0.151E+01   0.156E-12 -.298E-12 0.682E-12   0.323E+00 0.108E+01 -.104E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60009      2.71777      4.97807         0.003839      0.024679     -0.005301
      1.60988     -1.00045     11.88386        -0.003347      0.000121      0.003731
      1.85237     10.11615      4.95423         0.018814     -0.013854     -0.000718
     -0.21840      6.48772     11.87337        -0.022506     -0.010043      0.002535
     10.92742      2.64907      4.98861        -0.000177      0.000408      0.003485
      8.94992     -0.96790     11.85392         0.003448      0.015146     -0.006975
      9.10377     10.13113      4.98980        -0.013665     -0.008919      0.003236
      7.19688      6.46772     11.84020         0.028813     -0.017552      0.003434
     -0.06577      1.22920      1.91706        -0.002420     -0.004093      0.010777
     -2.03760     -2.43466      8.79683        -0.000065      0.002264      0.000760
     -1.86996      8.70693      1.87695         0.001983     -0.006202     -0.000262
     -3.84866      5.08581      8.77931         0.002418     -0.002151     -0.005902
      7.27189      1.22729      1.91882         0.004265      0.001233      0.003219
      5.29533     -2.40784      8.81713         0.002349      0.002412      0.010969
      5.46947      8.73419      1.89218         0.001381     -0.002349     -0.002352
      3.48141      5.02829      8.76665         0.005231     -0.021984     -0.000719
      1.85349     -5.25315     12.34211        -0.005187     -0.001159      0.003899
      2.03421      5.94959      5.47006         0.000616      0.002312      0.001522
      0.05548      2.29432     12.33865         0.001154     -0.000938     -0.001180
     11.18780     -1.59460      5.45778        -0.002013      0.000575     -0.000053
      9.20405     -5.19924     12.34864         0.000587      0.001850     -0.000733
      9.36209      5.93519      5.46136         0.001314      0.001369     -0.000788
      7.38070      2.28249     12.34213        -0.001337      0.000168     -0.001683
     -0.29730      5.45135      1.41803        -0.000152     -0.001943     -0.003343
     -2.27951      1.81266      8.29862         0.000078     -0.000196      0.002275
     -2.12561     12.95807      1.38772        -0.002350     -0.002420     -0.004035
     -4.09172      9.30038      8.30060        -0.000803      0.003446     -0.001138
      7.02037      5.44420      1.42736         0.001723      0.000211     -0.000111
      5.04294      1.78437      8.30340         0.001662     -0.002695     -0.002868
      5.22601     12.96448      1.41891        -0.001594      0.000262     -0.001990
      3.23832      9.35933      8.26644         0.002890      0.003860      0.002325
      3.82943      5.40202      1.17074         0.009943     -0.003440      0.000066
      1.84135      1.76420      8.06239         0.005084      0.000164     -0.001752
      2.03056     12.90011      1.17059        -0.005249     -0.000941     -0.000727
      0.03054      9.28695      8.03821         0.003347      0.002329      0.007189
     11.15867      5.39672      1.17005        -0.006475      0.000495     -0.007345
      9.18543      1.74671      8.06227        -0.004310      0.003785      0.002541
      9.34583     12.91560      1.16364        -0.002975     -0.000181     -0.003366
      7.36872      9.24409      8.05994        -0.001495      0.000889     -0.002631
     -0.28710     -1.50805      5.71860        -0.000879     -0.004016     -0.006316
     -2.26892     -5.16943     12.56590         0.000761      0.000351      0.002347
     -2.09582      5.98807      5.70462         0.002584      0.001931     -0.004963
     -4.07424      2.33767     12.58284         0.003266     -0.002444     -0.000462
      7.11583     -1.53055      5.71422         0.000072     -0.005805      0.002947
      5.03300     -5.17137     12.60180        -0.006493      0.008220      0.003949
      5.22857      5.98515      5.71302         0.001411     -0.000502     -0.001845
      3.24878      2.33957     12.58276        -0.000239      0.000408     -0.003523
      3.77292      2.43069      1.05567        -0.009629      0.000406      0.002939
      1.74618     -1.22170      8.03028        -0.001366     -0.004859     -0.000049
      1.97541      9.92568      1.07392         0.000736     -0.002816     -0.004478
     -0.01750      6.29869      7.95627        -0.007061      0.000746      0.003389
     11.09666      2.40128      1.08266        -0.003876     -0.000902      0.000259
      9.16993     -1.23193      7.96630        -0.000205      0.004880      0.001435
      9.30238      9.92689      1.07455        -0.002601     -0.001944      0.003806
      7.31460      6.26830      7.95606         0.001057     -0.008875     -0.003957
     -0.23101      1.46895      5.80848        -0.005051      0.002064      0.006653
     -2.22364     -2.18748     12.67789         0.004194     -0.002501     -0.001749
     -2.05112      8.96666      5.80449         0.007880      0.007384      0.004370
     -4.02382      5.31521     12.67819         0.003912     -0.004318     -0.004596
      7.08972      1.45166      5.81583         0.001151      0.000447     -0.000171
      5.09907     -2.19397     12.69105        -0.002429      0.001744      0.000350
      5.29472      8.96905      5.79845         0.011469     -0.000683     -0.009547
      3.29347      5.31706     12.68330        -0.003582      0.002034     -0.002247
      3.62225     -0.19443      2.67143        -0.003693     -0.000600      0.003554
      1.63261     -3.85271      9.63477         0.000396     -0.000421      0.006573
      1.83218      7.31906      2.74338         0.004826     -0.003555     -0.000483
     -0.15191      3.69290      9.62366         0.003558     -0.002716      0.001179
     10.95651     -0.20610      2.74606         0.001080      0.002580      0.001911
      8.98278     -3.84375      9.60615         0.000379      0.004306     -0.001358
      9.15660      7.31540      2.74358        -0.004521     -0.006163     -0.007735
      7.17378      3.65765      9.62534        -0.000269     -0.001686     -0.002175
     -0.09191      4.07379      4.13686        -0.000006      0.002952      0.000920
     -2.07541      0.42374     11.01180         0.003016     -0.004823      0.004607
     -1.95498     11.56520      4.10699         0.004834      0.006218      0.013841
     -3.87905      7.92529     11.01297        -0.001940     -0.001881     -0.001253
      7.22645      4.06248      4.14483         0.008387      0.005024      0.003626
      5.24759      0.41335     11.02175         0.000107     -0.003635     -0.003823
      5.48208     11.57364      4.12479         0.001019     -0.004069      0.001055
      3.40283      7.93160     11.02785        -0.005023      0.001764      0.002647
     -1.79908     -1.97717      5.84283        -0.000158      0.002422     -0.000800
     -3.79738     -5.62125     12.70152        -0.001556      0.002120     -0.002219
     -3.62091      5.54505      5.84229         0.004706      0.005044      0.000081
     -5.60097      1.89650     12.72017        -0.002163     -0.000142     -0.001636
      5.59870     -2.02418      5.87230         0.000659      0.006407      0.003843
      3.51899     -5.63885     12.73169        -0.002879      0.003116      0.007421
      3.69990      5.54755      5.85459         0.000070     -0.000729     -0.003280
      1.72264      1.90040     12.71914         0.002344      0.000008      0.000755
      5.35593      5.84090      1.03583        -0.004660     -0.003247      0.004225
      3.37495      2.17791      7.92547        -0.001504      0.001494     -0.002760
      3.55420     13.34633      1.04547        -0.000968      0.001272     -0.000041
      1.56683      9.70819      7.90869         0.003212      0.002442      0.009367
     12.68464      5.83916      1.03418         0.005712      0.003824     -0.003562
     10.70467      2.20696      7.91214         0.003558      0.000415     -0.000394
     10.86885     13.36666      1.01225        -0.001353      0.000023     -0.003972
      8.89179      9.69153      7.92645         0.000370     -0.000451     -0.000740
      3.88992      1.36680      2.28511        -0.004919     -0.004383      0.007263
      1.83642     -2.26243      9.26401        -0.002712      0.000783      0.000972
      2.09932      8.88430      2.31415         0.002084     -0.003609     -0.002249
      0.10183      5.26503      9.20503         0.002385     -0.000715     -0.002335
     11.22415      1.36188      2.31954        -0.002185      0.000635      0.000370
      9.28028     -2.28539      9.20063         0.007561      0.002837      0.004625
      9.41977      8.88239      2.31345         0.001688      0.002834     -0.003462
      7.44076      5.22143      9.19173        -0.000923      0.002129     -0.002152
     -0.34670      2.50615      4.56502        -0.002023      0.004877      0.000507
     -2.34255     -1.14231     11.44137         0.002014     -0.000971      0.001403
     -2.18980     10.01515      4.55980         0.006556      0.004351      0.001926
     -4.16042      6.36536     11.44803         0.002543     -0.002569     -0.005383
      6.96473      2.49617      4.57831         0.001643     -0.003453     -0.001032
      4.97447     -1.15103     11.45294        -0.002329      0.001419     -0.000195
      5.18823     10.01495      4.56046        -0.002438     -0.001527     -0.000848
      3.18125      6.37454     11.43873        -0.005738      0.004031     -0.001863
      5.03618      2.33663      0.10721        -0.004225     -0.007693      0.002373
      3.05252     -1.33720      7.11609        -0.001676     -0.007520     -0.000581
      3.23511      9.86121      0.11228        -0.002289     -0.000206      0.000304
      1.25055      6.22318      7.00333         0.005808      0.001466     -0.000669
     12.34712      2.28781      0.10069        -0.002124     -0.004529     -0.004765
     10.41820     -1.32958      6.99600         0.001556      0.004567     -0.002437
     10.56394      9.84495      0.11602         0.001822     -0.000767     -0.000878
      8.56952      6.20039      6.98966        -0.000376      0.000862      0.000208
     -1.48928      1.54582      6.76901         0.002932      0.003222      0.000536
     -3.48337     -2.11816     13.64152        -0.005417     -0.002802      0.000027
     -3.30690      9.04660      6.76597         0.003071      0.009019     -0.000363
     -5.28853      5.38502     13.63456        -0.003719      0.000560     -0.000975
      5.82035      1.51152      6.76760         0.002522     -0.002420     -0.004676
      3.84596     -2.12569     13.65882        -0.000129      0.002166     -0.001183
      4.02632      9.06417      6.75256        -0.004269      0.001116      0.006077
      2.03141      5.41536     13.63401        -0.005982      0.000098      0.000355
      4.85690     -1.08412      2.12101        -0.003273     -0.002027     -0.003744
      2.87898     -4.67286      8.96962        -0.002678     -0.002469      0.008102
      3.05753      6.44601      2.11894        -0.001464      0.001159      0.009162
      1.08607      2.84062      8.98752         0.002190     -0.003747      0.001964
     12.18294     -1.07392      2.11486         0.001710     -0.000771     -0.000009
     10.19319     -4.74835      9.00953        -0.003943      0.004290     -0.001437
     10.38367      6.43940      2.11835         0.000888     -0.001897     -0.000590
      8.40295      2.78053      9.01387         0.004822      0.000870     -0.000607
     -1.32378      4.94062      4.75809         0.000837      0.006441     -0.004462
     -3.30671      1.28960     11.63571        -0.002925     -0.001104      0.001456
     -3.09800     12.48857      4.77256         0.000486      0.003875     -0.005511
     -5.10185      8.81513     11.62538         0.002955     -0.008092     -0.000820
      5.99450      4.93047      4.76975        -0.000141     -0.001225     -0.001531
      4.02205      1.29384     11.63616        -0.003672      0.006176     -0.000631
      4.28133     12.47713      4.75399        -0.006636     -0.002024      0.003870
      2.20951      8.81305     11.65019        -0.002413     -0.002078      0.002295
      3.68953     -0.20575      4.29651        -0.004518     -0.001724     -0.001025
      1.73778     -3.92514     11.22639        -0.006402     -0.000760      0.003979
      1.92006      7.27868      4.34292        -0.000660     -0.001450      0.000676
     -0.06132      3.63316     11.22121         0.000306     -0.000287     -0.000492
     11.04522     -0.25974      4.34242        -0.003636      0.000227     -0.000684
      9.03411     -3.90885     11.20831         0.000860      0.001944     -0.002370
      9.24518      7.27015      4.34150         0.000814      0.000504      0.002106
      7.25171      3.61866     11.22456        -0.000831      0.001310     -0.000382
     -0.17417      4.11595      2.53756        -0.002645      0.000159     -0.003173
     -2.15693      0.47496      9.41399        -0.000420     -0.000959     -0.002980
     -2.02158     11.63032      2.51921        -0.003524     -0.001595     -0.007765
     -3.95855      7.96506      9.41552        -0.002575      0.000263     -0.001270
      7.13501      4.10739      2.54650         0.001295     -0.001339     -0.001163
      5.16605      0.45103      9.42232        -0.000455     -0.000842     -0.000013
      5.38186     11.62527      2.52853        -0.006101      0.001126     -0.000734
      3.39855      8.03279      9.42916         0.006902      0.008298      0.003560
      3.66942      3.89130      1.75553        -0.001041     -0.006860      0.005186
      1.65324      0.26479      8.67094         0.003073     -0.001282     -0.004899
      1.86021     11.39869      1.76333        -0.001149     -0.002586     -0.000646
     -0.13351      7.78123      8.62627         0.004018     -0.000991      0.003773
     11.01354      3.87989      1.74450         0.005071     -0.001090     -0.004229
      9.06134      0.23589      8.65245        -0.002589      0.002238      0.001003
      9.19889     11.40714      1.74618        -0.000447      0.000421     -0.001943
      7.20265      7.73856      8.64917        -0.002115      0.000899     -0.001108
     -0.12124     -0.00711      5.12647        -0.002928      0.005969      0.001085
     -2.12369     -3.65999     11.98516         0.004288     -0.003038      0.000334
     -1.93499      7.49935      5.11921         0.003366      0.003680      0.000668
     -3.90846      3.84541     11.99624         0.000608      0.000105     -0.000628
      7.20410     -0.02150      5.12640         0.006505      0.003223     -0.002702
      5.20250     -3.67203     12.00838        -0.002481     -0.003662      0.002786
      5.38812      7.49303      5.12603         0.001067     -0.000003     -0.000613
      3.40371      3.85193     11.99475        -0.002072      0.002129     -0.001528
      1.31248      4.54290      4.73291         0.000045      0.001802     -0.000819
     -0.66949      0.88849     11.60511        -0.000504     -0.000096      0.000517
     -0.49711     11.99355      4.68217         0.000022      0.005016     -0.009228
     -2.47034      8.37532     11.61184        -0.000213     -0.002814     -0.000586
      8.63552      4.52823      4.72883        -0.001173      0.000040     -0.001120
      6.65777      0.87349     11.60867        -0.000014      0.001415     -0.001564
      6.89461     12.02037      4.71615        -0.000732      0.003005      0.001721
      4.84091      8.41216     11.59185        -0.003854      0.001082      0.005052
      2.21198     -0.67512      2.12470        -0.004652     -0.001217     -0.002436
      0.23560     -4.33234      9.03670        -0.003969      0.000663      0.001152
      0.42244      6.85709      2.15681         0.001614     -0.002764     -0.002564
     -1.55481      3.22020      9.03172         0.000999     -0.001236      0.001108
      9.54763     -0.66289      2.15304        -0.000805     -0.000261     -0.001016
      7.56671     -4.28619      9.01435         0.000791      0.011285     -0.005510
      7.74705      6.85069      2.15910         0.002464      0.000835      0.001339
      5.76664      3.19395      9.03168         0.002943     -0.001955     -0.002001
      1.17106      1.76755      6.57793        -0.000170      0.005081     -0.002603
     -0.82411     -1.88607     13.44970        -0.003028     -0.004333      0.005723
     -0.64911      9.30939      6.55596         0.000370      0.001735      0.002248
     -2.62962      5.63416     13.45485         0.001938     -0.004118      0.000065
      8.48543      1.75479      6.59021        -0.000437      0.003636     -0.001124
      6.50467     -1.89050     13.45015         0.001413      0.000941     -0.000195
      6.68510      9.27190      6.58224        -0.000912     -0.000598     -0.002710
      4.68994      5.64771     13.44237        -0.005315      0.002391     -0.000487
      2.37448      2.11394      0.29076        -0.001673     -0.001980      0.003126
      0.39125     -1.53387      7.19797        -0.001019     -0.001193      0.000075
      0.57593      9.61806      0.30558         0.002078     -0.002037      0.000843
     -1.40910      5.97588      7.18192         0.003955      0.002651      0.000676
      9.69922      2.09314      0.31254        -0.003529     -0.000473      0.002835
      7.77508     -1.54139      7.19623         0.000927      0.002213      0.000432
      7.90267      9.62596      0.30237         0.002928      0.000944     -0.000759
      5.91068      5.96327      7.19253         0.002344      0.000202      0.000136
      3.85267     -1.58030      5.49143         0.000690     -0.000256      0.000552
 -----------------------------------------------------------------------------------
    total drift:                                0.012607     -0.007970      0.000145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19010168 eV

  energy  without entropy=    -2095.16189220  energy(sigma->0) =    -2095.17599694

 d Force = 0.2646014E-03[ 0.227E-03, 0.302E-03]  d Energy = 0.2686806E-03-0.408E-05
 d Force =-0.1331563E+00[-0.134E+00,-0.133E+00]  d Ewald  =-0.1331555E+00-0.812E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9357: real time      2.9479


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.520E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9647
 eigenvalue spectrum of G is  5.6014  0.1653  0.1273


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0691
    FEWALD:  cpu time      0.0126: real time      0.0126
    ORTHCH:  cpu time      0.7310: real time      0.7347
    POTLOK:  cpu time      2.9360: real time      2.9487
    EDDIAG:  cpu time     83.3547: real time     83.8601
    CHARGE:  cpu time      0.2611: real time      0.2625
 writing wavefunctions
     LOOP+:  cpu time   1850.0155: real time   1866.8056


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2473
    SETDIJ:  cpu time      2.6874: real time      2.7016
    TRIAL :  cpu time     85.3720: real time     86.0216
    CORREC:  cpu time     86.8501: real time     87.3898
    CHARGE:  cpu time      0.2587: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.4289: real time    176.6356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2436898E-02  (-0.2151727E-02)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853226 magnetization       3.5729911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.29946182
  -exchange      EXHF   =      4799.97852417
  -V(xc)+E(xc)   XCENC  =      1967.01016238
  PAW double counting   =    318906.38328700  -318028.86734100
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23818758
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18766420 eV

  energy without entropy =    -2095.15945472  energy(sigma->0) =    -2095.17355946
  exchange ACFDT corr.  =        -0.61966087  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2480
    SETDIJ:  cpu time      2.6921: real time      2.7111
    TRIAL :  cpu time     85.5689: real time     86.1026
    CORREC:  cpu time     86.8033: real time     87.2440
    CHARGE:  cpu time      0.2592: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.5820: real time    176.5794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155946E-02  (-0.4391364E-03)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9853927 magnetization       3.5729867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.30689219
  -exchange      EXHF   =      4799.97773401
  -V(xc)+E(xc)   XCENC  =      1967.00982146
  PAW double counting   =    318906.14568190  -318028.62937525
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23214272
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18982015 eV

  energy without entropy =    -2095.16161067  energy(sigma->0) =    -2095.17571541
  exchange ACFDT corr.  =        -0.61979909  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      2.6949: real time      2.7058
    TRIAL :  cpu time     85.5247: real time     85.9923
    CORREC:  cpu time     86.7209: real time     87.1916
    CHARGE:  cpu time      0.2606: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    175.4575: real time    176.4117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4391125E-03  (-0.6719459E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854139 magnetization       3.5729745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.32091868
  -exchange      EXHF   =      4799.97859547
  -V(xc)+E(xc)   XCENC  =      1967.01018224
  PAW double counting   =    318906.84390035  -318029.32802442
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21934685
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19025926 eV

  energy without entropy =    -2095.16204978  energy(sigma->0) =    -2095.17615452
  exchange ACFDT corr.  =        -0.61979667  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2465
    SETDIJ:  cpu time      2.6945: real time      2.7053
    TRIAL :  cpu time     85.5386: real time     86.0848
    CORREC:  cpu time     86.3700: real time     86.8982
    CHARGE:  cpu time      0.2591: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.1085: real time    176.2083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6718774E-04  (-0.1626233E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854094 magnetization       3.5729776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.32032429
  -exchange      EXHF   =      4799.97893476
  -V(xc)+E(xc)   XCENC  =      1967.01027792
  PAW double counting   =    318906.71120241  -318029.19496519
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22080470
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19032645 eV

  energy without entropy =    -2095.16211697  energy(sigma->0) =    -2095.17622171
  exchange ACFDT corr.  =        -0.61981096  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2458
    SETDIJ:  cpu time      2.6887: real time      2.7075
    TRIAL :  cpu time     85.6690: real time     86.2140
    CORREC:  cpu time     86.5438: real time     87.0225
    CHARGE:  cpu time      0.2608: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    175.4077: real time    176.4647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624308E-04  (-0.3998753E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854146 magnetization       3.5729819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.31914607
  -exchange      EXHF   =      4799.97888582
  -V(xc)+E(xc)   XCENC  =      1967.01022710
  PAW double counting   =    318906.66442224  -318029.14818792
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22189651
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19034269 eV

  energy without entropy =    -2095.16213321  energy(sigma->0) =    -2095.17623795
  exchange ACFDT corr.  =        -0.61983367  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2468
    SETDIJ:  cpu time      2.6890: real time      2.6997
    TRIAL :  cpu time     85.5301: real time     86.0803
    CORREC:  cpu time     86.5674: real time     87.1184
    CHARGE:  cpu time      0.2538: real time      0.2550
    --------------------------------------------
      LOOP:  cpu time    175.2867: real time    176.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997666E-05  (-0.1331467E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854164 magnetization       3.5729819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.31981336
  -exchange      EXHF   =      4799.97897931
  -V(xc)+E(xc)   XCENC  =      1967.01025834
  PAW double counting   =    318906.73442243  -318029.21825955
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22128648
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19034669 eV

  energy without entropy =    -2095.16213721  energy(sigma->0) =    -2095.17624195
  exchange ACFDT corr.  =        -0.61984974  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6882: real time      2.6989
    TRIAL :  cpu time     85.4661: real time     86.0114
    CORREC:  cpu time     86.6652: real time     87.1995
    CHARGE:  cpu time      0.2633: real time      0.2646
    --------------------------------------------
      LOOP:  cpu time    175.3281: real time    176.4338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331796E-05  (-0.5483952E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854148 magnetization       3.5729797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.32015041
  -exchange      EXHF   =      4799.97904118
  -V(xc)+E(xc)   XCENC  =      1967.01027593
  PAW double counting   =    318906.78261711  -318029.26644585
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22103861
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19034802 eV

  energy without entropy =    -2095.16213854  energy(sigma->0) =    -2095.17624328
  exchange ACFDT corr.  =        -0.61986215  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2468
    SETDIJ:  cpu time      2.6967: real time      2.7077
    TRIAL :  cpu time     85.4125: real time     85.9171
    CORREC:  cpu time     86.6303: real time     87.1687
    EDDIAG:  cpu time     83.2081: real time     83.7237
    CHARGE:  cpu time      0.2984: real time      0.2999
    --------------------------------------------
      LOOP:  cpu time    258.5030: real time    260.0779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5481970E-06  (-0.2693434E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854152 magnetization       3.5729781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.90415698
  -Hartree energ DENC   =    -27113.32025080
  -exchange      EXHF   =      4799.97907714
  -V(xc)+E(xc)   XCENC  =      1967.01027804
  PAW double counting   =    318906.79046897  -318029.27427176
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22099438
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19034857 eV

  energy without entropy =    -2095.16213909  energy(sigma->0) =    -2095.17624383
  exchange ACFDT corr.  =        -0.61987361  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9612


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2712       2  -5.0979       3  -5.2803       4  -5.1703       5  -5.1280
       6  -5.1736       7  -5.1368       8  -5.2736       9  -5.2529      10  -5.1536
      11  -5.1692      12  -5.0945      13  -5.1962      14  -5.2135      15  -5.1121
      16  -5.2692      17 -70.7265      18 -70.7486      19 -70.6992      20 -70.7321
      21 -71.2052      22 -70.6931      23 -70.7053      24 -70.7335      25 -70.6926
      26 -70.8856      27 -70.7365      28 -70.7049      29 -70.7381      30 -70.7813
      31 -71.0771      32 -81.9796      33 -82.0291      34 -82.0839      35 -82.0988
      36 -82.0052      37 -81.9657      38 -82.0282      39 -82.0187      40 -82.0976
      41 -82.0818      42 -81.9717      43 -81.9480      44 -82.0688      45 -82.1554
      46 -81.9884      47 -81.9812      48 -82.0593      49 -82.1367      50 -81.9646
      51 -81.9924      52 -82.1420      53 -81.9941      54 -81.9553      55 -81.9600
      56 -81.9808      57 -81.9788      58 -82.0898      59 -82.0107      60 -81.9987
      61 -81.9876      62 -82.0421      63 -82.1281      64 -82.0219      65 -81.6597
      66 -81.6275      67 -81.6206      68 -81.6586      69 -81.8212      70 -81.6069
      71 -81.6205      72 -81.6275      73 -81.5764      74 -82.0618      75 -81.6551
      76 -81.6165      77 -81.6234      78 -81.6643      79 -82.2845      80 -63.4585
      81 -63.6305      82 -63.3766      83 -63.3879      84 -63.8210      85 -63.5215
      86 -63.4313      87 -63.3813      88 -63.3959      89 -63.4466      90 -63.4790
      91 -63.6044      92 -63.4214      93 -63.3771      94 -63.4973      95 -63.4280
      96 -64.5116      97 -64.3315      98 -64.2386      99 -64.2366     100 -64.3119
     101 -64.3599     102 -64.2146     103 -64.2339     104 -64.2411     105 -64.2091
     106 -64.5626     107 -64.2691     108 -64.2394     109 -64.2469     110 -64.2924
     111 -64.6650     112 -63.3834     113 -63.8706     114 -63.2975     115 -63.3443
     116 -63.7217     117 -63.3460     118 -63.2924     119 -63.2961     120 -63.3081
     121 -63.3304     122 -63.3786     123 -63.4084     124 -63.3488     125 -63.3097
     126 -63.4814     127 -63.4087     128 -64.3883     129 -64.2029     130 -64.1207
     131 -64.1484     132 -64.1590     133 -64.2382     134 -64.1226     135 -64.1070
     136 -64.1111     137 -64.0800     138 -64.4335     139 -64.1861     140 -64.1257
     141 -64.1168     142 -64.2081     143 -64.5707     144 -64.2989     145 -63.1056
     146 -63.1127     147 -63.0818     148 -63.1143     149 -63.4525     150 -63.0606
     151 -63.0909     152 -63.1037     153 -63.0449     154 -63.4062     155 -63.1056
     156 -63.0776     157 -63.1006     158 -63.1286     159 -64.1035     160 -64.1796
     161 -64.2637     162 -64.1767     163 -64.1803     164 -64.2236     165 -64.1443
     166 -64.1390     167 -64.1513     168 -64.2002     169 -64.1718     170 -64.1621
     171 -64.1243     172 -64.2145     173 -64.2206     174 -64.1543     175 -64.1985
     176 -63.0986     177 -63.0358     178 -64.3622     179 -63.1245     180 -63.0600
     181 -63.0745     182 -63.1163     183 -64.5871     184 -63.3979     185 -63.1091
     186 -63.0867     187 -63.0574     188 -63.1168     189 -63.3512     190 -63.0516
     191 -63.0952     192 -64.2411     193 -64.2114     194 -64.3101     195 -64.2899
     196 -64.2170     197 -64.2163     198 -64.2607     199 -64.3107     200 -64.3024
     201 -64.3777     202 -64.1889     203 -64.2017     204 -64.3737     205 -64.2820
     206 -64.1926     207 -64.2077     208 -42.7080



 E-fermi :  -1.2620     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2394035245

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8184      1.00000
      2     -23.7531      1.00000
      3     -23.7163      1.00000
      4     -23.6947      1.00000
      5     -23.5949      1.00000
      6     -23.5859      1.00000
      7     -23.5534      1.00000
      8     -23.5488      1.00000
      9     -23.4680      1.00000
     10     -23.3762      1.00000
     11     -23.3370      1.00000
     12     -23.2861      1.00000
     13     -23.2723      1.00000
     14     -23.2544      1.00000
     15     -23.2447      1.00000
     16     -23.2238      1.00000
     17     -23.0494      1.00000
     18     -23.0287      1.00000
     19     -23.0144      1.00000
     20     -22.9961      1.00000
     21     -22.9905      1.00000
     22     -22.9820      1.00000
     23     -22.9631      1.00000
     24     -22.9563      1.00000
     25     -22.9517      1.00000
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    639       9.8662      0.00000
    640       9.8855      0.00000
    641       9.9254      0.00000
    642       9.9277      0.00000
    643       9.9425      0.00000
    644       9.9778      0.00000
    645       9.9857      0.00000
    646      10.0329      0.00000
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    661      10.3417      0.00000
    662      10.3577      0.00000
    663      10.3805      0.00000
    664      10.3864      0.00000
    665      10.4089      0.00000
    666      10.4175      0.00000
    667      10.4961      0.00000
    668      10.5188      0.00000
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    670      10.5525      0.00000
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    699      11.1068      0.00000
    700      11.1749      0.00000
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    730      11.7476      0.00000
    731      11.8066      0.00000
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    733      11.8376      0.00000
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    736      11.8540      0.00000
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    767      12.2895      0.00000
    768      12.3726      0.00000
 Fermi energy:        -1.2619858615

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7833      1.00000
      2     -23.7499      1.00000
      3     -23.7178      1.00000
      4     -23.6892      1.00000
      5     -23.5884      1.00000
      6     -23.5843      1.00000
      7     -23.5532      1.00000
      8     -23.5446      1.00000
      9     -23.4172      1.00000
     10     -23.3845      1.00000
     11     -23.3417      1.00000
     12     -23.2830      1.00000
     13     -23.2655      1.00000
     14     -23.2506      1.00000
     15     -23.2409      1.00000
     16     -23.2199      1.00000
     17     -23.0404      1.00000
     18     -23.0216      1.00000
     19     -23.0073      1.00000
     20     -22.9990      1.00000
     21     -22.9923      1.00000
     22     -22.9774      1.00000
     23     -22.9583      1.00000
     24     -22.9546      1.00000
     25     -22.9492      1.00000
     26     -22.9409      1.00000
     27     -22.9263      1.00000
     28     -22.9198      1.00000
     29     -22.6381      1.00000
     30     -22.6158      1.00000
     31     -22.5771      1.00000
     32     -22.5421      1.00000
     33     -22.4315      1.00000
     34     -22.3841      1.00000
     35     -22.3609      1.00000
     36     -22.3409      1.00000
     37     -22.3334      1.00000
     38     -22.3318      1.00000
     39     -22.3120      1.00000
     40     -22.3085      1.00000
     41     -22.2989      1.00000
     42     -22.2862      1.00000
     43     -22.2730      1.00000
     44     -22.2505      1.00000
     45     -21.9670      1.00000
     46     -21.9470      1.00000
     47     -21.9111      1.00000
     48     -21.8635      1.00000
     49     -21.8615      1.00000
     50     -21.8506      1.00000
     51     -21.8388      1.00000
     52     -21.8217      1.00000
     53     -21.8177      1.00000
     54     -21.8158      1.00000
     55     -21.8139      1.00000
     56     -21.8094      1.00000
     57     -21.7973      1.00000
     58     -21.7948      1.00000
     59     -21.7880      1.00000
     60     -21.7865      1.00000
     61     -21.7748      1.00000
     62     -21.7578      1.00000
     63     -21.7470      1.00000
     64     -21.7432      1.00000
     65     -21.7370      1.00000
     66     -21.7350      1.00000
     67     -21.6096      1.00000
     68     -21.5748      1.00000
     69     -21.5403      1.00000
     70     -21.4899      1.00000
     71     -21.4691      1.00000
     72     -21.4460      1.00000
     73     -21.4255      1.00000
     74     -21.4112      1.00000
     75     -21.3822      1.00000
     76     -21.3699      1.00000
     77     -21.3644      1.00000
     78     -21.3264      1.00000
     79     -21.3217      1.00000
     80     -21.2863      1.00000
     81     -21.2835      1.00000
     82     -21.2722      1.00000
     83     -21.2484      1.00000
     84     -21.2260      1.00000
     85     -21.1686      1.00000
     86     -21.1642      1.00000
     87     -21.1422      1.00000
     88     -21.1253      1.00000
     89     -21.0965      1.00000
     90     -21.0771      1.00000
     91     -21.0681      1.00000
     92     -21.0622      1.00000
     93     -21.0456      1.00000
     94     -21.0427      1.00000
     95     -21.0110      1.00000
     96     -21.0005      1.00000
     97     -20.9978      1.00000
     98     -20.9820      1.00000
     99     -20.9760      1.00000
    100     -20.9728      1.00000
    101     -20.9698      1.00000
    102     -20.9600      1.00000
    103     -20.9523      1.00000
    104     -20.9457      1.00000
    105     -20.9163      1.00000
    106     -20.9133      1.00000
    107     -20.9116      1.00000
    108     -20.8974      1.00000
    109     -20.8930      1.00000
    110     -20.8824      1.00000
    111     -20.8767      1.00000
    112     -20.8710      1.00000
    113     -20.8689      1.00000
    114     -20.8327      1.00000
    115     -20.8314      1.00000
    116     -20.8200      1.00000
    117     -20.7325      1.00000
    118     -20.7278      1.00000
    119     -20.6930      1.00000
    120     -20.6824      1.00000
    121     -20.6543      1.00000
    122     -20.6480      1.00000
    123     -20.5436      1.00000
    124     -20.5433      1.00000
    125     -20.5183      1.00000
    126     -20.5112      1.00000
    127     -20.4818      1.00000
    128     -20.4735      1.00000
    129     -13.5582      1.00000
    130     -13.5554      1.00000
    131     -13.5494      1.00000
    132     -13.5414      1.00000
    133     -13.5309      1.00000
    134     -13.5301      1.00000
    135     -13.5226      1.00000
    136     -13.5197      1.00000
    137     -13.5122      1.00000
    138     -13.5002      1.00000
    139     -13.4984      1.00000
    140     -13.4935      1.00000
    141     -13.4874      1.00000
    142     -13.4842      1.00000
    143     -13.4784      1.00000
    144     -13.4752      1.00000
    145     -13.4670      1.00000
    146     -13.4579      1.00000
    147     -13.4570      1.00000
    148     -13.4531      1.00000
    149     -13.4512      1.00000
    150     -13.4474      1.00000
    151     -13.4358      1.00000
    152     -13.4284      1.00000
    153     -13.4270      1.00000
    154     -13.4252      1.00000
    155     -13.4219      1.00000
    156     -13.4169      1.00000
    157     -13.4086      1.00000
    158     -13.4059      1.00000
    159     -13.3970      1.00000
    160     -13.3929      1.00000
    161     -13.3898      1.00000
    162     -13.3844      1.00000
    163     -13.3828      1.00000
    164     -13.3788      1.00000
    165     -13.3747      1.00000
    166     -13.3733      1.00000
    167     -13.3727      1.00000
    168     -13.3690      1.00000
    169     -13.3565      1.00000
    170     -13.3521      1.00000
    171     -13.3482      1.00000
    172     -13.3375      1.00000
    173     -13.3324      1.00000
    174     -13.3183      1.00000
    175     -13.3036      1.00000
    176     -13.2986      1.00000
    177     -11.5695      1.00000
    178     -11.4574      1.00000
    179     -11.3787      1.00000
    180     -11.3415      1.00000
    181     -10.9574      1.00000
    182     -10.9412      1.00000
    183     -10.8296      1.00000
    184     -10.8162      1.00000
    185     -10.8090      1.00000
    186     -10.7725      1.00000
    187     -10.7123      1.00000
    188     -10.6991      1.00000
    189     -10.6558      1.00000
    190     -10.5915      1.00000
    191     -10.5485      1.00000
    192     -10.4916      1.00000
    193     -10.1670      1.00000
    194     -10.1213      1.00000
    195     -10.0959      1.00000
    196     -10.0552      1.00000
    197     -10.0335      1.00000
    198      -9.9952      1.00000
    199      -9.9509      1.00000
    200      -9.9069      1.00000
    201      -9.8356      1.00000
    202      -9.8133      1.00000
    203      -9.7725      1.00000
    204      -9.7667      1.00000
    205      -9.2575      1.00000
    206      -9.0576      1.00000
    207      -8.9900      1.00000
    208      -8.9584      1.00000
    209      -8.9158      1.00000
    210      -8.8863      1.00000
    211      -8.8279      1.00000
    212      -8.8220      1.00000
    213      -8.7946      1.00000
    214      -8.7817      1.00000
    215      -8.7637      1.00000
    216      -8.6652      1.00000
    217      -8.6168      1.00000
    218      -8.4769      1.00000
    219      -8.4167      1.00000
    220      -8.3729      1.00000
    221      -8.2185      1.00000
    222      -8.1886      1.00000
    223      -8.1331      1.00000
    224      -8.0785      1.00000
    225      -8.0384      1.00000
    226      -8.0070      1.00000
    227      -7.9868      1.00000
    228      -7.9690      1.00000
    229      -7.9625      1.00000
    230      -7.9118      1.00000
    231      -7.9024      1.00000
    232      -7.8873      1.00000
    233      -7.8586      1.00000
    234      -7.8380      1.00000
    235      -7.8204      1.00000
    236      -7.8101      1.00000
    237      -7.7853      1.00000
    238      -7.7753      1.00000
    239      -7.7209      1.00000
    240      -7.7124      1.00000
    241      -7.6917      1.00000
    242      -7.6846      1.00000
    243      -7.6314      1.00000
    244      -7.5881      1.00000
    245      -7.5578      1.00000
    246      -7.5482      1.00000
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    250      -7.4553      1.00000
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    253      -7.3601      1.00000
    254      -7.3515      1.00000
    255      -7.3238      1.00000
    256      -7.2669      1.00000
    257      -7.1226      1.00000
    258      -7.0031      1.00000
    259      -6.8718      1.00000
    260      -6.8451      1.00000
    261      -6.8034      1.00000
    262      -6.7890      1.00000
    263      -6.7790      1.00000
    264      -6.7678      1.00000
    265      -6.7579      1.00000
    266      -6.7395      1.00000
    267      -6.7200      1.00000
    268      -6.6965      1.00000
    269      -6.6793      1.00000
    270      -6.6621      1.00000
    271      -6.6513      1.00000
    272      -6.6215      1.00000
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    275      -6.5516      1.00000
    276      -6.5443      1.00000
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    280      -6.4676      1.00000
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    294      -6.1641      1.00000
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    300      -6.0555      1.00000
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    304      -5.9811      1.00000
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    435      -3.5544      1.00000
    436      -3.5524      1.00000
    437      -3.5430      1.00000
    438      -3.5183      1.00000
    439      -3.4870      1.00000
    440      -3.4766      1.00000
    441      -3.4759      1.00000
    442      -3.4614      1.00000
    443      -3.4536      1.00000
    444      -3.4485      1.00000
    445      -3.4405      1.00000
    446      -3.4341      1.00000
    447      -3.4250      1.00000
    448      -3.4079      1.00000
    449      -3.3986      1.00000
    450      -3.3913      1.00000
    451      -3.3875      1.00000
    452      -3.3688      1.00000
    453      -3.3500      1.00000
    454      -3.3252      1.00000
    455      -3.3120      1.00000
    456      -3.3018      1.00000
    457      -3.2794      1.00000
    458      -3.2728      1.00000
    459      -3.2616      1.00000
    460      -3.2539      1.00000
    461      -3.2439      1.00000
    462      -3.2260      1.00000
    463      -3.2239      1.00000
    464      -3.2113      1.00000
    465      -3.2096      1.00000
    466      -3.1920      1.00000
    467      -3.1821      1.00000
    468      -3.1623      1.00000
    469      -3.1497      1.00000
    470      -3.1462      1.00000
    471      -3.1247      1.00000
    472      -3.1069      1.00000
    473      -3.0988      1.00000
    474      -3.0903      1.00000
    475      -3.0780      1.00000
    476      -3.0628      1.00000
    477      -3.0534      1.00000
    478      -3.0450      1.00000
    479      -3.0295      1.00000
    480      -3.0195      1.00000
    481      -3.0149      1.00000
    482      -3.0080      1.00000
    483      -2.9988      1.00000
    484      -2.9868      1.00000
    485      -2.9680      1.00000
    486      -2.9655      1.00000
    487      -2.9421      1.00000
    488      -2.9210      1.00000
    489      -2.9051      1.00000
    490      -2.8945      1.00000
    491      -2.8824      1.00000
    492      -2.8706      1.00000
    493      -2.8495      1.00000
    494      -2.8459      1.00000
    495      -2.8346      1.00000
    496      -2.8315      1.00000
    497      -2.8186      1.00000
    498      -2.8062      1.00000
    499      -2.8008      1.00000
    500      -2.7925      1.00000
    501      -2.7632      1.00000
    502      -2.7609      1.00000
    503      -2.7500      1.00000
    504      -2.7420      1.00000
    505      -2.7299      1.00000
    506      -2.7194      1.00000
    507      -2.7150      1.00000
    508      -2.7055      1.00000
    509      -2.6924      1.00000
    510      -2.6673      1.00000
    511      -2.6533      1.00000
    512      -2.6380      1.00000
    513      -2.6294      1.00000
    514      -2.6175      1.00000
    515      -2.6059      1.00000
    516      -2.5816      1.00000
    517      -2.5716      1.00000
    518      -2.5589      1.00000
    519      -2.5438      1.00000
    520      -2.5380      1.00000
    521      -2.5269      1.00000
    522      -2.5227      1.00000
    523      -2.5084      1.00000
    524      -2.5019      1.00000
    525      -2.4882      1.00000
    526      -2.4784      1.00000
    527      -2.4550      1.00000
    528      -2.4469      1.00000
    529      -2.4376      1.00000
    530      -2.4292      1.00000
    531      -2.4225      1.00000
    532      -2.3904      1.00000
    533      -2.3862      1.00000
    534      -2.3735      1.00000
    535      -2.3231      1.00000
    536      -2.3100      1.00000
    537      -2.3023      1.00000
    538      -2.2904      1.00000
    539      -2.2735      1.00000
    540      -2.2365      1.00000
    541      -2.2205      1.00000
    542      -2.2005      1.00000
    543      -2.1829      1.00000
    544      -2.1524      1.00000
    545      -2.1067      1.00000
    546      -2.0857      1.00000
    547      -2.0780      1.00000
    548      -1.9972      1.00000
    549      -1.9856      1.00000
    550      -1.9294      1.00000
    551      -1.9199      1.00000
    552      -1.9005      1.00000
    553      -1.8923      1.00000
    554      -1.8853      1.00000
    555      -1.8741      1.00000
    556      -1.8486      1.00000
    557      -1.8301      1.00000
    558      -1.7805      1.00000
    559      -1.7650      1.00000
    560      -1.2620      0.50000
    561       3.9841      0.00000
    562       4.0380      0.00000
    563       4.4480      0.00000
    564       4.4845      0.00000
    565       4.6160      0.00000
    566       5.8323      0.00000
    567       7.0597      0.00000
    568       7.1413      0.00000
    569       7.1599      0.00000
    570       7.1852      0.00000
    571       7.2157      0.00000
    572       7.2541      0.00000
    573       7.3150      0.00000
    574       7.3931      0.00000
    575       7.4241      0.00000
    576       7.5373      0.00000
    577       7.5559      0.00000
    578       7.5696      0.00000
    579       7.9471      0.00000
    580       8.2900      0.00000
    581       8.3472      0.00000
    582       8.3923      0.00000
    583       8.3994      0.00000
    584       8.4235      0.00000
    585       8.4443      0.00000
    586       8.4656      0.00000
    587       8.5635      0.00000
    588       8.5749      0.00000
    589       8.6042      0.00000
    590       8.6529      0.00000
    591       8.7019      0.00000
    592       8.7852      0.00000
    593       8.8463      0.00000
    594       8.8677      0.00000
    595       8.8826      0.00000
    596       8.9856      0.00000
    597       9.0103      0.00000
    598       9.0821      0.00000
    599       9.1175      0.00000
    600       9.1255      0.00000
    601       9.1720      0.00000
    602       9.2045      0.00000
    603       9.2374      0.00000
    604       9.2484      0.00000
    605       9.2690      0.00000
    606       9.2719      0.00000
    607       9.2898      0.00000
    608       9.2947      0.00000
    609       9.3322      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4008      0.00000
    613       9.4109      0.00000
    614       9.4162      0.00000
    615       9.4178      0.00000
    616       9.4372      0.00000
    617       9.4745      0.00000
    618       9.5004      0.00000
    619       9.5056      0.00000
    620       9.5440      0.00000
    621       9.5853      0.00000
    622       9.6049      0.00000
    623       9.6188      0.00000
    624       9.6413      0.00000
    625       9.6646      0.00000
    626       9.6842      0.00000
    627       9.7030      0.00000
    628       9.7299      0.00000
    629       9.7409      0.00000
    630       9.7594      0.00000
    631       9.7782      0.00000
    632       9.7870      0.00000
    633       9.8015      0.00000
    634       9.8081      0.00000
    635       9.8164      0.00000
    636       9.8228      0.00000
    637       9.8367      0.00000
    638       9.8523      0.00000
    639       9.8727      0.00000
    640       9.8971      0.00000
    641       9.9328      0.00000
    642       9.9405      0.00000
    643       9.9538      0.00000
    644       9.9822      0.00000
    645       9.9936      0.00000
    646      10.0651      0.00000
    647      10.0955      0.00000
    648      10.1049      0.00000
    649      10.1299      0.00000
    650      10.1343      0.00000
    651      10.1828      0.00000
    652      10.2018      0.00000
    653      10.2168      0.00000
    654      10.2398      0.00000
    655      10.2633      0.00000
    656      10.2663      0.00000
    657      10.3192      0.00000
    658      10.3248      0.00000
    659      10.3306      0.00000
    660      10.3389      0.00000
    661      10.3630      0.00000
    662      10.3661      0.00000
    663      10.3877      0.00000
    664      10.3976      0.00000
    665      10.4213      0.00000
    666      10.4331      0.00000
    667      10.5061      0.00000
    668      10.5244      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5657      0.00000
    672      10.5711      0.00000
    673      10.5771      0.00000
    674      10.5985      0.00000
    675      10.6130      0.00000
    676      10.6181      0.00000
    677      10.6560      0.00000
    678      10.6771      0.00000
    679      10.6878      0.00000
    680      10.7039      0.00000
    681      10.7130      0.00000
    682      10.7185      0.00000
    683      10.7560      0.00000
    684      10.7698      0.00000
    685      10.8151      0.00000
    686      10.8714      0.00000
    687      10.8954      0.00000
    688      10.8963      0.00000
    689      10.9192      0.00000
    690      10.9434      0.00000
    691      10.9488      0.00000
    692      10.9639      0.00000
    693      10.9700      0.00000
    694      11.0072      0.00000
    695      11.0168      0.00000
    696      11.0314      0.00000
    697      11.0390      0.00000
    698      11.0534      0.00000
    699      11.1304      0.00000
    700      11.1799      0.00000
    701      11.1815      0.00000
    702      11.1989      0.00000
    703      11.2143      0.00000
    704      11.2258      0.00000
    705      11.2402      0.00000
    706      11.2741      0.00000
    707      11.2769      0.00000
    708      11.3138      0.00000
    709      11.3509      0.00000
    710      11.3831      0.00000
    711      11.4056      0.00000
    712      11.4181      0.00000
    713      11.4272      0.00000
    714      11.4309      0.00000
    715      11.4741      0.00000
    716      11.4890      0.00000
    717      11.5117      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5395      0.00000
    721      11.5534      0.00000
    722      11.6022      0.00000
    723      11.6072      0.00000
    724      11.6364      0.00000
    725      11.6525      0.00000
    726      11.6596      0.00000
    727      11.6780      0.00000
    728      11.6950      0.00000
    729      11.7540      0.00000
    730      11.7573      0.00000
    731      11.8082      0.00000
    732      11.8194      0.00000
    733      11.8448      0.00000
    734      11.8580      0.00000
    735      11.8600      0.00000
    736      11.8616      0.00000
    737      11.8721      0.00000
    738      11.8777      0.00000
    739      11.9161      0.00000
    740      11.9309      0.00000
    741      11.9414      0.00000
    742      11.9583      0.00000
    743      11.9660      0.00000
    744      11.9727      0.00000
    745      12.0021      0.00000
    746      12.0059      0.00000
    747      12.0194      0.00000
    748      12.0282      0.00000
    749      12.0385      0.00000
    750      12.0434      0.00000
    751      12.0629      0.00000
    752      12.0841      0.00000
    753      12.0931      0.00000
    754      12.0999      0.00000
    755      12.1309      0.00000
    756      12.1403      0.00000
    757      12.1570      0.00000
    758      12.1647      0.00000
    759      12.1748      0.00000
    760      12.2151      0.00000
    761      12.2237      0.00000
    762      12.2283      0.00000
    763      12.2413      0.00000
    764      12.2458      0.00000
    765      12.2742      0.00000
    766      12.2817      0.00000
    767      12.3155      0.00000
    768      12.3816      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.753   0.049  -0.147  -0.766  -0.055   0.135  -0.024   0.001   0.012  -0.009   0.028  -0.005   0.007
  0.049   2.585  -0.011  -0.055  -0.609   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.005
 -0.147  -0.011   2.518   0.135   0.008  -0.545   0.042  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.766  -0.055   0.135   0.788   0.062  -0.122   0.028   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.609   0.008   0.062   0.644  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.024  -0.073   0.042   0.028   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.005   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.725   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.256
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.957
--------------------------------------------------
tot        238.817 628.522   6.280 873.619



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.105
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.233   0.000   0.238
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.4313: real time    157.4835
    FORNL :  cpu time      0.6776: real time      0.6820
    STRESS:  cpu time      2.0774: real time      2.0968
    FORCOR:  cpu time      0.2125: real time      0.2136
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.23357-13339.57975-14529.75250   331.41334  -222.89240   894.25800
  Hartree  8697.77610  9746.75821  8668.78583   207.94261  -170.29371   710.24712
  E(xc)   -3261.09360 -3257.01919 -3259.95178    -0.99730    -0.05684     0.28526
  Local  -10023.88071-12227.20714 -9958.96076  -534.57435   397.77889 -1600.88291
  n-local  -530.28516  -581.83538  -550.37508    13.06317     0.04962    -3.27736
  augment   651.95045   657.58662   653.56770    -3.83012     0.21756    -0.84213
  Kinetic 19621.52156 19629.84915 19621.28186   -10.64540     7.45254    -1.49250
  Fock    -3082.95804 -3078.52119 -3082.26314     0.35836    -1.33665     0.93495
  -------------------------------------------------------------------------------------
  Total     -48.98260   -52.74829   -40.44748     2.73030    10.91900    -0.76958
  in kB     -25.89419   -27.88489   -21.38219     1.44335     5.77223    -0.40683
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.346E+01 -.112E+02 0.316E+02   -.382E+01 0.115E+02 -.310E+02   0.276E+00 -.203E+00 -.443E+00
   0.235E+01 -.582E+01 0.204E+02   -.271E+01 0.557E+01 -.199E+02   0.262E+00 0.184E+00 -.372E+00
   -.546E+00 0.815E+01 0.281E+02   0.596E+00 -.892E+01 -.277E+02   -.230E-01 0.558E+00 -.281E+00
   -.256E+01 -.106E+02 0.310E+02   0.208E+01 0.102E+02 -.305E+02   0.336E+00 0.329E+00 -.395E+00
   0.431E+01 -.675E+01 0.314E+02   -.459E+01 0.653E+01 -.308E+02   0.208E+00 0.161E+00 -.455E+00
   0.513E+01 0.285E+01 0.240E+02   -.543E+01 -.281E+01 -.234E+02   0.222E+00 -.237E-01 -.394E+00
   0.193E+01 -.542E+01 0.285E+02   -.243E+01 0.503E+01 -.280E+02   0.365E+00 0.282E+00 -.383E+00
   0.168E+02 -.159E+02 0.263E+02   -.167E+02 0.151E+02 -.258E+02   -.958E-01 0.563E+00 -.344E+00
   0.879E-01 0.194E+01 -.194E+02   0.152E+00 -.162E+01 0.191E+02   -.178E+00 -.237E+00 0.255E+00
   -.899E+00 0.861E+01 -.276E+02   0.116E+01 -.830E+01 0.271E+02   -.192E+00 -.231E+00 0.340E+00
   -.295E+01 0.693E+01 -.283E+02   0.325E+01 -.689E+01 0.276E+02   -.219E+00 -.391E-01 0.512E+00
   -.363E+01 0.490E+01 -.258E+02   0.395E+01 -.465E+01 0.253E+02   -.234E+00 -.185E+00 0.404E+00
   -.709E+01 0.250E+01 -.224E+02   0.746E+01 -.214E+01 0.219E+02   -.274E+00 -.260E+00 0.339E+00
   -.152E+02 0.156E+02 -.482E+02   0.154E+02 -.151E+02 0.479E+02   -.164E+00 -.333E+00 0.268E+00
   -.410E+01 0.754E+01 -.266E+02   0.445E+01 -.728E+01 0.260E+02   -.252E+00 -.193E+00 0.411E+00
   -.287E+01 -.109E+02 -.334E+02   0.326E+01 0.106E+02 0.327E+02   -.288E+00 0.211E+00 0.526E+00
   -.134E+02 -.489E+01 -.569E+01   0.126E+02 0.453E+01 0.483E+01   0.894E+00 0.393E+00 0.898E+00
   -.112E+02 -.776E+01 -.673E+01   0.105E+02 0.707E+01 0.588E+01   0.765E+00 0.752E+00 0.891E+00
   -.122E+02 -.722E+01 -.602E+01   0.114E+02 0.648E+01 0.524E+01   0.792E+00 0.805E+00 0.815E+00
   -.113E+02 -.764E+01 -.467E+01   0.107E+02 0.700E+01 0.398E+01   0.551E+00 0.697E+00 0.709E+00
   -.118E+02 -.573E+01 -.643E+01   0.118E+02 0.619E+01 0.614E+01   0.396E-01 -.458E+00 0.293E+00
   -.121E+02 -.611E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.785E+00 0.691E+00 0.823E+00
   -.114E+02 -.676E+01 -.570E+01   0.106E+02 0.612E+01 0.499E+01   0.800E+00 0.689E+00 0.741E+00
   0.127E+02 0.815E+01 0.645E+01   -.119E+02 -.749E+01 -.564E+01   -.792E+00 -.721E+00 -.850E+00
   0.129E+02 0.540E+01 0.562E+01   -.121E+02 -.479E+01 -.483E+01   -.800E+00 -.656E+00 -.816E+00
   0.147E+02 0.717E+01 0.907E+01   -.141E+02 -.647E+01 -.876E+01   -.568E+00 -.761E+00 -.321E+00
   0.130E+02 0.863E+01 0.559E+01   -.123E+02 -.796E+01 -.472E+01   -.772E+00 -.722E+00 -.906E+00
   0.116E+02 0.702E+01 0.493E+01   -.108E+02 -.633E+01 -.418E+01   -.851E+00 -.751E+00 -.774E+00
   0.958E+01 0.230E+01 0.263E+01   -.881E+01 -.168E+01 -.181E+01   -.811E+00 -.680E+00 -.860E+00
   0.117E+02 0.696E+01 0.720E+01   -.108E+02 -.629E+01 -.637E+01   -.880E+00 -.731E+00 -.859E+00
   0.124E+02 0.118E+02 0.149E+01   -.117E+02 -.103E+02 -.160E+01   -.772E+00 -.163E+01 0.123E+00
   -.188E+02 -.127E+02 -.176E+02   0.210E+02 0.131E+02 0.171E+02   -.215E+01 -.399E+00 0.497E+00
   -.155E+02 -.171E+02 -.214E+02   0.176E+02 0.177E+02 0.208E+02   -.211E+01 -.561E+00 0.625E+00
   -.226E+02 -.117E+02 -.120E+02   0.250E+02 0.115E+02 0.113E+02   -.235E+01 0.139E+00 0.725E+00
   -.191E+02 -.582E+01 -.225E+02   0.210E+02 0.582E+01 0.221E+02   -.185E+01 0.165E-02 0.436E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.212E+01 -.500E+00 0.703E+00
   -.193E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.166E+02   -.218E+01 -.403E+00 0.447E+00
   -.169E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.208E+01 -.269E+00 0.397E+00
   -.187E+02 -.105E+02 -.190E+02   0.210E+02 0.106E+02 0.184E+02   -.228E+01 -.148E+00 0.600E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.114E+02 -.174E+02   0.281E+01 -.190E-01 -.609E+00
   0.212E+02 0.117E+02 0.181E+02   -.228E+02 -.118E+02 -.177E+02   0.162E+01 0.121E+00 -.472E+00
   0.194E+02 0.132E+02 0.186E+02   -.216E+02 -.136E+02 -.181E+02   0.216E+01 0.430E+00 -.585E+00
   0.187E+02 0.122E+02 0.179E+02   -.208E+02 -.126E+02 -.175E+02   0.202E+01 0.394E+00 -.432E+00
   -.184E+00 0.100E+02 0.190E+02   -.145E+01 -.104E+02 -.183E+02   0.161E+01 0.404E+00 -.735E+00
   0.185E+02 0.118E+02 0.179E+02   -.212E+02 -.115E+02 -.170E+02   0.263E+01 -.223E+00 -.926E+00
   0.178E+02 0.102E+02 0.179E+02   -.199E+02 -.106E+02 -.173E+02   0.202E+01 0.323E+00 -.612E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.114E+02 -.163E+02   0.219E+01 0.559E+00 -.649E+00
   -.699E+01 0.591E+01 -.234E+02   0.949E+01 -.545E+01 0.206E+02   -.247E+01 -.454E+00 0.287E+01
   0.574E+01 0.526E+01 -.385E+02   -.370E+01 -.535E+01 0.367E+02   -.202E+01 0.842E-01 0.176E+01
   -.966E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.199E+02   -.228E+01 -.888E-01 0.262E+01
   -.919E+01 0.867E+01 -.269E+02   0.114E+02 -.872E+01 0.242E+02   -.220E+01 0.430E-01 0.260E+01
   -.963E+01 0.664E+01 -.251E+02   0.113E+02 -.651E+01 0.232E+02   -.167E+01 -.134E+00 0.189E+01
   -.127E+02 0.753E+01 -.287E+02   0.149E+02 -.727E+01 0.257E+02   -.211E+01 -.248E+00 0.290E+01
   -.658E+01 0.103E+02 -.253E+02   0.896E+01 -.102E+02 0.226E+02   -.236E+01 -.926E-01 0.267E+01
   -.761E+01 0.957E+01 -.251E+02   0.998E+01 -.943E+01 0.225E+02   -.233E+01 -.126E+00 0.258E+01
   0.129E+02 -.140E+02 0.261E+02   -.153E+02 0.139E+02 -.235E+02   0.242E+01 0.514E-01 -.260E+01
   0.909E+01 -.902E+01 0.235E+02   -.114E+02 0.902E+01 -.210E+02   0.229E+01 0.358E-02 -.247E+01
   0.989E+01 -.362E+01 0.256E+02   -.124E+02 0.286E+01 -.225E+02   0.245E+01 0.758E+00 -.303E+01
   0.612E+01 -.927E+01 0.270E+02   -.855E+01 0.892E+01 -.247E+02   0.240E+01 0.347E+00 -.223E+01
   0.196E+01 -.166E+02 0.247E+02   -.425E+01 0.165E+02 -.221E+02   0.226E+01 0.664E-01 -.253E+01
   0.707E+01 -.873E+01 0.232E+02   -.945E+01 0.878E+01 -.204E+02   0.235E+01 -.504E-01 -.273E+01
   0.655E+01 -.660E+01 0.249E+02   -.854E+01 0.637E+01 -.226E+02   0.195E+01 0.231E+00 -.230E+01
   0.779E+01 -.103E+02 0.280E+02   -.101E+02 0.948E+01 -.246E+02   0.224E+01 0.844E+00 -.335E+01
   0.198E+01 -.247E+02 0.566E+01   -.527E+01 0.231E+02 -.561E+01   0.323E+01 0.152E+01 -.608E-01
   0.557E+00 -.993E+01 -.158E+02   -.401E+01 0.799E+01 0.181E+02   0.340E+01 0.191E+01 -.225E+01
   0.870E+00 -.136E+02 -.112E+02   -.408E+01 0.117E+02 0.131E+02   0.316E+01 0.184E+01 -.180E+01
   0.131E+01 -.180E+02 -.132E+02   -.466E+01 0.159E+02 0.151E+02   0.330E+01 0.199E+01 -.192E+01
   0.367E+00 -.186E+02 -.117E+02   -.359E+01 0.166E+02 0.137E+02   0.317E+01 0.203E+01 -.198E+01
   0.134E+00 -.158E+02 -.146E+02   -.307E+01 0.141E+02 0.161E+02   0.288E+01 0.172E+01 -.145E+01
   0.420E+00 -.149E+02 -.113E+02   -.382E+01 0.130E+02 0.133E+02   0.336E+01 0.190E+01 -.202E+01
   0.103E+01 -.176E+02 -.121E+02   -.420E+01 0.157E+02 0.141E+02   0.312E+01 0.185E+01 -.191E+01
   0.992E+00 0.148E+02 0.140E+02   0.216E+01 -.129E+02 -.159E+02   -.310E+01 -.187E+01 0.182E+01
   -.100E+01 0.162E+02 0.113E+02   0.423E+01 -.141E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.137E+02 0.277E+02 0.212E+02   -.122E+02 -.264E+02 -.240E+02   -.142E+01 -.122E+01 0.267E+01
   -.838E+00 0.157E+02 0.127E+02   0.416E+01 -.139E+02 -.148E+02   -.327E+01 -.172E+01 0.203E+01
   -.288E+01 0.144E+02 0.133E+02   0.621E+01 -.124E+02 -.153E+02   -.329E+01 -.194E+01 0.196E+01
   -.183E+01 0.152E+02 0.761E+01   0.510E+01 -.133E+02 -.957E+01   -.322E+01 -.190E+01 0.192E+01
   -.457E+01 0.201E+02 0.152E+02   0.782E+01 -.181E+02 -.171E+02   -.319E+01 -.202E+01 0.187E+01
   0.482E+00 0.192E+02 0.128E+02   0.101E+01 -.178E+02 -.145E+02   -.148E+01 -.146E+01 0.167E+01
   0.680E+02 0.674E+02 -.186E+02   -.810E+02 -.810E+02 0.252E+02   0.105E+02 0.111E+02 -.533E+01
   0.669E+02 0.672E+02 -.203E+02   -.782E+02 -.808E+02 0.268E+02   0.912E+01 0.111E+02 -.529E+01
   0.646E+02 0.659E+02 -.191E+02   -.774E+02 -.788E+02 0.257E+02   0.103E+02 0.104E+02 -.539E+01
   0.644E+02 0.645E+02 -.200E+02   -.771E+02 -.771E+02 0.265E+02   0.102E+02 0.103E+02 -.533E+01
   -.292E+02 0.946E+02 -.390E+02   0.159E+02 -.108E+03 0.457E+02   0.109E+02 0.112E+02 -.540E+01
   0.618E+02 0.666E+02 -.197E+02   -.748E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.538E+01
   0.638E+02 0.591E+02 -.224E+02   -.765E+02 -.717E+02 0.291E+02   0.103E+02 0.102E+02 -.544E+01
   0.638E+02 0.640E+02 -.218E+02   -.766E+02 -.769E+02 0.284E+02   0.104E+02 0.104E+02 -.534E+01
   -.653E+02 -.649E+02 0.189E+02   0.782E+02 0.778E+02 -.256E+02   -.104E+02 -.104E+02 0.539E+01
   -.641E+02 -.713E+02 0.157E+02   0.771E+02 0.835E+02 -.223E+02   -.105E+02 -.986E+01 0.537E+01
   -.686E+02 -.653E+02 0.225E+02   0.815E+02 0.783E+02 -.288E+02   -.104E+02 -.105E+02 0.510E+01
   -.671E+02 -.508E+02 0.106E+02   0.790E+02 0.629E+02 -.170E+02   -.956E+01 -.979E+01 0.519E+01
   -.631E+02 -.602E+02 0.211E+02   0.759E+02 0.729E+02 -.277E+02   -.103E+02 -.103E+02 0.537E+01
   -.635E+02 -.684E+02 0.228E+02   0.761E+02 0.816E+02 -.297E+02   -.102E+02 -.107E+02 0.561E+01
   -.586E+02 -.691E+02 0.261E+02   0.707E+02 0.825E+02 -.331E+02   -.982E+01 -.108E+02 0.563E+01
   -.627E+02 -.637E+02 0.186E+02   0.754E+02 0.768E+02 -.251E+02   -.103E+02 -.106E+02 0.526E+01
   -.313E+02 -.580E+02 -.791E+02   0.387E+02 0.672E+02 0.949E+02   -.606E+01 -.744E+01 -.128E+02
   -.161E+02 -.453E+02 -.105E+03   0.217E+02 0.531E+02 0.122E+03   -.453E+01 -.631E+01 -.143E+02
   -.331E+02 -.423E+02 -.820E+02   0.404E+02 0.502E+02 0.980E+02   -.592E+01 -.643E+01 -.130E+02
   -.308E+02 -.516E+02 -.893E+02   0.377E+02 0.597E+02 0.106E+03   -.560E+01 -.661E+01 -.133E+02
   -.314E+02 -.508E+02 -.882E+02   0.388E+02 0.585E+02 0.105E+03   -.598E+01 -.622E+01 -.134E+02
   -.350E+02 -.454E+02 -.928E+02   0.426E+02 0.539E+02 0.109E+03   -.621E+01 -.687E+01 -.130E+02
   -.288E+02 -.453E+02 -.860E+02   0.359E+02 0.531E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.300E+02 -.480E+02 -.850E+02   0.374E+02 0.558E+02 0.101E+03   -.597E+01 -.636E+01 -.128E+02
   0.344E+02 0.434E+02 0.900E+02   -.414E+02 -.514E+02 -.106E+03   0.563E+01 0.652E+01 0.131E+02
   0.316E+02 0.473E+02 0.840E+02   -.388E+02 -.551E+02 -.100E+03   0.584E+01 0.630E+01 0.131E+02
   0.412E+02 0.608E+02 0.899E+02   -.483E+02 -.703E+02 -.105E+03   0.575E+01 0.769E+01 0.121E+02
   0.322E+02 0.457E+02 0.889E+02   -.399E+02 -.535E+02 -.105E+03   0.632E+01 0.631E+01 0.129E+02
   0.252E+02 0.403E+02 0.891E+02   -.324E+02 -.481E+02 -.105E+03   0.583E+01 0.633E+01 0.130E+02
   0.305E+02 0.473E+02 0.790E+02   -.379E+02 -.551E+02 -.950E+02   0.605E+01 0.631E+01 0.130E+02
   0.276E+02 0.505E+02 0.894E+02   -.350E+02 -.583E+02 -.105E+03   0.602E+01 0.631E+01 0.130E+02
   0.280E+02 0.480E+02 0.915E+02   -.343E+02 -.582E+02 -.107E+03   0.513E+01 0.831E+01 0.122E+02
   -.103E+03 -.396E+01 0.100E+02   0.121E+03 0.572E+01 -.124E+02   -.145E+02 -.144E+01 0.188E+01
   -.594E+02 -.102E+02 -.829E+02   0.783E+02 0.110E+02 0.810E+02   -.154E+02 -.595E+00 0.157E+01
   -.103E+03 -.857E+00 0.107E+02   0.121E+03 0.282E+01 -.132E+02   -.142E+02 -.160E+01 0.205E+01
   -.103E+03 -.299E+01 0.554E+01   0.120E+03 0.482E+01 -.779E+01   -.142E+02 -.149E+01 0.180E+01
   -.101E+03 0.235E+00 0.915E+01   0.117E+03 -.609E-01 -.111E+02   -.129E+02 -.146E+00 0.152E+01
   -.103E+03 -.223E+01 0.944E+01   0.121E+03 0.358E+01 -.121E+02   -.143E+02 -.110E+01 0.215E+01
   -.988E+02 -.545E+00 0.985E+01   0.116E+03 0.212E+01 -.122E+02   -.141E+02 -.129E+01 0.189E+01
   -.101E+03 -.178E+01 0.106E+02   0.119E+03 0.368E+01 -.133E+02   -.141E+02 -.156E+01 0.215E+01
   0.106E+03 -.152E+01 -.819E+01   -.123E+03 -.224E+00 0.108E+02   0.142E+02 0.142E+01 -.210E+01
   0.104E+03 0.433E+01 -.999E+01   -.121E+03 -.618E+01 0.125E+02   0.141E+02 0.151E+01 -.199E+01
   0.105E+03 0.644E+01 -.111E+02   -.122E+03 -.802E+01 0.138E+02   0.143E+02 0.130E+01 -.215E+01
   0.102E+03 0.366E+01 -.591E+01   -.119E+03 -.580E+01 0.799E+01   0.137E+02 0.174E+01 -.166E+01
   0.927E+02 -.113E+02 -.128E+02   -.110E+03 0.916E+01 0.150E+02   0.143E+02 0.173E+01 -.177E+01
   0.998E+02 0.304E+01 -.124E+02   -.117E+03 -.497E+01 0.151E+02   0.141E+02 0.158E+01 -.221E+01
   0.980E+02 0.781E+01 -.128E+02   -.115E+03 -.973E+01 0.144E+02   0.137E+02 0.156E+01 -.131E+01
   0.100E+03 -.541E+00 -.633E+01   -.118E+03 -.552E+00 0.883E+01   0.146E+02 0.891E+00 -.200E+01
   -.702E+02 -.268E+02 -.288E+02   0.796E+02 0.301E+02 0.374E+02   -.763E+01 -.273E+01 -.699E+01
   -.623E+02 -.209E+02 -.516E+02   0.709E+02 0.273E+02 0.585E+02   -.694E+01 -.518E+01 -.559E+01
   -.609E+02 -.232E+02 -.455E+02   0.689E+02 0.278E+02 0.535E+02   -.648E+01 -.376E+01 -.652E+01
   -.589E+02 -.328E+02 -.465E+02   0.672E+02 0.387E+02 0.539E+02   -.669E+01 -.474E+01 -.604E+01
   -.606E+02 -.260E+02 -.439E+02   0.687E+02 0.308E+02 0.519E+02   -.656E+01 -.389E+01 -.651E+01
   -.602E+02 -.193E+02 -.495E+02   0.684E+02 0.229E+02 0.577E+02   -.661E+01 -.289E+01 -.666E+01
   -.590E+02 -.209E+02 -.467E+02   0.668E+02 0.255E+02 0.548E+02   -.626E+01 -.379E+01 -.661E+01
   -.606E+02 -.250E+02 -.472E+02   0.684E+02 0.293E+02 0.556E+02   -.635E+01 -.350E+01 -.681E+01
   0.626E+02 0.248E+02 0.478E+02   -.708E+02 -.296E+02 -.558E+02   0.660E+01 0.387E+01 0.650E+01
   0.597E+02 0.246E+02 0.456E+02   -.678E+02 -.294E+02 -.536E+02   0.656E+01 0.394E+01 0.656E+01
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   -.877E+00 0.702E+02 0.875E+02   0.635E+00 -.842E+02 -.107E+03   0.189E+00 0.113E+02 0.155E+02
   0.778E+01 0.791E+02 0.991E+02   -.802E+01 -.926E+02 -.119E+03   0.182E+00 0.110E+02 0.163E+02
   -.260E+01 0.742E+02 0.893E+02   0.254E+01 -.884E+02 -.109E+03   0.414E-01 0.115E+02 0.156E+02
   -.349E+01 0.701E+02 0.900E+02   0.293E+01 -.841E+02 -.109E+03   0.442E+00 0.113E+02 0.155E+02
   -.696E+01 0.663E+02 0.785E+02   0.673E+01 -.804E+02 -.974E+02   0.180E+00 0.114E+02 0.153E+02
   -.324E+01 0.745E+02 0.929E+02   0.304E+01 -.885E+02 -.112E+03   0.147E+00 0.113E+02 0.156E+02
   -.332E+01 0.755E+02 0.883E+02   0.539E+01 -.878E+02 -.108E+03   -.166E+01 0.992E+01 0.161E+02
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   -.118E+02 -.405E+01 0.148E+03   0.172E+02 0.429E+01 -.173E+03   -.437E+01 -.177E+00 0.203E+02
   -.141E+02 -.816E+01 0.150E+03   0.196E+02 0.858E+01 -.175E+03   -.447E+01 -.332E+00 0.203E+02
   -.255E+02 -.198E+02 0.152E+03   0.296E+02 0.212E+02 -.177E+03   -.331E+01 -.114E+01 0.203E+02
   -.133E+02 -.732E+01 0.144E+03   0.187E+02 0.866E+01 -.169E+03   -.431E+01 -.107E+01 0.202E+02
   -.128E+02 -.644E+01 0.147E+03   0.178E+02 0.683E+01 -.172E+03   -.403E+01 -.306E+00 0.202E+02
   -.130E+02 -.114E+02 0.147E+03   0.182E+02 0.114E+02 -.172E+03   -.421E+01 -.214E-01 0.203E+02
   -.103E+03 0.384E+02 -.557E+01   0.123E+03 -.448E+02 0.908E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.892E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.282E+01
   -.670E+02 0.126E+03 0.438E+02   0.879E+02 -.134E+03 -.410E+02   -.169E+02 0.624E+01 -.230E+01
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   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.528E+02 -.246E+02   0.170E+02 -.471E+01 0.244E+01
   0.110E+03 -.356E+02 0.433E+01   -.130E+03 0.418E+02 -.795E+01   0.162E+02 -.506E+01 0.293E+01
   0.108E+03 -.394E+02 0.704E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.540E+01 0.265E+01
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   0.104E+03 -.465E+02 0.427E+01   -.124E+03 0.531E+02 -.780E+01   0.161E+02 -.538E+01 0.285E+01
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   0.742E+02 0.456E+02 -.770E+02   -.881E+02 -.521E+02 0.906E+02   0.113E+02 0.531E+01 -.110E+02
   -.303E+02 -.207E+02 -.148E+02   0.306E+02 0.200E+02 0.154E+02   -.130E+00 0.703E+00 -.332E+00
 -----------------------------------------------------------------------------------------------
   0.123E+00 -.173E+01 0.152E+01   -.817E-13 0.313E-12 -.835E-12   0.365E+00 0.110E+01 -.105E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60020      2.71850      4.97791         0.003636      0.023810     -0.005585
      1.60978     -1.00045     11.88397        -0.003310      0.000169      0.003291
      1.85292     10.11573      4.95421         0.018749     -0.013418     -0.000501
     -0.21907      6.48743     11.87345        -0.021320     -0.009741      0.002567
     10.92742      2.64908      4.98871         0.000066      0.000045      0.003336
      8.95002     -0.96746     11.85372         0.003571      0.014495     -0.007055
      9.10337     10.13086      4.98990        -0.012473     -0.008772      0.002873
      7.19774      6.46719     11.84031         0.027701     -0.016633      0.003477
     -0.06583      1.22908      1.91738        -0.002583     -0.004162      0.010665
     -2.03760     -2.43460      8.79685        -0.000204      0.002214      0.000645
     -1.86990      8.70674      1.87694         0.002171     -0.005767      0.000137
     -3.84858      5.08575      8.77914         0.002710     -0.002030     -0.005898
      7.27201      1.22733      1.91892         0.004273      0.000786      0.003453
      5.29540     -2.40777      8.81746         0.002735      0.001769      0.009990
      5.46951      8.73412      1.89211         0.001014     -0.001729     -0.002374
      3.48156      5.02764      8.76663         0.004885     -0.020317     -0.000424
      1.85333     -5.25319     12.34221        -0.004161     -0.002360      0.004518
      2.03421      5.94966      5.47011         0.000693      0.001771      0.000928
      0.05552      2.29430     12.33861         0.001157      0.000030      0.001353
     11.18775     -1.59459      5.45777        -0.001385      0.002484      0.000060
      9.20407     -5.19919     12.34860        -0.000642      0.002120     -0.001536
      9.36214      5.93523      5.46134         0.002489      0.001229      0.000299
      7.38067      2.28251     12.34208        -0.001217     -0.000185      0.002927
     -0.29732      5.45130      1.41796         0.000999     -0.001470     -0.002510
     -2.27949      1.81266      8.29868        -0.000252     -0.000078      0.000787
     -2.12568     12.95800      1.38761        -0.003198     -0.002264     -0.001780
     -4.09174      9.30047      8.30058        -0.000249      0.002585     -0.001397
      7.02042      5.44420      1.42737         0.000416     -0.000569      0.000211
      5.04298      1.78430      8.30331         0.000468      0.000902     -0.004311
      5.22594     12.96448      1.41886        -0.001420      0.001217     -0.000667
      3.23841      9.35946      8.26652         0.004895      0.004791      0.003343
      3.82961      5.40193      1.17081        -0.003459     -0.004909      0.005340
      1.84145      1.76418      8.06234        -0.000878      0.000699     -0.004945
      2.03044     12.90008      1.17056        -0.000369     -0.002651      0.002612
      0.03060      9.28700      8.03841         0.005835      0.003677      0.001436
     11.15864      5.39674      1.16988         0.004679     -0.000703     -0.000262
      9.18531      1.74686      8.06235         0.004518     -0.003389     -0.004339
      9.34581     12.91556      1.16351        -0.005399      0.002768      0.001894
      7.36874      9.24416      8.05988        -0.007249     -0.002528      0.000619
     -0.28715     -1.50806      5.71854         0.003739     -0.002572     -0.005884
     -2.26889     -5.16949     12.56595         0.000135     -0.001208      0.000304
     -2.09573      5.98819      5.70454         0.003707      0.005084     -0.001489
     -4.07424      2.33760     12.58278         0.003259     -0.001363      0.004795
      7.11583     -1.53059      5.71429         0.001719      0.000063      0.002325
      5.03278     -5.17124     12.60192         0.001408     -0.003350      0.001777
      5.22859      5.98512      5.71298         0.001724      0.000849     -0.000267
      3.24877      2.33961     12.58268         0.001409      0.001167      0.000131
      3.77274      2.43060      1.05574        -0.007857     -0.001888      0.007559
      1.74613     -1.22182      8.03025        -0.000307     -0.003755     -0.001074
      1.97543      9.92561      1.07383        -0.000396     -0.002962      0.000760
     -0.01760      6.29874      7.95635         0.009814      0.000880     -0.000171
     11.09659      2.40126      1.08263        -0.002287     -0.003898     -0.000968
      9.16996     -1.23180      7.96630        -0.000214      0.002179      0.003907
      9.30240      9.92687      1.07456        -0.002650      0.000998      0.002398
      7.31464      6.26815      7.95599        -0.004056      0.009498      0.001981
     -0.23113      1.46902      5.80863         0.009891      0.004865     -0.009058
     -2.22360     -2.18757     12.67788         0.001527     -0.003010      0.001581
     -2.05093      8.96683      5.80461         0.004084      0.007937     -0.000754
     -4.02376      5.31511     12.67808         0.000100     -0.002632     -0.000351
      7.08976      1.45166      5.81580         0.002869     -0.000565     -0.002150
      5.09899     -2.19392     12.69109         0.002327     -0.000600     -0.004424
      5.29494      8.96904      5.79827        -0.012491     -0.001464      0.007804
      3.29333      5.31713     12.68324        -0.002604      0.002038      0.001556
      3.62211     -0.19449      2.67147        -0.002612      0.000067      0.000102
      1.63260     -3.85273      9.63494        -0.006921     -0.001603     -0.000643
      1.83226      7.31895      2.74338         0.002048     -0.001261     -0.000458
     -0.15182      3.69281      9.62368         0.003288     -0.000533     -0.000571
     10.95650     -0.20605      2.74608        -0.000508     -0.001722     -0.002198
      8.98282     -3.84364      9.60613        -0.001318      0.006225     -0.001484
      9.15653      7.31527      2.74342         0.008901      0.005611      0.006176
      7.17378      3.65763      9.62528         0.002522     -0.000673     -0.001026
     -0.09191      4.07387      4.13686         0.002344      0.000113     -0.001486
     -2.07536      0.42365     11.01187        -0.001586      0.000606      0.000392
     -1.95489     11.56533      4.10712        -0.008055     -0.003230     -0.009038
     -3.87907      7.92523     11.01291        -0.000714     -0.002363     -0.001940
      7.22661      4.06257      4.14488        -0.005204     -0.004619     -0.003545
      5.24756      0.41330     11.02169        -0.000699      0.000750     -0.002208
      5.48207     11.57358      4.12482        -0.002900      0.000085     -0.000598
      3.40268      7.93166     11.02793        -0.001757      0.000118      0.001416
     -1.79910     -1.97712      5.84280        -0.003457     -0.000176     -0.000783
     -3.79740     -5.62118     12.70145         0.000454      0.002095     -0.002051
     -3.62078      5.54521      5.84230         0.001821      0.004699      0.000061
     -5.60098      1.89650     12.72011        -0.002773      0.000019     -0.002096
      5.59872     -2.02400      5.87242        -0.001713      0.005994      0.004351
      3.51892     -5.63874     12.73191        -0.009407      0.002768      0.007238
      3.69995      5.54753      5.85449        -0.002860      0.000702     -0.001885
      1.72270      1.90039     12.71916        -0.000278     -0.000577      0.000643
      5.35582      5.84080      1.03595         0.006233     -0.001506      0.003602
      3.37498      2.17796      7.92540         0.001037      0.001693     -0.002541
      3.55416     13.34636      1.04547        -0.004825      0.000580     -0.000006
      1.56695      9.70826      7.90897        -0.001885      0.002742      0.009588
     12.68472      5.83925      1.03408        -0.000261      0.003267     -0.003776
     10.70472      2.20696      7.91213        -0.000094     -0.000151      0.001808
     10.86875     13.36666      1.01214         0.002106      0.000110     -0.004988
      8.89173      9.69151      7.92643         0.003404      0.000701     -0.001479
      3.88978      1.36672      2.28529        -0.005424     -0.001464      0.004872
      1.83634     -2.26243      9.26406        -0.001118     -0.001033      0.002296
      2.09939      8.88421      2.31408         0.002457     -0.003879     -0.002568
      0.10191      5.26500      9.20497         0.001750     -0.003631     -0.000637
     11.22408      1.36189      2.31957        -0.001526      0.001368     -0.001289
      9.28051     -2.28526      9.20074         0.007739      0.005945      0.001950
      9.41982      8.88243      2.31337         0.000725     -0.003457     -0.000320
      7.44072      5.22147      9.19168        -0.000324     -0.003015      0.000331
     -0.34676      2.50629      4.56505        -0.002556      0.002572      0.003488
     -2.34250     -1.14234     11.44140         0.002673     -0.001414      0.001409
     -2.18960     10.01527      4.55987         0.007008      0.004177      0.003088
     -4.16034      6.36525     11.44788         0.002867     -0.004013     -0.004786
      6.96477      2.49611      4.57827         0.001970      0.004428     -0.003238
      4.97440     -1.15099     11.45293        -0.001353      0.000241      0.001867
      5.18816     10.01490      4.56042        -0.001373     -0.000275     -0.003251
      3.18108      6.37464     11.43869        -0.006025      0.001488     -0.000953
      5.03601      2.33641      0.10733        -0.003768     -0.007516      0.001538
      3.05248     -1.33742      7.11608        -0.002317     -0.008001      0.000298
      3.23506      9.86120      0.11228         0.001989     -0.000822     -0.004149
      1.25070      6.22322      7.00333        -0.002479      0.002701      0.004306
     12.34702      2.28767      0.10059        -0.002870     -0.004222     -0.003895
     10.41820     -1.32943      6.99598         0.002338      0.004633     -0.002831
     10.56394      9.84494      0.11604         0.003409     -0.001070     -0.002950
      8.56950      6.20041      6.98967         0.003729     -0.000442     -0.003632
     -1.48919      1.54591      6.76902        -0.003936      0.003953      0.007037
     -3.48346     -2.11826     13.64145        -0.002268     -0.003009     -0.000924
     -3.30678      9.04687      6.76594         0.001060      0.007428      0.001597
     -5.28859      5.38503     13.63448         0.003174     -0.000361     -0.003515
      5.82040      1.51145      6.76748         0.000284     -0.002038     -0.001839
      3.84598     -2.12563     13.65877        -0.004207      0.003080      0.002645
      4.02626      9.06418      6.75268         0.007578     -0.002846     -0.006749
      2.03127      5.41534     13.63399        -0.005294     -0.000399     -0.001038
      4.85678     -1.08415      2.12092        -0.004561     -0.001511     -0.003132
      2.87892     -4.67293      8.96986        -0.001958     -0.002869      0.008194
      3.05757      6.44597      2.11914         0.004611     -0.004361      0.004753
      1.08615      2.84050      8.98758         0.002279     -0.003636      0.002697
     12.18296     -1.07391      2.11489         0.002291     -0.001744     -0.000982
     10.19309     -4.74825      9.00946         0.000177      0.000858     -0.004704
     10.38367      6.43936      2.11834         0.000927     -0.003099     -0.001905
      8.40313      2.78052      9.01382        -0.002727      0.009128      0.006439
     -1.32376      4.94082      4.75795         0.000465      0.004905     -0.003878
     -3.30678      1.28956     11.63576         0.001118     -0.005146     -0.001775
     -3.09797     12.48868      4.77238        -0.000916      0.006540     -0.001247
     -5.10182      8.81495     11.62541         0.000298     -0.005329      0.002061
      5.99450      4.93044      4.76971         0.001523     -0.001828     -0.002376
      4.02199      1.29397     11.63610         0.000174      0.002291     -0.003864
      4.28115     12.47704      4.75409        -0.002734     -0.005903      0.001755
      2.20943      8.81302     11.65026        -0.008230      0.003559      0.006769
      3.68940     -0.20581      4.29650        -0.004469     -0.002189      0.000573
      1.73759     -3.92516     11.22651        -0.006111     -0.000723      0.006593
      1.92005      7.27867      4.34293        -0.000545     -0.000825      0.000812
     -0.06131      3.63314     11.22122         0.000654     -0.000530     -0.000205
     11.04511     -0.25974      4.34241        -0.003256      0.000242      0.001135
      9.03412     -3.90879     11.20824        -0.000467      0.001325      0.000113
      9.24520      7.27017      4.34153        -0.000092      0.000584     -0.004000
      7.25168      3.61869     11.22456        -0.000529      0.001304     -0.003176
     -0.17421      4.11594      2.53749         0.000773     -0.000202     -0.001215
     -2.15695      0.47493      9.41395         0.000234     -0.001862      0.001286
     -2.02168     11.63027      2.51909        -0.002983     -0.001867     -0.000874
     -3.95863      7.96506      9.41548        -0.002350      0.000759     -0.002321
      7.13505      4.10736      2.54648         0.002159      0.000108      0.000169
      5.16603      0.45101      9.42228        -0.000475     -0.000980     -0.000572
      5.38168     11.62529      2.52853        -0.005374      0.000429      0.001597
      3.39876      8.03304      9.42926         0.006731      0.007776      0.004929
      3.66939      3.89117      1.75569        -0.000271     -0.004504      0.004505
      1.65334      0.26475      8.67079         0.003142     -0.002265     -0.004905
      1.86017     11.39859      1.76330        -0.000982     -0.000607     -0.001322
     -0.13339      7.78123      8.62640         0.003216      0.000294      0.004053
     11.01368      3.87985      1.74437         0.004510      0.003089     -0.004304
      9.06125      0.23595      8.65249        -0.002694      0.005736      0.001122
      9.19887     11.40716      1.74613        -0.000487     -0.000681     -0.002156
      7.20258      7.73854      8.64913        -0.001089      0.001169     -0.003882
     -0.12133     -0.00699      5.12650        -0.003297      0.003642      0.002324
     -2.12356     -3.66004     11.98517         0.005019     -0.004291      0.000217
     -1.93489      7.49947      5.11924         0.003523      0.006147      0.001641
     -3.90844      3.84536     11.99620         0.000852     -0.000844     -0.001522
      7.20429     -0.02144      5.12633         0.006483     -0.001520     -0.001370
      5.20242     -3.67211     12.00844        -0.002891      0.004168      0.002541
      5.38816      7.49302      5.12600         0.001952     -0.002872     -0.000581
      3.40364      3.85199     11.99471        -0.001046      0.000122     -0.001670
      1.31248      4.54296      4.73288         0.000578      0.002394     -0.000572
     -0.66949      0.88849     11.60515        -0.000047     -0.000768      0.000419
     -0.49707     11.99371      4.68192         0.003583      0.006165     -0.007616
     -2.47035      8.37524     11.61182        -0.000002     -0.001560     -0.002059
      8.63551      4.52823      4.72881         0.004933      0.003146      0.001681
      6.65776      0.87352     11.60861        -0.001310      0.000790     -0.002284
      6.89456     12.02044      4.71619        -0.001919      0.000869      0.001220
      4.84079      8.41220     11.59200        -0.004116      0.000669      0.004939
      2.21185     -0.67514      2.12464        -0.004735     -0.001694     -0.002679
      0.23552     -4.33231      9.03676        -0.001700      0.001764      0.002620
      0.42251      6.85703      2.15674         0.001870     -0.003310     -0.002648
     -1.55477      3.22017      9.03176         0.001962     -0.001040      0.001598
      9.54763     -0.66290      2.15301        -0.000648     -0.000488     -0.001031
      7.56675     -4.28584      9.01419         0.000136      0.011409     -0.005723
      7.74711      6.85071      2.15914        -0.004463     -0.002515     -0.002298
      5.76671      3.19388      9.03161         0.002885     -0.002682     -0.002589
      1.17107      1.76770      6.57787         0.000103      0.005015     -0.000880
     -0.82418     -1.88620     13.44989        -0.001842     -0.004056      0.005521
     -0.64905      9.30944      6.55605         0.005540      0.002783      0.007737
     -2.62956      5.63403     13.45485        -0.002981     -0.004151     -0.004506
      8.48543      1.75490      6.59020         0.000642      0.004405      0.001114
      6.50468     -1.89048     13.45011        -0.001425      0.001166     -0.003279
      6.68506      9.27190      6.58216         0.004184      0.000696     -0.000919
      4.68979      5.64779     13.44236        -0.006280      0.002050     -0.002155
      2.37442      2.11388      0.29084        -0.003957     -0.002486      0.001845
      0.39121     -1.53391      7.19793        -0.001730     -0.001700     -0.000589
      0.57599      9.61800      0.30561        -0.003706     -0.002591     -0.004349
     -1.40899      5.97595      7.18191         0.000422      0.002146     -0.001941
      9.69911      2.09312      0.31262        -0.004228      0.000382      0.003056
      7.77512     -1.54133      7.19626         0.001149      0.002149      0.000876
      7.90274      9.62598      0.30234         0.001137      0.000403     -0.003073
      5.91072      5.96327      7.19251         0.001195     -0.001105     -0.002082
      3.85269     -1.58031      5.49144         0.001207     -0.000062      0.000106
 -----------------------------------------------------------------------------------
    total drift:                                0.001427     -0.008896     -0.001595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19034857 eV

  energy  without entropy=    -2095.16213909  energy(sigma->0) =    -2095.17624383

 d Force = 0.2447986E-03[ 0.204E-03, 0.286E-03]  d Energy = 0.2468865E-03-0.209E-05
 d Force =-0.3932589E-01[-0.397E-01,-0.389E-01]  d Ewald  =-0.3932677E-01 0.885E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9383: real time      2.9503


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.508E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8279
 eigenvalue spectrum of G is  5.2291  0.1190  0.1357


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0916
    FEWALD:  cpu time      0.0127: real time      0.0128
    ORTHCH:  cpu time      0.6977: real time      0.7011
    POTLOK:  cpu time      2.9385: real time      2.9511
    EDDIAG:  cpu time     89.1386: real time     89.7118
    CHARGE:  cpu time      0.2558: real time      0.2570
 writing wavefunctions
     LOOP+:  cpu time   1768.1592: real time   1786.4146


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2431
    SETDIJ:  cpu time      2.6999: real time      2.7145
    TRIAL :  cpu time     85.7858: real time     86.3355
    CORREC:  cpu time     86.7010: real time     87.3351
    CHARGE:  cpu time      0.2589: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.7013: real time    176.9036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2018511E-02  (-0.1809456E-02)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9852993 magnetization       3.5729195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.30478161
  -exchange      EXHF   =      4799.97848805
  -V(xc)+E(xc)   XCENC  =      1967.01004274
  PAW double counting   =    318908.97210452  -318031.45645779
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17836690
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18832951 eV

  energy without entropy =    -2095.16012003  energy(sigma->0) =    -2095.17422477
  exchange ACFDT corr.  =        -0.62006891  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2449
    SETDIJ:  cpu time      2.7000: real time      2.7119
    TRIAL :  cpu time     85.7404: real time     86.2626
    CORREC:  cpu time     86.6971: real time     87.2308
    CHARGE:  cpu time      0.2608: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    175.6537: real time    176.7262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811951E-02  (-0.3517999E-03)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9855154 magnetization       3.5729391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.22009273
  -exchange      EXHF   =      4799.97456696
  -V(xc)+E(xc)   XCENC  =      1967.00808773
  PAW double counting   =    318902.46364090  -318024.94603597
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.26094982
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19014146 eV

  energy without entropy =    -2095.16193198  energy(sigma->0) =    -2095.17603672
  exchange ACFDT corr.  =        -0.62018714  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2464
    SETDIJ:  cpu time      2.6931: real time      2.7060
    TRIAL :  cpu time     85.9630: real time     87.2435
    CORREC:  cpu time     89.6921: real time     90.1895
    CHARGE:  cpu time      0.2628: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time    178.8568: real time    180.6628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3519039E-03  (-0.5404757E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854926 magnetization       3.5729260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.26160848
  -exchange      EXHF   =      4799.97738155
  -V(xc)+E(xc)   XCENC  =      1967.00957436
  PAW double counting   =    318905.29847228  -318027.78276228
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22219226
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19049336 eV

  energy without entropy =    -2095.16228388  energy(sigma->0) =    -2095.17638862
  exchange ACFDT corr.  =        -0.62017658  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2434
    SETDIJ:  cpu time      2.6968: real time      2.7076
    TRIAL :  cpu time     85.7936: real time     86.2571
    CORREC:  cpu time     87.0092: real time     87.5080
    CHARGE:  cpu time      0.2617: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    176.0046: real time    176.9927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5393798E-04  (-0.1322032E-04)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854635 magnetization       3.5729342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.26109877
  -exchange      EXHF   =      4799.97714159
  -V(xc)+E(xc)   XCENC  =      1967.00948097
  PAW double counting   =    318906.04557036  -318028.52949233
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22279060
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19054730 eV

  energy without entropy =    -2095.16233782  energy(sigma->0) =    -2095.17644256
  exchange ACFDT corr.  =        -0.62017841  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2431
    SETDIJ:  cpu time      2.6892: real time      2.7001
    TRIAL :  cpu time     85.6771: real time     86.1698
    CORREC:  cpu time     86.8511: real time     87.3372
    CHARGE:  cpu time      0.2576: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    175.7273: real time    176.7223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1317935E-04  (-0.3265932E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854633 magnetization       3.5729428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.25818064
  -exchange      EXHF   =      4799.97679769
  -V(xc)+E(xc)   XCENC  =      1967.00932854
  PAW double counting   =    318905.49848408  -318027.98246342
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22516820
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19056048 eV

  energy without entropy =    -2095.16235100  energy(sigma->0) =    -2095.17645574
  exchange ACFDT corr.  =        -0.62019067  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2430
    SETDIJ:  cpu time      2.6938: real time      2.7049
    TRIAL :  cpu time     85.8268: real time     86.3000
    CORREC:  cpu time     87.0145: real time     87.5214
    CHARGE:  cpu time      0.2590: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    176.0370: real time    177.0396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3227013E-05  (-0.1131010E-05)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854657 magnetization       3.5729439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.25807756
  -exchange      EXHF   =      4799.97681366
  -V(xc)+E(xc)   XCENC  =      1967.00934217
  PAW double counting   =    318904.81539713  -318027.29949929
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22518128
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19056371 eV

  energy without entropy =    -2095.16235423  energy(sigma->0) =    -2095.17645897
  exchange ACFDT corr.  =        -0.62019991  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2431
    SETDIJ:  cpu time      2.6972: real time      2.7081
    TRIAL :  cpu time     86.1015: real time     86.5886
    CORREC:  cpu time     86.9179: real time     87.4483
    CHARGE:  cpu time      0.2618: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time    176.2313: real time    177.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104693E-05  (-0.4742996E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854638 magnetization       3.5729424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.25868443
  -exchange      EXHF   =      4799.97690538
  -V(xc)+E(xc)   XCENC  =      1967.00938874
  PAW double counting   =    318904.48408944  -318026.96819812
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22470730
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19056481 eV

  energy without entropy =    -2095.16235533  energy(sigma->0) =    -2095.17646007
  exchange ACFDT corr.  =        -0.62020731  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2413: real time      0.2425
    SETDIJ:  cpu time      2.6965: real time      2.7072
    TRIAL :  cpu time     86.4463: real time     86.9093
    CORREC:  cpu time     86.8273: real time     87.3010
    EDDIAG:  cpu time     84.2172: real time     84.6676
    CHARGE:  cpu time      0.2838: real time      0.2856
    --------------------------------------------
      LOOP:  cpu time    260.7133: real time    262.1262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4621133E-06  (-0.2630629E-06)
 number of electron    1124.0000018 magnetization       4.9999988
 augmentation part      141.9854602 magnetization       3.5729416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.95886814
  -Hartree energ DENC   =    -27113.25912950
  -exchange      EXHF   =      4799.97693489
  -V(xc)+E(xc)   XCENC  =      1967.00941358
  PAW double counting   =    318904.49768213  -318026.98175873
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22436728
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19056527 eV

  energy without entropy =    -2095.16235579  energy(sigma->0) =    -2095.17646053
  exchange ACFDT corr.  =        -0.62021448  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9000


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2718       2  -5.0973       3  -5.2812       4  -5.1691       5  -5.1276
       6  -5.1738       7  -5.1370       8  -5.2735       9  -5.2536      10  -5.1530
      11  -5.1699      12  -5.0935      13  -5.1953      14  -5.2137      15  -5.1120
      16  -5.2696      17 -70.7241      18 -70.7494      19 -70.6986      20 -70.7313
      21 -71.2053      22 -70.6923      23 -70.7052      24 -70.7333      25 -70.6904
      26 -70.8864      27 -70.7353      28 -70.7027      29 -70.7388      30 -70.7808
      31 -71.0789      32 -81.9809      33 -82.0293      34 -82.0835      35 -82.0984
      36 -82.0050      37 -81.9662      38 -82.0295      39 -82.0195      40 -82.0979
      41 -82.0824      42 -81.9711      43 -81.9487      44 -82.0691      45 -82.1549
      46 -81.9894      47 -81.9806      48 -82.0596      49 -82.1357      50 -81.9658
      51 -81.9916      52 -82.1424      53 -81.9954      54 -81.9563      55 -81.9606
      56 -81.9809      57 -81.9798      58 -82.0903      59 -82.0102      60 -81.9991
      61 -81.9871      62 -82.0431      63 -82.1282      64 -82.0219      65 -81.6588
      66 -81.6283      67 -81.6196      68 -81.6594      69 -81.8221      70 -81.6070
      71 -81.6193      72 -81.6286      73 -81.5759      74 -82.0632      75 -81.6537
      76 -81.6159      77 -81.6236      78 -81.6643      79 -82.2847      80 -63.4577
      81 -63.6307      82 -63.3759      83 -63.3880      84 -63.8209      85 -63.5196
      86 -63.4322      87 -63.3806      88 -63.3955      89 -63.4472      90 -63.4781
      91 -63.6053      92 -63.4212      93 -63.3765      94 -63.4981      95 -63.4270
      96 -64.5118      97 -64.3307      98 -64.2398      99 -64.2358     100 -64.3127
     101 -64.3612     102 -64.2158     103 -64.2332     104 -64.2427     105 -64.2094
     106 -64.5642     107 -64.2683     108 -64.2394     109 -64.2472     110 -64.2927
     111 -64.6649     112 -63.3817     113 -63.8699     114 -63.2977     115 -63.3448
     116 -63.7219     117 -63.3456     118 -63.2926     119 -63.2953     120 -63.3054
     121 -63.3306     122 -63.3779     123 -63.4088     124 -63.3493     125 -63.3079
     126 -63.4838     127 -63.4083     128 -64.3880     129 -64.2019     130 -64.1217
     131 -64.1481     132 -64.1603     133 -64.2389     134 -64.1226     135 -64.1064
     136 -64.1112     137 -64.0803     138 -64.4355     139 -64.1857     140 -64.1260
     141 -64.1163     142 -64.2082     143 -64.5705     144 -64.2984     145 -63.1038
     146 -63.1136     147 -63.0810     148 -63.1143     149 -63.4527     150 -63.0612
     151 -63.0905     152 -63.1042     153 -63.0437     154 -63.4075     155 -63.1043
     156 -63.0766     157 -63.1011     158 -63.1284     159 -64.1035     160 -64.1812
     161 -64.2629     162 -64.1770     163 -64.1791     164 -64.2236     165 -64.1456
     166 -64.1403     167 -64.1532     168 -64.2004     169 -64.1726     170 -64.1619
     171 -64.1243     172 -64.2142     173 -64.2206     174 -64.1551     175 -64.1981
     176 -63.0998     177 -63.0353     178 -64.3618     179 -63.1227     180 -63.0589
     181 -63.0747     182 -63.1163     183 -64.5880     184 -63.3979     185 -63.1086
     186 -63.0870     187 -63.0559     188 -63.1168     189 -63.3521     190 -63.0497
     191 -63.0952     192 -64.2419     193 -64.2125     194 -64.3104     195 -64.2894
     196 -64.2176     197 -64.2159     198 -64.2614     199 -64.3114     200 -64.3032
     201 -64.3767     202 -64.1904     203 -64.2003     204 -64.3738     205 -64.2829
     206 -64.1928     207 -64.2085     208 -42.7073



 E-fermi :  -1.2616     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2383313566

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8185      1.00000
      2     -23.7532      1.00000
      3     -23.7167      1.00000
      4     -23.6953      1.00000
      5     -23.5951      1.00000
      6     -23.5857      1.00000
      7     -23.5539      1.00000
      8     -23.5494      1.00000
      9     -23.4683      1.00000
     10     -23.3767      1.00000
     11     -23.3373      1.00000
     12     -23.2865      1.00000
     13     -23.2723      1.00000
     14     -23.2548      1.00000
     15     -23.2449      1.00000
     16     -23.2241      1.00000
     17     -23.0496      1.00000
     18     -23.0288      1.00000
     19     -23.0146      1.00000
     20     -22.9962      1.00000
     21     -22.9906      1.00000
     22     -22.9822      1.00000
     23     -22.9629      1.00000
     24     -22.9568      1.00000
     25     -22.9520      1.00000
     26     -22.9449      1.00000
     27     -22.9296      1.00000
     28     -22.9255      1.00000
     29     -22.7026      1.00000
     30     -22.6206      1.00000
     31     -22.5768      1.00000
     32     -22.5479      1.00000
     33     -22.4491      1.00000
     34     -22.3998      1.00000
     35     -22.3703      1.00000
     36     -22.3444      1.00000
     37     -22.3384      1.00000
     38     -22.3372      1.00000
     39     -22.3162      1.00000
     40     -22.3105      1.00000
     41     -22.2971      1.00000
     42     -22.2886      1.00000
     43     -22.2738      1.00000
     44     -22.2595      1.00000
     45     -22.1405      1.00000
     46     -21.9760      1.00000
     47     -21.9404      1.00000
     48     -21.9050      1.00000
     49     -21.8624      1.00000
     50     -21.8558      1.00000
     51     -21.8552      1.00000
     52     -21.8329      1.00000
     53     -21.8214      1.00000
     54     -21.8178      1.00000
     55     -21.8161      1.00000
     56     -21.8145      1.00000
     57     -21.8084      1.00000
     58     -21.7981      1.00000
     59     -21.7954      1.00000
     60     -21.7895      1.00000
     61     -21.7875      1.00000
     62     -21.7757      1.00000
     63     -21.7622      1.00000
     64     -21.7550      1.00000
     65     -21.7471      1.00000
     66     -21.7435      1.00000
     67     -21.7358      1.00000
     68     -21.5993      1.00000
     69     -21.5818      1.00000
     70     -21.5202      1.00000
     71     -21.4947      1.00000
     72     -21.4803      1.00000
     73     -21.4492      1.00000
     74     -21.4364      1.00000
     75     -21.4107      1.00000
     76     -21.4033      1.00000
     77     -21.3836      1.00000
     78     -21.3728      1.00000
     79     -21.3628      1.00000
     80     -21.3556      1.00000
     81     -21.3237      1.00000
     82     -21.3184      1.00000
     83     -21.2859      1.00000
     84     -21.2850      1.00000
     85     -21.2787      1.00000
     86     -21.2643      1.00000
     87     -21.2377      1.00000
     88     -21.1535      1.00000
     89     -21.1435      1.00000
     90     -21.0870      1.00000
     91     -21.0799      1.00000
     92     -21.0685      1.00000
     93     -21.0487      1.00000
     94     -21.0449      1.00000
     95     -21.0293      1.00000
     96     -21.0113      1.00000
     97     -21.0001      1.00000
     98     -20.9873      1.00000
     99     -20.9815      1.00000
    100     -20.9741      1.00000
    101     -20.9698      1.00000
    102     -20.9612      1.00000
    103     -20.9545      1.00000
    104     -20.9520      1.00000
    105     -20.9318      1.00000
    106     -20.9137      1.00000
    107     -20.9115      1.00000
    108     -20.9045      1.00000
    109     -20.8940      1.00000
    110     -20.8856      1.00000
    111     -20.8785      1.00000
    112     -20.8763      1.00000
    113     -20.8705      1.00000
    114     -20.8685      1.00000
    115     -20.8325      1.00000
    116     -20.8196      1.00000
    117     -20.7323      1.00000
    118     -20.7268      1.00000
    119     -20.6944      1.00000
    120     -20.6824      1.00000
    121     -20.6531      1.00000
    122     -20.6468      1.00000
    123     -20.5437      1.00000
    124     -20.5421      1.00000
    125     -20.5199      1.00000
    126     -20.5112      1.00000
    127     -20.4808      1.00000
    128     -20.4724      1.00000
    129     -13.5587      1.00000
    130     -13.5553      1.00000
    131     -13.5498      1.00000
    132     -13.5418      1.00000
    133     -13.5316      1.00000
    134     -13.5308      1.00000
    135     -13.5230      1.00000
    136     -13.5198      1.00000
    137     -13.5127      1.00000
    138     -13.5009      1.00000
    139     -13.4989      1.00000
    140     -13.4941      1.00000
    141     -13.4873      1.00000
    142     -13.4844      1.00000
    143     -13.4777      1.00000
    144     -13.4755      1.00000
    145     -13.4677      1.00000
    146     -13.4578      1.00000
    147     -13.4566      1.00000
    148     -13.4535      1.00000
    149     -13.4503      1.00000
    150     -13.4479      1.00000
    151     -13.4353      1.00000
    152     -13.4289      1.00000
    153     -13.4259      1.00000
    154     -13.4255      1.00000
    155     -13.4225      1.00000
    156     -13.4174      1.00000
    157     -13.4083      1.00000
    158     -13.4055      1.00000
    159     -13.3961      1.00000
    160     -13.3929      1.00000
    161     -13.3898      1.00000
    162     -13.3849      1.00000
    163     -13.3824      1.00000
    164     -13.3783      1.00000
    165     -13.3736      1.00000
    166     -13.3733      1.00000
    167     -13.3722      1.00000
    168     -13.3687      1.00000
    169     -13.3559      1.00000
    170     -13.3517      1.00000
    171     -13.3472      1.00000
    172     -13.3377      1.00000
    173     -13.3320      1.00000
    174     -13.3180      1.00000
    175     -13.3030      1.00000
    176     -13.2976      1.00000
    177     -11.5765      1.00000
    178     -11.4702      1.00000
    179     -11.3957      1.00000
    180     -11.3701      1.00000
    181     -10.9641      1.00000
    182     -10.9550      1.00000
    183     -10.8619      1.00000
    184     -10.8393      1.00000
    185     -10.8212      1.00000
    186     -10.8048      1.00000
    187     -10.7503      1.00000
    188     -10.7182      1.00000
    189     -10.6776      1.00000
    190     -10.6047      1.00000
    191     -10.5689      1.00000
    192     -10.5216      1.00000
    193     -10.2151      1.00000
    194     -10.1574      1.00000
    195     -10.1258      1.00000
    196     -10.0991      1.00000
    197     -10.0409      1.00000
    198     -10.0020      1.00000
    199      -9.9667      1.00000
    200      -9.9631      1.00000
    201      -9.9322      1.00000
    202      -9.8327      1.00000
    203      -9.8043      1.00000
    204      -9.7729      1.00000
    205      -9.5482      1.00000
    206      -9.4774      1.00000
    207      -9.3146      1.00000
    208      -9.2653      1.00000
    209      -9.0658      1.00000
    210      -9.0421      1.00000
    211      -9.0257      1.00000
    212      -8.9346      1.00000
    213      -8.8916      1.00000
    214      -8.8445      1.00000
    215      -8.8344      1.00000
    216      -8.8079      1.00000
    217      -8.8066      1.00000
    218      -8.7813      1.00000
    219      -8.7600      1.00000
    220      -8.7442      1.00000
    221      -8.6408      1.00000
    222      -8.5757      1.00000
    223      -8.4733      1.00000
    224      -8.4025      1.00000
    225      -8.3554      1.00000
    226      -8.1993      1.00000
    227      -8.1866      1.00000
    228      -8.1444      1.00000
    229      -8.0600      1.00000
    230      -8.0380      1.00000
    231      -7.9920      1.00000
    232      -7.9837      1.00000
    233      -7.9715      1.00000
    234      -7.9470      1.00000
    235      -7.9118      1.00000
    236      -7.9000      1.00000
    237      -7.8891      1.00000
    238      -7.8612      1.00000
    239      -7.8383      1.00000
    240      -7.8196      1.00000
    241      -7.8053      1.00000
    242      -7.7853      1.00000
    243      -7.7719      1.00000
    244      -7.7160      1.00000
    245      -7.7137      1.00000
    246      -7.6904      1.00000
    247      -7.6637      1.00000
    248      -7.6381      1.00000
    249      -7.5908      1.00000
    250      -7.5543      1.00000
    251      -7.5386      1.00000
    252      -7.5257      1.00000
    253      -7.5159      1.00000
    254      -7.4691      1.00000
    255      -7.4462      1.00000
    256      -7.4042      1.00000
    257      -7.3980      1.00000
    258      -7.3920      1.00000
    259      -7.3414      1.00000
    260      -7.3328      1.00000
    261      -7.2828      1.00000
    262      -7.2025      1.00000
    263      -6.8896      1.00000
    264      -6.8550      1.00000
    265      -6.8352      1.00000
    266      -6.8010      1.00000
    267      -6.7747      1.00000
    268      -6.7708      1.00000
    269      -6.7430      1.00000
    270      -6.7361      1.00000
    271      -6.7012      1.00000
    272      -6.6952      1.00000
    273      -6.6762      1.00000
    274      -6.6533      1.00000
    275      -6.6401      1.00000
    276      -6.5977      1.00000
    277      -6.5957      1.00000
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    279      -6.5494      1.00000
    280      -6.5433      1.00000
    281      -6.5172      1.00000
    282      -6.4836      1.00000
    283      -6.4649      1.00000
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    286      -6.3978      1.00000
    287      -6.3868      1.00000
    288      -6.3690      1.00000
    289      -6.3593      1.00000
    290      -6.3138      1.00000
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    293      -6.2479      1.00000
    294      -6.2216      1.00000
    295      -6.2041      1.00000
    296      -6.1851      1.00000
    297      -6.1808      1.00000
    298      -6.1683      1.00000
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    300      -6.1263      1.00000
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    307      -5.9939      1.00000
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    480      -3.0664      1.00000
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    730      11.7476      0.00000
    731      11.8066      0.00000
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    733      11.8375      0.00000
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    736      11.8539      0.00000
    737      11.8659      0.00000
    738      11.8733      0.00000
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    750      12.0396      0.00000
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    767      12.2886      0.00000
    768      12.3709      0.00000
 Fermi energy:        -1.2615711370

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7834      1.00000
      2     -23.7500      1.00000
      3     -23.7182      1.00000
      4     -23.6898      1.00000
      5     -23.5885      1.00000
      6     -23.5841      1.00000
      7     -23.5537      1.00000
      8     -23.5453      1.00000
      9     -23.4174      1.00000
     10     -23.3850      1.00000
     11     -23.3420      1.00000
     12     -23.2834      1.00000
     13     -23.2654      1.00000
     14     -23.2510      1.00000
     15     -23.2412      1.00000
     16     -23.2202      1.00000
     17     -23.0404      1.00000
     18     -23.0217      1.00000
     19     -23.0075      1.00000
     20     -22.9992      1.00000
     21     -22.9925      1.00000
     22     -22.9775      1.00000
     23     -22.9587      1.00000
     24     -22.9544      1.00000
     25     -22.9494      1.00000
     26     -22.9413      1.00000
     27     -22.9268      1.00000
     28     -22.9204      1.00000
     29     -22.6382      1.00000
     30     -22.6159      1.00000
     31     -22.5773      1.00000
     32     -22.5426      1.00000
     33     -22.4315      1.00000
     34     -22.3840      1.00000
     35     -22.3611      1.00000
     36     -22.3412      1.00000
     37     -22.3336      1.00000
     38     -22.3323      1.00000
     39     -22.3122      1.00000
     40     -22.3086      1.00000
     41     -22.2990      1.00000
     42     -22.2866      1.00000
     43     -22.2735      1.00000
     44     -22.2507      1.00000
     45     -21.9673      1.00000
     46     -21.9474      1.00000
     47     -21.9113      1.00000
     48     -21.8636      1.00000
     49     -21.8619      1.00000
     50     -21.8507      1.00000
     51     -21.8392      1.00000
     52     -21.8215      1.00000
     53     -21.8187      1.00000
     54     -21.8163      1.00000
     55     -21.8141      1.00000
     56     -21.8088      1.00000
     57     -21.7977      1.00000
     58     -21.7954      1.00000
     59     -21.7892      1.00000
     60     -21.7874      1.00000
     61     -21.7750      1.00000
     62     -21.7579      1.00000
     63     -21.7471      1.00000
     64     -21.7434      1.00000
     65     -21.7370      1.00000
     66     -21.7358      1.00000
     67     -21.6100      1.00000
     68     -21.5744      1.00000
     69     -21.5403      1.00000
     70     -21.4899      1.00000
     71     -21.4684      1.00000
     72     -21.4458      1.00000
     73     -21.4248      1.00000
     74     -21.4111      1.00000
     75     -21.3816      1.00000
     76     -21.3696      1.00000
     77     -21.3642      1.00000
     78     -21.3263      1.00000
     79     -21.3217      1.00000
     80     -21.2858      1.00000
     81     -21.2830      1.00000
     82     -21.2719      1.00000
     83     -21.2483      1.00000
     84     -21.2258      1.00000
     85     -21.1687      1.00000
     86     -21.1640      1.00000
     87     -21.1427      1.00000
     88     -21.1253      1.00000
     89     -21.0974      1.00000
     90     -21.0768      1.00000
     91     -21.0676      1.00000
     92     -21.0622      1.00000
     93     -21.0445      1.00000
     94     -21.0428      1.00000
     95     -21.0105      1.00000
     96     -21.0001      1.00000
     97     -20.9972      1.00000
     98     -20.9816      1.00000
     99     -20.9758      1.00000
    100     -20.9725      1.00000
    101     -20.9695      1.00000
    102     -20.9597      1.00000
    103     -20.9517      1.00000
    104     -20.9453      1.00000
    105     -20.9159      1.00000
    106     -20.9133      1.00000
    107     -20.9111      1.00000
    108     -20.8969      1.00000
    109     -20.8923      1.00000
    110     -20.8815      1.00000
    111     -20.8764      1.00000
    112     -20.8704      1.00000
    113     -20.8684      1.00000
    114     -20.8326      1.00000
    115     -20.8321      1.00000
    116     -20.8195      1.00000
    117     -20.7319      1.00000
    118     -20.7268      1.00000
    119     -20.6935      1.00000
    120     -20.6825      1.00000
    121     -20.6531      1.00000
    122     -20.6468      1.00000
    123     -20.5435      1.00000
    124     -20.5420      1.00000
    125     -20.5190      1.00000
    126     -20.5113      1.00000
    127     -20.4808      1.00000
    128     -20.4725      1.00000
    129     -13.5591      1.00000
    130     -13.5555      1.00000
    131     -13.5498      1.00000
    132     -13.5419      1.00000
    133     -13.5318      1.00000
    134     -13.5309      1.00000
    135     -13.5231      1.00000
    136     -13.5199      1.00000
    137     -13.5126      1.00000
    138     -13.5009      1.00000
    139     -13.4989      1.00000
    140     -13.4939      1.00000
    141     -13.4875      1.00000
    142     -13.4847      1.00000
    143     -13.4777      1.00000
    144     -13.4757      1.00000
    145     -13.4671      1.00000
    146     -13.4579      1.00000
    147     -13.4566      1.00000
    148     -13.4535      1.00000
    149     -13.4503      1.00000
    150     -13.4479      1.00000
    151     -13.4353      1.00000
    152     -13.4289      1.00000
    153     -13.4259      1.00000
    154     -13.4255      1.00000
    155     -13.4221      1.00000
    156     -13.4174      1.00000
    157     -13.4082      1.00000
    158     -13.4055      1.00000
    159     -13.3961      1.00000
    160     -13.3929      1.00000
    161     -13.3898      1.00000
    162     -13.3847      1.00000
    163     -13.3824      1.00000
    164     -13.3783      1.00000
    165     -13.3736      1.00000
    166     -13.3733      1.00000
    167     -13.3722      1.00000
    168     -13.3687      1.00000
    169     -13.3559      1.00000
    170     -13.3516      1.00000
    171     -13.3472      1.00000
    172     -13.3376      1.00000
    173     -13.3320      1.00000
    174     -13.3180      1.00000
    175     -13.3030      1.00000
    176     -13.2976      1.00000
    177     -11.5698      1.00000
    178     -11.4576      1.00000
    179     -11.3791      1.00000
    180     -11.3419      1.00000
    181     -10.9577      1.00000
    182     -10.9413      1.00000
    183     -10.8298      1.00000
    184     -10.8165      1.00000
    185     -10.8096      1.00000
    186     -10.7730      1.00000
    187     -10.7124      1.00000
    188     -10.6994      1.00000
    189     -10.6560      1.00000
    190     -10.5917      1.00000
    191     -10.5489      1.00000
    192     -10.4918      1.00000
    193     -10.1673      1.00000
    194     -10.1215      1.00000
    195     -10.0962      1.00000
    196     -10.0553      1.00000
    197     -10.0338      1.00000
    198      -9.9954      1.00000
    199      -9.9511      1.00000
    200      -9.9070      1.00000
    201      -9.8360      1.00000
    202      -9.8137      1.00000
    203      -9.7729      1.00000
    204      -9.7670      1.00000
    205      -9.2576      1.00000
    206      -9.0579      1.00000
    207      -8.9901      1.00000
    208      -8.9585      1.00000
    209      -8.9161      1.00000
    210      -8.8865      1.00000
    211      -8.8281      1.00000
    212      -8.8221      1.00000
    213      -8.7952      1.00000
    214      -8.7819      1.00000
    215      -8.7637      1.00000
    216      -8.6654      1.00000
    217      -8.6171      1.00000
    218      -8.4770      1.00000
    219      -8.4168      1.00000
    220      -8.3730      1.00000
    221      -8.2188      1.00000
    222      -8.1887      1.00000
    223      -8.1332      1.00000
    224      -8.0788      1.00000
    225      -8.0384      1.00000
    226      -8.0072      1.00000
    227      -7.9870      1.00000
    228      -7.9693      1.00000
    229      -7.9627      1.00000
    230      -7.9119      1.00000
    231      -7.9028      1.00000
    232      -7.8874      1.00000
    233      -7.8586      1.00000
    234      -7.8381      1.00000
    235      -7.8203      1.00000
    236      -7.8101      1.00000
    237      -7.7852      1.00000
    238      -7.7752      1.00000
    239      -7.7209      1.00000
    240      -7.7123      1.00000
    241      -7.6920      1.00000
    242      -7.6850      1.00000
    243      -7.6316      1.00000
    244      -7.5885      1.00000
    245      -7.5581      1.00000
    246      -7.5484      1.00000
    247      -7.5260      1.00000
    248      -7.4987      1.00000
    249      -7.4729      1.00000
    250      -7.4556      1.00000
    251      -7.4043      1.00000
    252      -7.3988      1.00000
    253      -7.3603      1.00000
    254      -7.3519      1.00000
    255      -7.3238      1.00000
    256      -7.2669      1.00000
    257      -7.1229      1.00000
    258      -7.0029      1.00000
    259      -6.8722      1.00000
    260      -6.8458      1.00000
    261      -6.8029      1.00000
    262      -6.7893      1.00000
    263      -6.7789      1.00000
    264      -6.7677      1.00000
    265      -6.7581      1.00000
    266      -6.7395      1.00000
    267      -6.7195      1.00000
    268      -6.6966      1.00000
    269      -6.6793      1.00000
    270      -6.6623      1.00000
    271      -6.6508      1.00000
    272      -6.6217      1.00000
    273      -6.5918      1.00000
    274      -6.5796      1.00000
    275      -6.5511      1.00000
    276      -6.5443      1.00000
    277      -6.5423      1.00000
    278      -6.5043      1.00000
    279      -6.4891      1.00000
    280      -6.4675      1.00000
    281      -6.4450      1.00000
    282      -6.4219      1.00000
    283      -6.3978      1.00000
    284      -6.3887      1.00000
    285      -6.3727      1.00000
    286      -6.3648      1.00000
    287      -6.3573      1.00000
    288      -6.2982      1.00000
    289      -6.2774      1.00000
    290      -6.2491      1.00000
    291      -6.2298      1.00000
    292      -6.2176      1.00000
    293      -6.1988      1.00000
    294      -6.1643      1.00000
    295      -6.1485      1.00000
    296      -6.1418      1.00000
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    768      12.3803      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.001
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.001  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.754   0.049  -0.147  -0.766  -0.055   0.135  -0.025   0.001   0.012  -0.009   0.028  -0.005   0.007
  0.049   2.585  -0.011  -0.055  -0.608   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.005
 -0.147  -0.011   2.518   0.135   0.008  -0.545   0.043  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.766  -0.055   0.135   0.788   0.062  -0.122   0.029   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.608   0.008   0.062   0.643  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.025  -0.073   0.043   0.029   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.005   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.779   6.957
--------------------------------------------------
tot        238.817 628.521   6.280 873.618



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    154.0370: real time    154.9434
    FORNL :  cpu time      0.6750: real time      0.6787
    STRESS:  cpu time      2.0814: real time      2.0935
    FORCOR:  cpu time      0.2115: real time      0.2125
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.73179-13339.44534-14529.44344   331.24958  -222.92924   894.44657
  Hartree  8697.72699  9746.62945  8668.90263   207.93994  -170.31435   710.26988
  E(xc)   -3261.09046 -3257.01935 -3259.95182    -0.99659    -0.05712     0.28474
  Local  -10023.38959-12227.17161 -9959.36299  -534.42737   397.83201 -1601.07567
  n-local  -530.36865  -581.80516  -550.37419    13.04211     0.05242    -3.26418
  augment   651.95522   657.58685   653.56733    -3.82888     0.21752    -0.84230
  Kinetic 19621.54387 19629.81973 19621.25494   -10.62800     7.45794    -1.50069
  Fock    -3082.95335 -3078.51986 -3082.26167     0.35865    -1.33533     0.93536
  -------------------------------------------------------------------------------------
  Total     -49.08738   -52.70490   -40.44883     2.70945    10.92386    -0.74627
  in kB     -25.94959   -27.86196   -21.38290     1.43232     5.77480    -0.39451
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.346E+01 -.111E+02 0.316E+02   -.382E+01 0.114E+02 -.310E+02   0.276E+00 -.204E+00 -.442E+00
   0.234E+01 -.581E+01 0.205E+02   -.270E+01 0.557E+01 -.200E+02   0.261E+00 0.184E+00 -.372E+00
   -.456E+00 0.808E+01 0.281E+02   0.506E+00 -.885E+01 -.277E+02   -.232E-01 0.558E+00 -.280E+00
   -.264E+01 -.107E+02 0.310E+02   0.216E+01 0.102E+02 -.305E+02   0.336E+00 0.328E+00 -.395E+00
   0.429E+01 -.675E+01 0.314E+02   -.458E+01 0.654E+01 -.308E+02   0.208E+00 0.161E+00 -.456E+00
   0.515E+01 0.292E+01 0.239E+02   -.545E+01 -.287E+01 -.234E+02   0.222E+00 -.246E-01 -.394E+00
   0.187E+01 -.545E+01 0.285E+02   -.238E+01 0.506E+01 -.280E+02   0.366E+00 0.282E+00 -.385E+00
   0.170E+02 -.160E+02 0.263E+02   -.168E+02 0.152E+02 -.258E+02   -.977E-01 0.564E+00 -.344E+00
   0.104E+00 0.193E+01 -.193E+02   0.136E+00 -.162E+01 0.190E+02   -.178E+00 -.237E+00 0.255E+00
   -.902E+00 0.863E+01 -.276E+02   0.116E+01 -.832E+01 0.271E+02   -.193E+00 -.231E+00 0.340E+00
   -.294E+01 0.690E+01 -.283E+02   0.324E+01 -.686E+01 0.277E+02   -.219E+00 -.380E-01 0.513E+00
   -.364E+01 0.488E+01 -.258E+02   0.396E+01 -.463E+01 0.252E+02   -.234E+00 -.185E+00 0.404E+00
   -.707E+01 0.251E+01 -.224E+02   0.744E+01 -.216E+01 0.219E+02   -.274E+00 -.261E+00 0.340E+00
   -.152E+02 0.156E+02 -.482E+02   0.154E+02 -.151E+02 0.478E+02   -.163E+00 -.333E+00 0.268E+00
   -.411E+01 0.752E+01 -.266E+02   0.445E+01 -.726E+01 0.260E+02   -.253E+00 -.192E+00 0.412E+00
   -.285E+01 -.110E+02 -.334E+02   0.325E+01 0.107E+02 0.327E+02   -.288E+00 0.212E+00 0.525E+00
   -.134E+02 -.489E+01 -.568E+01   0.126E+02 0.453E+01 0.482E+01   0.892E+00 0.393E+00 0.894E+00
   -.112E+02 -.776E+01 -.676E+01   0.105E+02 0.707E+01 0.590E+01   0.761E+00 0.751E+00 0.893E+00
   -.122E+02 -.722E+01 -.601E+01   0.114E+02 0.648E+01 0.523E+01   0.792E+00 0.804E+00 0.812E+00
   -.113E+02 -.763E+01 -.465E+01   0.107E+02 0.699E+01 0.397E+01   0.552E+00 0.696E+00 0.706E+00
   -.119E+02 -.573E+01 -.642E+01   0.118E+02 0.618E+01 0.613E+01   0.410E-01 -.458E+00 0.291E+00
   -.121E+02 -.612E+01 -.519E+01   0.114E+02 0.548E+01 0.441E+01   0.786E+00 0.693E+00 0.820E+00
   -.114E+02 -.676E+01 -.569E+01   0.106E+02 0.613E+01 0.498E+01   0.799E+00 0.690E+00 0.732E+00
   0.127E+02 0.815E+01 0.645E+01   -.119E+02 -.749E+01 -.563E+01   -.794E+00 -.720E+00 -.847E+00
   0.129E+02 0.540E+01 0.560E+01   -.121E+02 -.480E+01 -.482E+01   -.802E+00 -.656E+00 -.810E+00
   0.147E+02 0.718E+01 0.907E+01   -.141E+02 -.648E+01 -.875E+01   -.565E+00 -.763E+00 -.322E+00
   0.130E+02 0.863E+01 0.559E+01   -.123E+02 -.797E+01 -.472E+01   -.768E+00 -.723E+00 -.903E+00
   0.116E+02 0.703E+01 0.493E+01   -.108E+02 -.634E+01 -.418E+01   -.851E+00 -.755E+00 -.772E+00
   0.959E+01 0.232E+01 0.264E+01   -.882E+01 -.169E+01 -.182E+01   -.812E+00 -.683E+00 -.859E+00
   0.117E+02 0.696E+01 0.719E+01   -.108E+02 -.629E+01 -.637E+01   -.883E+00 -.732E+00 -.855E+00
   0.124E+02 0.118E+02 0.151E+01   -.117E+02 -.103E+02 -.161E+01   -.771E+00 -.163E+01 0.116E+00
   -.188E+02 -.127E+02 -.176E+02   0.210E+02 0.131E+02 0.171E+02   -.215E+01 -.399E+00 0.499E+00
   -.155E+02 -.171E+02 -.214E+02   0.176E+02 0.177E+02 0.208E+02   -.212E+01 -.564E+00 0.626E+00
   -.226E+02 -.116E+02 -.120E+02   0.250E+02 0.115E+02 0.113E+02   -.235E+01 0.141E+00 0.721E+00
   -.191E+02 -.582E+01 -.225E+02   0.210E+02 0.582E+01 0.221E+02   -.186E+01 -.227E-02 0.438E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.212E+01 -.497E+00 0.700E+00
   -.193E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.166E+02   -.218E+01 -.391E+00 0.451E+00
   -.169E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.208E+01 -.271E+00 0.391E+00
   -.187E+02 -.105E+02 -.190E+02   0.210E+02 0.106E+02 0.184E+02   -.226E+01 -.142E+00 0.602E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.114E+02 -.174E+02   0.280E+01 -.321E-02 -.596E+00
   0.212E+02 0.117E+02 0.182E+02   -.228E+02 -.118E+02 -.177E+02   0.163E+01 0.113E+00 -.475E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.216E+01 0.433E+00 -.584E+00
   0.187E+02 0.122E+02 0.179E+02   -.208E+02 -.126E+02 -.175E+02   0.201E+01 0.392E+00 -.441E+00
   -.172E+00 0.100E+02 0.190E+02   -.146E+01 -.104E+02 -.183E+02   0.161E+01 0.408E+00 -.740E+00
   0.185E+02 0.118E+02 0.179E+02   -.212E+02 -.115E+02 -.170E+02   0.262E+01 -.219E+00 -.923E+00
   0.179E+02 0.102E+02 0.179E+02   -.199E+02 -.106E+02 -.173E+02   0.201E+01 0.317E+00 -.612E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.163E+02   0.219E+01 0.562E+00 -.646E+00
   -.701E+01 0.593E+01 -.234E+02   0.951E+01 -.547E+01 0.205E+02   -.246E+01 -.461E+00 0.287E+01
   0.575E+01 0.527E+01 -.385E+02   -.370E+01 -.535E+01 0.367E+02   -.202E+01 0.841E-01 0.176E+01
   -.965E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.199E+02   -.228E+01 -.878E-01 0.262E+01
   -.917E+01 0.867E+01 -.269E+02   0.114E+02 -.871E+01 0.243E+02   -.222E+01 0.406E-01 0.261E+01
   -.964E+01 0.663E+01 -.251E+02   0.113E+02 -.650E+01 0.232E+02   -.166E+01 -.130E+00 0.189E+01
   -.128E+02 0.753E+01 -.286E+02   0.149E+02 -.728E+01 0.257E+02   -.210E+01 -.248E+00 0.288E+01
   -.659E+01 0.103E+02 -.253E+02   0.897E+01 -.102E+02 0.226E+02   -.235E+01 -.948E-01 0.267E+01
   -.763E+01 0.957E+01 -.251E+02   0.100E+02 -.944E+01 0.225E+02   -.232E+01 -.143E+00 0.257E+01
   0.129E+02 -.140E+02 0.261E+02   -.154E+02 0.139E+02 -.234E+02   0.240E+01 0.511E-01 -.258E+01
   0.911E+01 -.901E+01 0.235E+02   -.114E+02 0.901E+01 -.210E+02   0.229E+01 0.240E-02 -.247E+01
   0.989E+01 -.362E+01 0.256E+02   -.124E+02 0.286E+01 -.225E+02   0.245E+01 0.755E+00 -.303E+01
   0.613E+01 -.928E+01 0.270E+02   -.855E+01 0.893E+01 -.247E+02   0.240E+01 0.352E+00 -.224E+01
   0.197E+01 -.166E+02 0.247E+02   -.426E+01 0.165E+02 -.221E+02   0.226E+01 0.690E-01 -.253E+01
   0.709E+01 -.873E+01 0.232E+02   -.947E+01 0.878E+01 -.204E+02   0.234E+01 -.488E-01 -.272E+01
   0.651E+01 -.661E+01 0.249E+02   -.851E+01 0.637E+01 -.226E+02   0.197E+01 0.232E+00 -.231E+01
   0.781E+01 -.103E+02 0.280E+02   -.101E+02 0.949E+01 -.246E+02   0.223E+01 0.842E+00 -.335E+01
   0.197E+01 -.246E+02 0.565E+01   -.526E+01 0.231E+02 -.560E+01   0.323E+01 0.152E+01 -.619E-01
   0.542E+00 -.994E+01 -.158E+02   -.400E+01 0.800E+01 0.181E+02   0.341E+01 0.191E+01 -.224E+01
   0.894E+00 -.136E+02 -.112E+02   -.410E+01 0.117E+02 0.131E+02   0.315E+01 0.184E+01 -.180E+01
   0.131E+01 -.180E+02 -.131E+02   -.466E+01 0.159E+02 0.151E+02   0.330E+01 0.199E+01 -.192E+01
   0.352E+00 -.186E+02 -.117E+02   -.358E+01 0.166E+02 0.137E+02   0.317E+01 0.203E+01 -.198E+01
   0.136E+00 -.158E+02 -.146E+02   -.307E+01 0.140E+02 0.161E+02   0.289E+01 0.172E+01 -.145E+01
   0.439E+00 -.149E+02 -.112E+02   -.383E+01 0.130E+02 0.133E+02   0.334E+01 0.189E+01 -.204E+01
   0.107E+01 -.176E+02 -.121E+02   -.423E+01 0.157E+02 0.141E+02   0.311E+01 0.186E+01 -.191E+01
   0.101E+01 0.148E+02 0.140E+02   0.215E+01 -.129E+02 -.159E+02   -.310E+01 -.187E+01 0.182E+01
   -.102E+01 0.162E+02 0.113E+02   0.424E+01 -.141E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.137E+02 0.276E+02 0.212E+02   -.122E+02 -.264E+02 -.239E+02   -.141E+01 -.121E+01 0.269E+01
   -.857E+00 0.157E+02 0.127E+02   0.418E+01 -.139E+02 -.148E+02   -.326E+01 -.172E+01 0.203E+01
   -.291E+01 0.144E+02 0.133E+02   0.625E+01 -.124E+02 -.153E+02   -.328E+01 -.193E+01 0.196E+01
   -.181E+01 0.152E+02 0.759E+01   0.508E+01 -.133E+02 -.955E+01   -.323E+01 -.190E+01 0.192E+01
   -.460E+01 0.201E+02 0.152E+02   0.784E+01 -.181E+02 -.171E+02   -.319E+01 -.202E+01 0.187E+01
   0.505E+00 0.192E+02 0.128E+02   0.992E+00 -.178E+02 -.145E+02   -.149E+01 -.145E+01 0.168E+01
   0.679E+02 0.674E+02 -.186E+02   -.809E+02 -.810E+02 0.252E+02   0.105E+02 0.111E+02 -.533E+01
   0.670E+02 0.672E+02 -.203E+02   -.782E+02 -.808E+02 0.268E+02   0.912E+01 0.111E+02 -.529E+01
   0.646E+02 0.659E+02 -.191E+02   -.774E+02 -.788E+02 0.257E+02   0.103E+02 0.104E+02 -.539E+01
   0.644E+02 0.645E+02 -.200E+02   -.770E+02 -.771E+02 0.265E+02   0.102E+02 0.103E+02 -.533E+01
   -.292E+02 0.946E+02 -.390E+02   0.159E+02 -.108E+03 0.457E+02   0.109E+02 0.112E+02 -.540E+01
   0.618E+02 0.666E+02 -.197E+02   -.748E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.538E+01
   0.638E+02 0.591E+02 -.225E+02   -.765E+02 -.717E+02 0.292E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.641E+02 -.218E+02   -.766E+02 -.769E+02 0.284E+02   0.104E+02 0.104E+02 -.534E+01
   -.653E+02 -.649E+02 0.190E+02   0.782E+02 0.777E+02 -.256E+02   -.104E+02 -.104E+02 0.539E+01
   -.641E+02 -.713E+02 0.157E+02   0.771E+02 0.835E+02 -.223E+02   -.105E+02 -.986E+01 0.537E+01
   -.686E+02 -.653E+02 0.225E+02   0.815E+02 0.783E+02 -.288E+02   -.104E+02 -.105E+02 0.510E+01
   -.672E+02 -.508E+02 0.106E+02   0.790E+02 0.629E+02 -.170E+02   -.956E+01 -.979E+01 0.518E+01
   -.631E+02 -.602E+02 0.211E+02   0.759E+02 0.729E+02 -.278E+02   -.103E+02 -.103E+02 0.537E+01
   -.634E+02 -.684E+02 0.228E+02   0.761E+02 0.816E+02 -.297E+02   -.102E+02 -.107E+02 0.561E+01
   -.585E+02 -.691E+02 0.261E+02   0.707E+02 0.825E+02 -.331E+02   -.981E+01 -.108E+02 0.563E+01
   -.626E+02 -.637E+02 0.186E+02   0.753E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.526E+01
   -.313E+02 -.580E+02 -.791E+02   0.388E+02 0.672E+02 0.949E+02   -.607E+01 -.745E+01 -.128E+02
   -.161E+02 -.453E+02 -.105E+03   0.217E+02 0.531E+02 0.122E+03   -.454E+01 -.631E+01 -.143E+02
   -.331E+02 -.423E+02 -.820E+02   0.404E+02 0.502E+02 0.980E+02   -.592E+01 -.643E+01 -.130E+02
   -.308E+02 -.516E+02 -.892E+02   0.377E+02 0.598E+02 0.106E+03   -.559E+01 -.661E+01 -.133E+02
   -.314E+02 -.508E+02 -.882E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.622E+01 -.134E+02
   -.350E+02 -.454E+02 -.928E+02   0.427E+02 0.539E+02 0.109E+03   -.622E+01 -.687E+01 -.130E+02
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 -----------------------------------------------------------------------------------------------
   0.169E+00 -.175E+01 0.153E+01   0.117E-12 0.391E-13 0.147E-12   0.337E+00 0.112E+01 -.104E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60030      2.71914      4.97776         0.003789      0.022897     -0.005694
      1.60969     -1.00045     11.88406        -0.003070     -0.000077      0.003152
      1.85342     10.11537      4.95419         0.017999     -0.012674     -0.000605
     -0.21964      6.48717     11.87351        -0.021015     -0.009425      0.002399
     10.92742      2.64909      4.98880         0.000128      0.000101      0.003545
      8.95012     -0.96706     11.85353         0.003481      0.014148     -0.006732
      9.10303     10.13063      4.98998        -0.012562     -0.008598      0.003266
      7.19849      6.46674     11.84040         0.026956     -0.016478      0.003314
     -0.06590      1.22897      1.91766        -0.002666     -0.004196      0.009967
     -2.03761     -2.43454      8.79687        -0.000006      0.002305      0.000197
     -1.86984      8.70659      1.87694         0.002033     -0.005920     -0.000014
     -3.84851      5.08569      8.77899         0.002782     -0.001857     -0.005891
      7.27213      1.22735      1.91901         0.003930      0.000812      0.002927
      5.29547     -2.40772      8.81773         0.002130      0.001660      0.009358
      5.46954      8.73407      1.89204         0.001243     -0.001863     -0.002530
      3.48169      5.02709      8.76662         0.004634     -0.019741      0.000102
      1.85321     -5.25325     12.34233        -0.004371     -0.002586      0.002816
      2.03423      5.94971      5.47014        -0.001088      0.001586      0.002089
      0.05555      2.29429     12.33863         0.001688     -0.000039     -0.000737
     11.18771     -1.59454      5.45778        -0.000437      0.002196     -0.000727
      9.20407     -5.19913     12.34857        -0.000271      0.001849     -0.001819
      9.36219      5.93527      5.46134         0.002805      0.000776     -0.000276
      7.38064      2.28251     12.34213        -0.001368      0.000911     -0.002905
     -0.29730      5.45126      1.41788        -0.000375     -0.000918     -0.001988
     -2.27950      1.81265      8.29872         0.001099     -0.000006      0.001943
     -2.12576     12.95793      1.38754        -0.001449     -0.001380     -0.002716
     -4.09175      9.30055      8.30054         0.000381      0.001234      0.000295
      7.02044      5.44419      1.42737         0.001515     -0.001285      0.000954
      5.04301      1.78430      8.30321         0.000400     -0.000189     -0.003531
      5.22590     12.96450      1.41883        -0.004554      0.000219      0.001289
      3.23853      9.35958      8.26660         0.003709      0.004681      0.002701
      3.82960      5.40180      1.17092         0.001316     -0.002868      0.006333
      1.84148      1.76420      8.06222        -0.002789     -0.001662     -0.001952
      2.03035     12.90003      1.17060         0.001116      0.001620      0.000006
      0.03073      9.28709      8.03849        -0.000088     -0.000285      0.004130
     11.15867      5.39673      1.16982         0.005499      0.000821     -0.002472
      9.18532      1.74683      8.06231         0.005161      0.005186     -0.001213
      9.34574     12.91558      1.16349        -0.002765      0.002367     -0.001815
      7.36859      9.24411      8.05987         0.002945      0.003381     -0.000847
     -0.28708     -1.50815      5.71837        -0.005810      0.008394      0.007544
     -2.26889     -5.16950     12.56598         0.002309     -0.006581     -0.002480
     -2.09563      5.98829      5.70445         0.002390      0.006228      0.001794
     -4.07418      2.33756     12.58286        -0.000963     -0.001580     -0.001833
      7.11586     -1.53063      5.71436        -0.000769      0.003511     -0.002362
      5.03276     -5.17122     12.60198        -0.008269     -0.003149      0.003689
      5.22862      5.98513      5.71296        -0.002352     -0.001175     -0.000512
      3.24881      2.33963     12.58264        -0.001551      0.001877      0.000175
      3.77249      2.43059      1.05591         0.005072     -0.009307      0.003696
      1.74610     -1.22193      8.03024        -0.001036     -0.003796     -0.001152
      1.97541      9.92553      1.07380         0.001618     -0.000959     -0.000713
     -0.01747      6.29877      7.95636        -0.002811      0.000371      0.002439
     11.09652      2.40119      1.08261        -0.001056     -0.001099     -0.002965
      9.16994     -1.23172      7.96640         0.013355      0.001522     -0.007753
      9.30237      9.92688      1.07461         0.000255     -0.000695     -0.002544
      7.31457      6.26829      7.95602         0.004744     -0.008395     -0.005294
     -0.23093      1.46913      5.80846        -0.013184      0.002858      0.013013
     -2.22354     -2.18765     12.67790        -0.002584     -0.002980      0.002089
     -2.05078      8.96703      5.80462         0.001651      0.004541      0.004815
     -4.02374      5.31502     12.67805         0.000982      0.000351     -0.003290
      7.08982      1.45165      5.81578         0.003370      0.000034     -0.005023
      5.09902     -2.19392     12.69100        -0.004161      0.000391      0.003049
      5.29481      8.96900      5.79834        -0.002523     -0.000822     -0.000208
      3.29328      5.31718     12.68324        -0.008822      0.000733     -0.000082
      3.62200     -0.19450      2.67148        -0.002164     -0.004082      0.000297
      1.63247     -3.85277      9.63497         0.000600      0.002723      0.010532
      1.83234      7.31889      2.74337        -0.001256     -0.002279     -0.000028
     -0.15172      3.69278      9.62367         0.000096     -0.001611     -0.000707
     10.95651     -0.20606      2.74606        -0.003202     -0.001880     -0.001083
      8.98281     -3.84349      9.60609         0.000232      0.005461     -0.000208
      9.15670      7.31534      2.74350        -0.006376     -0.005525     -0.007285
      7.17382      3.65759      9.62526         0.000688      0.001703     -0.001423
     -0.09186      4.07390      4.13685        -0.000959      0.002452     -0.003092
     -2.07537      0.42362     11.01193         0.000798      0.000328     -0.004057
     -1.95504     11.56531      4.10698         0.009610      0.006609      0.004361
     -3.87912      7.92517     11.01287         0.004269     -0.002854     -0.003025
      7.22659      4.06255      4.14487         0.001094     -0.002020     -0.004522
      5.24757      0.41329     11.02161        -0.005151      0.006196      0.000928
      5.48204     11.57355      4.12484        -0.002835      0.001341     -0.001695
      3.40262      7.93167     11.02798        -0.005833      0.002836      0.003747
     -1.79917     -1.97710      5.84278         0.003015      0.002108     -0.002177
     -3.79740     -5.62113     12.70140         0.000444      0.002027     -0.002129
     -3.62071      5.54533      5.84230         0.002446      0.005044     -0.000729
     -5.60104      1.89650     12.72006         0.001189      0.000437     -0.001891
      5.59869     -2.02383      5.87253         0.000334      0.005806      0.004810
      3.51873     -5.63867     12.73211        -0.001103      0.005259      0.006327
      3.69990      5.54754      5.85443         0.003202     -0.001444     -0.001638
      1.72271      1.90038     12.71918         0.000674     -0.000340      0.000732
      5.35591      5.84075      1.03605        -0.001053     -0.002878      0.003594
      3.37498      2.17801      7.92533         0.004555      0.002248     -0.001492
      3.55408     13.34639      1.04547        -0.005744     -0.000065      0.000387
      1.56694      9.70834      7.90922         0.004800      0.004035      0.008928
     12.68477      5.83935      1.03398        -0.001413      0.003048     -0.003714
     10.70478      2.20697      7.91216        -0.004511     -0.000760      0.000109
     10.86876     13.36666      1.01202        -0.001653     -0.000917     -0.005045
      8.89181      9.69152      7.92639        -0.006484     -0.001153     -0.001208
      3.88964      1.36665      2.28545        -0.006236      0.001563      0.003766
      1.83630     -2.26244      9.26411        -0.001167     -0.003031      0.001440
      2.09945      8.88411      2.31401         0.002398     -0.003653     -0.002657
      0.10196      5.26492      9.20495         0.002503     -0.002105     -0.001820
     11.22403      1.36191      2.31955        -0.001129     -0.000353     -0.000208
      9.28071     -2.28513      9.20082         0.007219      0.006202      0.002052
      9.41984      8.88238      2.31334         0.001493     -0.000794     -0.000486
      7.44071      5.22144      9.19166        -0.000991      0.000328     -0.001605
     -0.34683      2.50637      4.56513        -0.002016      0.006005     -0.000895
     -2.34243     -1.14237     11.44144         0.002758     -0.003412      0.002765
     -2.18942     10.01538      4.55995         0.006032      0.004658      0.001252
     -4.16027      6.36517     11.44774         0.002414     -0.006621     -0.003069
      6.96482      2.49616      4.57820         0.001623      0.000487     -0.000668
      4.97435     -1.15098     11.45297        -0.001255      0.002430     -0.000849
      5.18811     10.01488      4.56035        -0.001607     -0.003694     -0.000246
      3.18092      6.37470     11.43865        -0.006106     -0.000281      0.000112
      5.03592      2.33621      0.10737        -0.011938     -0.006441      0.008663
      3.05242     -1.33763      7.11607        -0.001908     -0.006956     -0.000904
      3.23508      9.86118      0.11220        -0.000954     -0.000762     -0.001415
      1.25069      6.22328      7.00341         0.003099      0.002143     -0.000661
     12.34694      2.28755      0.10048        -0.003214     -0.003864     -0.002092
     10.41827     -1.32931      6.99589        -0.004195      0.004915      0.005393
     10.56400      9.84491      0.11600        -0.000365      0.001210      0.002215
      8.56957      6.20041      6.98960        -0.003210     -0.000482      0.002537
     -1.48926      1.54602      6.76918         0.010289      0.001701     -0.005768
     -3.48355     -2.11833     13.64144         0.001918     -0.003950     -0.005161
     -3.30674      9.04708      6.76598         0.004808      0.007681     -0.002269
     -5.28855      5.38503     13.63441         0.001208     -0.000497     -0.002001
      5.82044      1.51139      6.76740        -0.000403     -0.002005     -0.001355
      3.84589     -2.12555     13.65881         0.001619      0.002387     -0.003231
      4.02636      9.06414      6.75262        -0.000442      0.000931      0.002970
      2.03110      5.41534     13.63399        -0.002018     -0.000901     -0.004044
      4.85668     -1.08421      2.12082        -0.008134      0.001190     -0.000753
      2.87885     -4.67300      8.97009        -0.000675     -0.004111      0.006544
      3.05764      6.44590      2.11931         0.006430     -0.006696      0.003388
      1.08620      2.84041      8.98765         0.004010     -0.004739      0.001304
     12.18300     -1.07393      2.11488         0.001165     -0.000144      0.000297
     10.19305     -4.74818      9.00937        -0.001397      0.001206     -0.004239
     10.38369      6.43929      2.11830         0.000876     -0.001955     -0.001126
      8.40313      2.78069      9.01393         0.003611      0.002280      0.000759
     -1.32375      4.94097      4.75785         0.003222      0.002882     -0.006016
     -3.30678      1.28945     11.63573        -0.002021     -0.002517      0.001148
     -3.09799     12.48884      4.77233         0.004767      0.000494     -0.006014
     -5.10176      8.81476     11.62542        -0.007474      0.002794      0.008740
      5.99453      4.93039      4.76965        -0.001981      0.000755      0.000137
      4.02194      1.29409     11.63604         0.003954     -0.001197     -0.006878
      4.28105     12.47691      4.75415        -0.003107     -0.005927      0.002577
      2.20925      8.81307     11.65041        -0.003116     -0.000904      0.002708
      3.68928     -0.20586      4.29651        -0.004707     -0.001891      0.000061
      1.73742     -3.92518     11.22667        -0.005918     -0.001132      0.002863
      1.92003      7.27864      4.34295        -0.000647      0.003956     -0.000597
     -0.06130      3.63313     11.22122         0.001018     -0.000789      0.000388
     11.04502     -0.25973      4.34242        -0.003013      0.000904     -0.001281
      9.03412     -3.90875     11.20822        -0.000790      0.001609     -0.001548
      9.24520      7.27018      4.34147         0.000813      0.000980     -0.000028
      7.25166      3.61873     11.22448        -0.000727     -0.000130      0.000481
     -0.17422      4.11595      2.53744         0.001323     -0.001376      0.000905
     -2.15695      0.47489      9.41394        -0.000886     -0.001547      0.005494
     -2.02176     11.63021      2.51904        -0.004309     -0.002294     -0.003605
     -3.95869      7.96508      9.41544        -0.002537      0.001241     -0.003085
      7.13510      4.10735      2.54646         0.001966     -0.000484      0.000583
      5.16602      0.45098      9.42228        -0.000694     -0.000278     -0.003981
      5.38153     11.62531      2.52854        -0.004985      0.000409      0.002281
      3.39894      8.03326      9.42938         0.006723      0.008572      0.003122
      3.66938      3.89103      1.75581        -0.001292     -0.000308      0.006398
      1.65342      0.26469      8.67066         0.003459      0.000098     -0.006067
      1.86015     11.39856      1.76328        -0.001525     -0.004166     -0.001359
     -0.13330      7.78122      8.62650         0.002582      0.001853      0.002354
     11.01381      3.87989      1.74426         0.004548     -0.000216     -0.004468
      9.06119      0.23607      8.65251        -0.003232      0.002233      0.001886
      9.19886     11.40716      1.74607        -0.001618     -0.001997     -0.000597
      7.20255      7.73856      8.64905        -0.002484      0.002280     -0.001315
     -0.12141     -0.00685      5.12655        -0.002306     -0.001497      0.000503
     -2.12343     -3.66015     11.98518         0.005304     -0.001828      0.000237
     -1.93480      7.49961      5.11928         0.003880      0.008358      0.001299
     -3.90842      3.84534     11.99617         0.000746     -0.005312     -0.001242
      7.20446     -0.02144      5.12628         0.006643     -0.003041     -0.000277
      5.20234     -3.67207     12.00852        -0.002348      0.002056      0.001258
      5.38820      7.49296      5.12599         0.001345      0.000834     -0.001513
      3.40361      3.85200     11.99467        -0.001172      0.002262     -0.001160
      1.31249      4.54302      4.73287         0.001383      0.002351     -0.000297
     -0.66949      0.88848     11.60516        -0.000036     -0.000725      0.000905
     -0.49698     11.99387      4.68171        -0.002459      0.003986     -0.010488
     -2.47035      8.37519     11.61178        -0.001774     -0.002501     -0.002934
      8.63558      4.52829      4.72882         0.001463      0.001511      0.000032
      6.65773      0.87353     11.60855        -0.000744      0.000966     -0.002143
      6.89451     12.02048      4.71622        -0.003225      0.000010      0.000460
      4.84068      8.41222     11.59213        -0.003613      0.000825      0.005091
      2.21175     -0.67517      2.12458        -0.004871     -0.002045     -0.002634
      0.23546     -4.33227      9.03682        -0.003175      0.000271      0.002747
      0.42256      6.85694      2.15667         0.004052     -0.002319     -0.001791
     -1.55473      3.22014      9.03179         0.003187     -0.000348      0.002517
      9.54761     -0.66292      2.15298         0.001548      0.000339     -0.000489
      7.56675     -4.28554      9.01404         0.000169      0.011751     -0.006409
      7.74703      6.85066      2.15910         0.004813      0.002435      0.002319
      5.76679      3.19382      9.03155         0.001660     -0.003176     -0.003336
      1.17106      1.76784      6.57783         0.002765      0.005964     -0.001374
     -0.82423     -1.88631     13.45004        -0.000546     -0.005009      0.004897
     -0.64895      9.30951      6.55621         0.005318      0.003470      0.005520
     -2.62958      5.63392     13.45478         0.000213     -0.004490     -0.002018
      8.48544      1.75501      6.59020         0.000247      0.002607      0.001052
      6.50466     -1.89045     13.45004        -0.000191      0.001352     -0.002613
      6.68512      9.27190      6.58211        -0.002303      0.000027     -0.002074
      4.68962      5.64784     13.44232        -0.002999      0.002697      0.001467
      2.37434      2.11382      0.29091        -0.004378     -0.002833      0.001453
      0.39117     -1.53395      7.19793        -0.002717     -0.002264     -0.003771
      0.57595      9.61793      0.30555         0.000571     -0.002796      0.000083
     -1.40895      5.97602      7.18188         0.003356      0.001118     -0.002335
      9.69900      2.09312      0.31269        -0.003589      0.000570      0.004068
      7.77515     -1.54127      7.19628         0.002473      0.001939      0.003495
      7.90277      9.62599      0.30227         0.002018      0.000656     -0.001599
      5.91076      5.96325      7.19247        -0.000152     -0.000857     -0.002262
      3.85272     -1.58031      5.49145        -0.000019      0.000076      0.000119
 -----------------------------------------------------------------------------------
    total drift:                                0.012860     -0.005073      0.011377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19056527 eV

  energy  without entropy=    -2095.16235579  energy(sigma->0) =    -2095.17646053

 d Force = 0.2113045E-03[ 0.171E-03, 0.251E-03]  d Energy = 0.2167063E-03-0.540E-05
 d Force = 0.5470959E-01[ 0.544E-01, 0.551E-01]  d Ewald  = 0.5471116E-01-0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9353: real time      2.9473


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.519E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9169
 eigenvalue spectrum of G is  5.4947  0.1280  0.1280


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.6022: real time      6.8856
    FEWALD:  cpu time      0.0132: real time      0.0133
    ORTHCH:  cpu time      0.7267: real time      0.7303
    POTLOK:  cpu time      2.9384: real time      2.9515
    EDDIAG:  cpu time     83.6928: real time     84.1477
    CHARGE:  cpu time      0.2555: real time      0.2567
 writing wavefunctions
     LOOP+:  cpu time   1770.0019: real time   1789.8049


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2444
    SETDIJ:  cpu time      2.6955: real time      2.7065
    TRIAL :  cpu time     85.4799: real time     85.9523
    CORREC:  cpu time     87.0790: real time     87.5534
    CHARGE:  cpu time      0.2645: real time      0.2657
    --------------------------------------------
      LOOP:  cpu time    175.7766: real time    176.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1105789E-02  (-0.9966109E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9854928 magnetization       3.5729716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.30934037
  -exchange      EXHF   =      4799.97903971
  -V(xc)+E(xc)   XCENC  =      1967.01038785
  PAW double counting   =    318903.82229784  -318026.30703181
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.27916764
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18945902 eV

  energy without entropy =    -2095.16124954  energy(sigma->0) =    -2095.17535428
  exchange ACFDT corr.  =        -0.62026415  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2466
    SETDIJ:  cpu time      2.6891: real time      2.6999
    TRIAL :  cpu time     85.3252: real time     85.7899
    CORREC:  cpu time     86.9753: real time     87.4515
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.5064: real time    176.4638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000928E-02  (-0.2161580E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9854482 magnetization       3.5729563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.37564317
  -exchange      EXHF   =      4799.97989341
  -V(xc)+E(xc)   XCENC  =      1967.01096873
  PAW double counting   =    318906.25745533  -318028.74276676
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21472289
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19045995 eV

  energy without entropy =    -2095.16225047  energy(sigma->0) =    -2095.17635521
  exchange ACFDT corr.  =        -0.62035557  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2460
    SETDIJ:  cpu time      2.6976: real time      2.7081
    TRIAL :  cpu time     85.3376: real time     85.8070
    CORREC:  cpu time     87.0276: real time     87.4970
    CHARGE:  cpu time      0.2663: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time    175.5749: real time    176.5289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2161932E-03  (-0.3382604E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9854885 magnetization       3.5729504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.37188781
  -exchange      EXHF   =      4799.97958988
  -V(xc)+E(xc)   XCENC  =      1967.01065975
  PAW double counting   =    318906.67438884  -318029.15902494
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21875727
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19067614 eV

  energy without entropy =    -2095.16246666  energy(sigma->0) =    -2095.17657140
  exchange ACFDT corr.  =        -0.62035300  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      2.6927: real time      2.7035
    TRIAL :  cpu time     85.1754: real time     85.6338
    CORREC:  cpu time     87.0045: real time     87.4791
    CHARGE:  cpu time      0.2581: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.3766: real time    176.3321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3381118E-04  (-0.8166582E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855041 magnetization       3.5729502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.36790395
  -exchange      EXHF   =      4799.97988622
  -V(xc)+E(xc)   XCENC  =      1967.01070295
  PAW double counting   =    318906.65469768  -318029.13921621
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22323204
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19070996 eV

  energy without entropy =    -2095.16250048  energy(sigma->0) =    -2095.17660522
  exchange ACFDT corr.  =        -0.62035946  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2448
    SETDIJ:  cpu time      2.6918: real time      2.7038
    TRIAL :  cpu time     85.3369: real time     85.8226
    CORREC:  cpu time     87.1745: real time     87.6943
    CHARGE:  cpu time      0.2580: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.7158: real time    176.7383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8162971E-05  (-0.2037983E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855096 magnetization       3.5729506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.36915423
  -exchange      EXHF   =      4799.98020565
  -V(xc)+E(xc)   XCENC  =      1967.01080740
  PAW double counting   =    318907.04271350  -318029.52715680
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22248903
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19071812 eV

  energy without entropy =    -2095.16250864  energy(sigma->0) =    -2095.17661338
  exchange ACFDT corr.  =        -0.62037253  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2463
    SETDIJ:  cpu time      2.6929: real time      2.7036
    TRIAL :  cpu time     85.2609: real time     85.7334
    CORREC:  cpu time     87.0029: real time     87.4793
    CHARGE:  cpu time      0.2579: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    175.4607: real time    176.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2033978E-05  (-0.6918134E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855105 magnetization       3.5729500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.36963833
  -exchange      EXHF   =      4799.98028733
  -V(xc)+E(xc)   XCENC  =      1967.01082619
  PAW double counting   =    318907.43219399  -318029.91663285
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22211187
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19072015 eV

  energy without entropy =    -2095.16251067  energy(sigma->0) =    -2095.17661541
  exchange ACFDT corr.  =        -0.62038178  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      4.5506: real time      4.5722
    SETDIJ:  cpu time      3.2051: real time      3.2197
    TRIAL :  cpu time     86.6688: real time     87.1458
    CORREC:  cpu time     86.9420: real time     87.4240
    EDDIAG:  cpu time     83.6645: real time     84.1083
    CHARGE:  cpu time      0.2967: real time      0.2980
    --------------------------------------------
      LOOP:  cpu time    265.3398: real time    266.7821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6896516E-06  (-0.2812946E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855098 magnetization       3.5729492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.85515422
  -Hartree energ DENC   =    -27113.36930707
  -exchange      EXHF   =      4799.98026831
  -V(xc)+E(xc)   XCENC  =      1967.01080606
  PAW double counting   =    318907.66076595  -318030.14520303
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22241329
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19072084 eV

  energy without entropy =    -2095.16251136  energy(sigma->0) =    -2095.17661610
  exchange ACFDT corr.  =        -0.62038896  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9579


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2714       2  -5.0977       3  -5.2813       4  -5.1700       5  -5.1287
       6  -5.1730       7  -5.1365       8  -5.2726       9  -5.2528      10  -5.1533
      11  -5.1690      12  -5.0944      13  -5.1965      14  -5.2129      15  -5.1126
      16  -5.2694      17 -70.7257      18 -70.7492      19 -70.6993      20 -70.7327
      21 -71.2044      22 -70.6925      23 -70.7039      24 -70.7333      25 -70.6936
      26 -70.8844      27 -70.7355      28 -70.7037      29 -70.7377      30 -70.7829
      31 -71.0785      32 -81.9802      33 -82.0291      34 -82.0847      35 -82.0980
      36 -82.0043      37 -81.9663      38 -82.0290      39 -82.0179      40 -82.0976
      41 -82.0803      42 -81.9718      43 -81.9480      44 -82.0693      45 -82.1555
      46 -81.9891      47 -81.9816      48 -82.0588      49 -82.1363      50 -81.9663
      51 -81.9922      52 -82.1423      53 -81.9948      54 -81.9556      55 -81.9602
      56 -81.9813      57 -81.9787      58 -82.0899      59 -82.0100      60 -81.9999
      61 -81.9864      62 -82.0426      63 -82.1281      64 -82.0218      65 -81.6591
      66 -81.6284      67 -81.6207      68 -81.6606      69 -81.8216      70 -81.6067
      71 -81.6184      72 -81.6277      73 -81.5762      74 -82.0615      75 -81.6552
      76 -81.6167      77 -81.6225      78 -81.6649      79 -82.2845      80 -63.4583
      81 -63.6290      82 -63.3765      83 -63.3868      84 -63.8211      85 -63.5208
      86 -63.4322      87 -63.3817      88 -63.3958      89 -63.4464      90 -63.4802
      91 -63.6047      92 -63.4210      93 -63.3787      94 -63.4965      95 -63.4264
      96 -64.5119      97 -64.3312      98 -64.2402      99 -64.2368     100 -64.3131
     101 -64.3604     102 -64.2152     103 -64.2330     104 -64.2420     105 -64.2088
     106 -64.5632     107 -64.2691     108 -64.2407     109 -64.2461     110 -64.2925
     111 -64.6645     112 -63.3826     113 -63.8699     114 -63.2983     115 -63.3447
     116 -63.7215     117 -63.3474     118 -63.2911     119 -63.2957     120 -63.3084
     121 -63.3301     122 -63.3781     123 -63.4079     124 -63.3488     125 -63.3083
     126 -63.4841     127 -63.4095     128 -64.3888     129 -64.2014     130 -64.1214
     131 -64.1487     132 -64.1612     133 -64.2378     134 -64.1220     135 -64.1055
     136 -64.1109     137 -64.0802     138 -64.4341     139 -64.1855     140 -64.1259
     141 -64.1165     142 -64.2088     143 -64.5709     144 -64.2986     145 -63.1048
     146 -63.1136     147 -63.0819     148 -63.1156     149 -63.4520     150 -63.0605
     151 -63.0895     152 -63.1038     153 -63.0454     154 -63.4048     155 -63.1052
     156 -63.0779     157 -63.0998     158 -63.1298     159 -64.1025     160 -64.1804
     161 -64.2632     162 -64.1776     163 -64.1792     164 -64.2233     165 -64.1448
     166 -64.1394     167 -64.1515     168 -64.2003     169 -64.1711     170 -64.1618
     171 -64.1238     172 -64.2151     173 -64.2203     174 -64.1548     175 -64.1983
     176 -63.0991     177 -63.0357     178 -64.3615     179 -63.1244     180 -63.0589
     181 -63.0735     182 -63.1169     183 -64.5879     184 -63.3966     185 -63.1084
     186 -63.0871     187 -63.0577     188 -63.1185     189 -63.3516     190 -63.0507
     191 -63.0945     192 -64.2418     193 -64.2116     194 -64.3102     195 -64.2898
     196 -64.2180     197 -64.2149     198 -64.2602     199 -64.3107     200 -64.3014
     201 -64.3772     202 -64.1903     203 -64.2014     204 -64.3743     205 -64.2819
     206 -64.1934     207 -64.2082     208 -42.7074



 E-fermi :  -1.2605     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2384392685

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8184      1.00000
      2     -23.7531      1.00000
      3     -23.7164      1.00000
      4     -23.6950      1.00000
      5     -23.5949      1.00000
      6     -23.5857      1.00000
      7     -23.5536      1.00000
      8     -23.5490      1.00000
      9     -23.4681      1.00000
     10     -23.3764      1.00000
     11     -23.3372      1.00000
     12     -23.2863      1.00000
     13     -23.2722      1.00000
     14     -23.2547      1.00000
     15     -23.2448      1.00000
     16     -23.2240      1.00000
     17     -23.0494      1.00000
     18     -23.0287      1.00000
     19     -23.0144      1.00000
     20     -22.9962      1.00000
     21     -22.9906      1.00000
     22     -22.9821      1.00000
     23     -22.9628      1.00000
     24     -22.9566      1.00000
     25     -22.9518      1.00000
     26     -22.9446      1.00000
     27     -22.9293      1.00000
     28     -22.9252      1.00000
     29     -22.7026      1.00000
     30     -22.6206      1.00000
     31     -22.5767      1.00000
     32     -22.5476      1.00000
     33     -22.4490      1.00000
     34     -22.3997      1.00000
     35     -22.3703      1.00000
     36     -22.3441      1.00000
     37     -22.3381      1.00000
     38     -22.3369      1.00000
     39     -22.3160      1.00000
     40     -22.3105      1.00000
     41     -22.2972      1.00000
     42     -22.2885      1.00000
     43     -22.2736      1.00000
     44     -22.2591      1.00000
     45     -22.1403      1.00000
     46     -21.9761      1.00000
     47     -21.9400      1.00000
     48     -21.9051      1.00000
     49     -21.8625      1.00000
     50     -21.8550      1.00000
     51     -21.8548      1.00000
     52     -21.8325      1.00000
     53     -21.8214      1.00000
     54     -21.8169      1.00000
     55     -21.8159      1.00000
     56     -21.8143      1.00000
     57     -21.8083      1.00000
     58     -21.7981      1.00000
     59     -21.7952      1.00000
     60     -21.7885      1.00000
     61     -21.7872      1.00000
     62     -21.7755      1.00000
     63     -21.7621      1.00000
     64     -21.7551      1.00000
     65     -21.7470      1.00000
     66     -21.7432      1.00000
     67     -21.7355      1.00000
     68     -21.5994      1.00000
     69     -21.5817      1.00000
     70     -21.5198      1.00000
     71     -21.4951      1.00000
     72     -21.4800      1.00000
     73     -21.4495      1.00000
     74     -21.4364      1.00000
     75     -21.4107      1.00000
     76     -21.4036      1.00000
     77     -21.3842      1.00000
     78     -21.3731      1.00000
     79     -21.3632      1.00000
     80     -21.3558      1.00000
     81     -21.3235      1.00000
     82     -21.3182      1.00000
     83     -21.2867      1.00000
     84     -21.2851      1.00000
     85     -21.2786      1.00000
     86     -21.2646      1.00000
     87     -21.2371      1.00000
     88     -21.1536      1.00000
     89     -21.1435      1.00000
     90     -21.0872      1.00000
     91     -21.0798      1.00000
     92     -21.0683      1.00000
     93     -21.0494      1.00000
     94     -21.0445      1.00000
     95     -21.0300      1.00000
     96     -21.0119      1.00000
     97     -21.0001      1.00000
     98     -20.9877      1.00000
     99     -20.9818      1.00000
    100     -20.9747      1.00000
    101     -20.9702      1.00000
    102     -20.9608      1.00000
    103     -20.9544      1.00000
    104     -20.9518      1.00000
    105     -20.9324      1.00000
    106     -20.9135      1.00000
    107     -20.9120      1.00000
    108     -20.9051      1.00000
    109     -20.8945      1.00000
    110     -20.8859      1.00000
    111     -20.8790      1.00000
    112     -20.8766      1.00000
    113     -20.8702      1.00000
    114     -20.8692      1.00000
    115     -20.8328      1.00000
    116     -20.8199      1.00000
    117     -20.7336      1.00000
    118     -20.7277      1.00000
    119     -20.6943      1.00000
    120     -20.6814      1.00000
    121     -20.6536      1.00000
    122     -20.6482      1.00000
    123     -20.5451      1.00000
    124     -20.5429      1.00000
    125     -20.5197      1.00000
    126     -20.5101      1.00000
    127     -20.4813      1.00000
    128     -20.4738      1.00000
    129     -13.5588      1.00000
    130     -13.5546      1.00000
    131     -13.5493      1.00000
    132     -13.5415      1.00000
    133     -13.5317      1.00000
    134     -13.5301      1.00000
    135     -13.5227      1.00000
    136     -13.5189      1.00000
    137     -13.5123      1.00000
    138     -13.5001      1.00000
    139     -13.4987      1.00000
    140     -13.4937      1.00000
    141     -13.4865      1.00000
    142     -13.4840      1.00000
    143     -13.4788      1.00000
    144     -13.4752      1.00000
    145     -13.4670      1.00000
    146     -13.4577      1.00000
    147     -13.4569      1.00000
    148     -13.4527      1.00000
    149     -13.4515      1.00000
    150     -13.4471      1.00000
    151     -13.4355      1.00000
    152     -13.4281      1.00000
    153     -13.4269      1.00000
    154     -13.4251      1.00000
    155     -13.4217      1.00000
    156     -13.4165      1.00000
    157     -13.4084      1.00000
    158     -13.4065      1.00000
    159     -13.3974      1.00000
    160     -13.3931      1.00000
    161     -13.3898      1.00000
    162     -13.3841      1.00000
    163     -13.3834      1.00000
    164     -13.3787      1.00000
    165     -13.3746      1.00000
    166     -13.3732      1.00000
    167     -13.3724      1.00000
    168     -13.3693      1.00000
    169     -13.3562      1.00000
    170     -13.3521      1.00000
    171     -13.3481      1.00000
    172     -13.3373      1.00000
    173     -13.3330      1.00000
    174     -13.3186      1.00000
    175     -13.3035      1.00000
    176     -13.2985      1.00000
    177     -11.5763      1.00000
    178     -11.4701      1.00000
    179     -11.3955      1.00000
    180     -11.3699      1.00000
    181     -10.9640      1.00000
    182     -10.9549      1.00000
    183     -10.8617      1.00000
    184     -10.8389      1.00000
    185     -10.8210      1.00000
    186     -10.8045      1.00000
    187     -10.7502      1.00000
    188     -10.7181      1.00000
    189     -10.6774      1.00000
    190     -10.6046      1.00000
    191     -10.5688      1.00000
    192     -10.5215      1.00000
    193     -10.2151      1.00000
    194     -10.1573      1.00000
    195     -10.1256      1.00000
    196     -10.0990      1.00000
    197     -10.0408      1.00000
    198     -10.0019      1.00000
    199      -9.9666      1.00000
    200      -9.9629      1.00000
    201      -9.9320      1.00000
    202      -9.8325      1.00000
    203      -9.8040      1.00000
    204      -9.7726      1.00000
    205      -9.5482      1.00000
    206      -9.4775      1.00000
    207      -9.3146      1.00000
    208      -9.2652      1.00000
    209      -9.0658      1.00000
    210      -9.0421      1.00000
    211      -9.0258      1.00000
    212      -8.9345      1.00000
    213      -8.8916      1.00000
    214      -8.8444      1.00000
    215      -8.8343      1.00000
    216      -8.8076      1.00000
    217      -8.8065      1.00000
    218      -8.7812      1.00000
    219      -8.7601      1.00000
    220      -8.7442      1.00000
    221      -8.6408      1.00000
    222      -8.5756      1.00000
    223      -8.4734      1.00000
    224      -8.4022      1.00000
    225      -8.3553      1.00000
    226      -8.1992      1.00000
    227      -8.1864      1.00000
    228      -8.1445      1.00000
    229      -8.0599      1.00000
    230      -8.0380      1.00000
    231      -7.9915      1.00000
    232      -7.9835      1.00000
    233      -7.9714      1.00000
    234      -7.9468      1.00000
    235      -7.9118      1.00000
    236      -7.8998      1.00000
    237      -7.8891      1.00000
    238      -7.8612      1.00000
    239      -7.8382      1.00000
    240      -7.8197      1.00000
    241      -7.8052      1.00000
    242      -7.7854      1.00000
    243      -7.7721      1.00000
    244      -7.7162      1.00000
    245      -7.7136      1.00000
    246      -7.6904      1.00000
    247      -7.6633      1.00000
    248      -7.6380      1.00000
    249      -7.5905      1.00000
    250      -7.5542      1.00000
    251      -7.5384      1.00000
    252      -7.5258      1.00000
    253      -7.5161      1.00000
    254      -7.4690      1.00000
    255      -7.4461      1.00000
    256      -7.4039      1.00000
    257      -7.3978      1.00000
    258      -7.3920      1.00000
    259      -7.3411      1.00000
    260      -7.3326      1.00000
    261      -7.2828      1.00000
    262      -7.2023      1.00000
    263      -6.8891      1.00000
    264      -6.8544      1.00000
    265      -6.8350      1.00000
    266      -6.8015      1.00000
    267      -6.7747      1.00000
    268      -6.7708      1.00000
    269      -6.7429      1.00000
    270      -6.7367      1.00000
    271      -6.7013      1.00000
    272      -6.6950      1.00000
    273      -6.6762      1.00000
    274      -6.6531      1.00000
    275      -6.6402      1.00000
    276      -6.5977      1.00000
    277      -6.5956      1.00000
    278      -6.5675      1.00000
    279      -6.5501      1.00000
    280      -6.5437      1.00000
    281      -6.5162      1.00000
    282      -6.4835      1.00000
    283      -6.4646      1.00000
    284      -6.4305      1.00000
    285      -6.4113      1.00000
    286      -6.3981      1.00000
    287      -6.3869      1.00000
    288      -6.3692      1.00000
    289      -6.3594      1.00000
    290      -6.3144      1.00000
    291      -6.2882      1.00000
    292      -6.2829      1.00000
    293      -6.2480      1.00000
    294      -6.2215      1.00000
    295      -6.2045      1.00000
    296      -6.1852      1.00000
    297      -6.1807      1.00000
    298      -6.1681      1.00000
    299      -6.1412      1.00000
    300      -6.1266      1.00000
    301      -6.1107      1.00000
    302      -6.0702      1.00000
    303      -6.0689      1.00000
    304      -6.0486      1.00000
    305      -6.0293      1.00000
    306      -6.0136      1.00000
    307      -5.9939      1.00000
    308      -5.9597      1.00000
    309      -5.9136      1.00000
    310      -5.8678      1.00000
    311      -5.8340      1.00000
    312      -5.7929      1.00000
    313      -5.7660      1.00000
    314      -5.7418      1.00000
    315      -5.7301      1.00000
    316      -5.7024      1.00000
    317      -5.6787      1.00000
    318      -5.5742      1.00000
    319      -5.5538      1.00000
    320      -5.5182      1.00000
    321      -5.5091      1.00000
    322      -5.4264      1.00000
    323      -5.4025      1.00000
    324      -5.3937      1.00000
    325      -5.3649      1.00000
    326      -5.3456      1.00000
    327      -5.3391      1.00000
    328      -5.2959      1.00000
    329      -5.2873      1.00000
    330      -5.2720      1.00000
    331      -5.2393      1.00000
    332      -5.2041      1.00000
    333      -5.1988      1.00000
    334      -5.1652      1.00000
    335      -5.1569      1.00000
    336      -5.1120      1.00000
    337      -5.1067      1.00000
    338      -5.0794      1.00000
    339      -5.0673      1.00000
    340      -5.0427      1.00000
    341      -4.9932      1.00000
    342      -4.9806      1.00000
    343      -4.9698      1.00000
    344      -4.9528      1.00000
    345      -4.9398      1.00000
    346      -4.9261      1.00000
    347      -4.9109      1.00000
    348      -4.9041      1.00000
    349      -4.9005      1.00000
    350      -4.8693      1.00000
    351      -4.8532      1.00000
    352      -4.8342      1.00000
    353      -4.8208      1.00000
    354      -4.8120      1.00000
    355      -4.8060      1.00000
    356      -4.7828      1.00000
    357      -4.7817      1.00000
    358      -4.7593      1.00000
    359      -4.7446      1.00000
    360      -4.7260      1.00000
    361      -4.7032      1.00000
    362      -4.6890      1.00000
    363      -4.6822      1.00000
    364      -4.6729      1.00000
    365      -4.6622      1.00000
    366      -4.6555      1.00000
    367      -4.6453      1.00000
    368      -4.6114      1.00000
    369      -4.5952      1.00000
    370      -4.5787      1.00000
    371      -4.5627      1.00000
    372      -4.5532      1.00000
    373      -4.5440      1.00000
    374      -4.5334      1.00000
    375      -4.5186      1.00000
    376      -4.4968      1.00000
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    768      12.3695      0.00000
 Fermi energy:        -1.2605027133

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7833      1.00000
      2     -23.7499      1.00000
      3     -23.7180      1.00000
      4     -23.6894      1.00000
      5     -23.5883      1.00000
      6     -23.5841      1.00000
      7     -23.5534      1.00000
      8     -23.5448      1.00000
      9     -23.4171      1.00000
     10     -23.3848      1.00000
     11     -23.3420      1.00000
     12     -23.2832      1.00000
     13     -23.2654      1.00000
     14     -23.2509      1.00000
     15     -23.2411      1.00000
     16     -23.2200      1.00000
     17     -23.0404      1.00000
     18     -23.0215      1.00000
     19     -23.0073      1.00000
     20     -22.9991      1.00000
     21     -22.9924      1.00000
     22     -22.9775      1.00000
     23     -22.9585      1.00000
     24     -22.9544      1.00000
     25     -22.9493      1.00000
     26     -22.9410      1.00000
     27     -22.9265      1.00000
     28     -22.9200      1.00000
     29     -22.6381      1.00000
     30     -22.6158      1.00000
     31     -22.5772      1.00000
     32     -22.5423      1.00000
     33     -22.4314      1.00000
     34     -22.3840      1.00000
     35     -22.3610      1.00000
     36     -22.3409      1.00000
     37     -22.3333      1.00000
     38     -22.3321      1.00000
     39     -22.3122      1.00000
     40     -22.3085      1.00000
     41     -22.2991      1.00000
     42     -22.2865      1.00000
     43     -22.2733      1.00000
     44     -22.2503      1.00000
     45     -21.9673      1.00000
     46     -21.9470      1.00000
     47     -21.9114      1.00000
     48     -21.8635      1.00000
     49     -21.8615      1.00000
     50     -21.8503      1.00000
     51     -21.8387      1.00000
     52     -21.8214      1.00000
     53     -21.8177      1.00000
     54     -21.8162      1.00000
     55     -21.8140      1.00000
     56     -21.8090      1.00000
     57     -21.7976      1.00000
     58     -21.7951      1.00000
     59     -21.7882      1.00000
     60     -21.7870      1.00000
     61     -21.7747      1.00000
     62     -21.7581      1.00000
     63     -21.7470      1.00000
     64     -21.7431      1.00000
     65     -21.7369      1.00000
     66     -21.7355      1.00000
     67     -21.6097      1.00000
     68     -21.5746      1.00000
     69     -21.5402      1.00000
     70     -21.4896      1.00000
     71     -21.4688      1.00000
     72     -21.4458      1.00000
     73     -21.4253      1.00000
     74     -21.4112      1.00000
     75     -21.3822      1.00000
     76     -21.3699      1.00000
     77     -21.3644      1.00000
     78     -21.3262      1.00000
     79     -21.3215      1.00000
     80     -21.2866      1.00000
     81     -21.2832      1.00000
     82     -21.2722      1.00000
     83     -21.2482      1.00000
     84     -21.2253      1.00000
     85     -21.1684      1.00000
     86     -21.1640      1.00000
     87     -21.1425      1.00000
     88     -21.1252      1.00000
     89     -21.0978      1.00000
     90     -21.0769      1.00000
     91     -21.0679      1.00000
     92     -21.0619      1.00000
     93     -21.0450      1.00000
     94     -21.0423      1.00000
     95     -21.0113      1.00000
     96     -21.0004      1.00000
     97     -20.9974      1.00000
     98     -20.9822      1.00000
     99     -20.9754      1.00000
    100     -20.9728      1.00000
    101     -20.9700      1.00000
    102     -20.9597      1.00000
    103     -20.9519      1.00000
    104     -20.9451      1.00000
    105     -20.9166      1.00000
    106     -20.9132      1.00000
    107     -20.9117      1.00000
    108     -20.8976      1.00000
    109     -20.8928      1.00000
    110     -20.8825      1.00000
    111     -20.8766      1.00000
    112     -20.8702      1.00000
    113     -20.8691      1.00000
    114     -20.8326      1.00000
    115     -20.8319      1.00000
    116     -20.8197      1.00000
    117     -20.7332      1.00000
    118     -20.7277      1.00000
    119     -20.6934      1.00000
    120     -20.6815      1.00000
    121     -20.6536      1.00000
    122     -20.6482      1.00000
    123     -20.5448      1.00000
    124     -20.5428      1.00000
    125     -20.5188      1.00000
    126     -20.5102      1.00000
    127     -20.4813      1.00000
    128     -20.4738      1.00000
    129     -13.5592      1.00000
    130     -13.5547      1.00000
    131     -13.5493      1.00000
    132     -13.5415      1.00000
    133     -13.5319      1.00000
    134     -13.5301      1.00000
    135     -13.5227      1.00000
    136     -13.5190      1.00000
    137     -13.5123      1.00000
    138     -13.5001      1.00000
    139     -13.4988      1.00000
    140     -13.4935      1.00000
    141     -13.4867      1.00000
    142     -13.4843      1.00000
    143     -13.4788      1.00000
    144     -13.4754      1.00000
    145     -13.4664      1.00000
    146     -13.4578      1.00000
    147     -13.4569      1.00000
    148     -13.4527      1.00000
    149     -13.4515      1.00000
    150     -13.4471      1.00000
    151     -13.4355      1.00000
    152     -13.4281      1.00000
    153     -13.4269      1.00000
    154     -13.4250      1.00000
    155     -13.4213      1.00000
    156     -13.4165      1.00000
    157     -13.4084      1.00000
    158     -13.4065      1.00000
    159     -13.3974      1.00000
    160     -13.3931      1.00000
    161     -13.3898      1.00000
    162     -13.3839      1.00000
    163     -13.3834      1.00000
    164     -13.3787      1.00000
    165     -13.3746      1.00000
    166     -13.3732      1.00000
    167     -13.3724      1.00000
    168     -13.3693      1.00000
    169     -13.3561      1.00000
    170     -13.3520      1.00000
    171     -13.3481      1.00000
    172     -13.3373      1.00000
    173     -13.3330      1.00000
    174     -13.3186      1.00000
    175     -13.3035      1.00000
    176     -13.2985      1.00000
    177     -11.5696      1.00000
    178     -11.4575      1.00000
    179     -11.3788      1.00000
    180     -11.3416      1.00000
    181     -10.9575      1.00000
    182     -10.9412      1.00000
    183     -10.8294      1.00000
    184     -10.8164      1.00000
    185     -10.8093      1.00000
    186     -10.7728      1.00000
    187     -10.7124      1.00000
    188     -10.6992      1.00000
    189     -10.6558      1.00000
    190     -10.5916      1.00000
    191     -10.5487      1.00000
    192     -10.4917      1.00000
    193     -10.1671      1.00000
    194     -10.1215      1.00000
    195     -10.0961      1.00000
    196     -10.0553      1.00000
    197     -10.0336      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.754   0.049  -0.147  -0.766  -0.055   0.135  -0.025   0.001   0.012  -0.009   0.028  -0.005   0.007
  0.049   2.585  -0.011  -0.055  -0.608   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.005
 -0.147  -0.011   2.518   0.135   0.008  -0.545   0.043  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.766  -0.055   0.135   0.788   0.062  -0.122   0.029   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.608   0.008   0.062   0.643  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.025  -0.073   0.043   0.029   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.007  -0.005   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.641   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.778   6.957
--------------------------------------------------
tot        238.817 628.522   6.280 873.620



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.804

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.7086: real time    156.7204
    FORNL :  cpu time      0.6741: real time      0.6776
    STRESS:  cpu time      2.0898: real time      2.1005
    FORCOR:  cpu time      0.2118: real time      0.2130
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.44329-13339.78021-14529.29334   331.30322  -223.03957   894.27628
  Hartree  8697.76459  9746.60199  8669.00234   207.94657  -170.34378   710.28020
  E(xc)   -3261.09323 -3257.01991 -3259.95361    -0.99680    -0.05663     0.28545
  Local  -10023.68660-12226.84834 -9959.60533  -534.48624   397.96855 -1600.94059
  n-local  -530.32218  -581.84263  -550.35685    13.04662     0.03261    -3.28785
  augment   651.95353   657.58820   653.56542    -3.82815     0.21790    -0.84096
  Kinetic 19621.54440 19629.85887 19621.25646   -10.62522     7.46113    -1.48695
  Fock    -3082.95794 -3078.52302 -3082.26402     0.35919    -1.33425     0.93518
  -------------------------------------------------------------------------------------
  Total     -49.02033   -52.74467   -40.42856     2.71918    10.90596    -0.77922
  in kB     -25.91414   -27.88298   -21.37218     1.43747     5.76533    -0.41193
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.346E+01 -.110E+02 0.316E+02   -.383E+01 0.113E+02 -.310E+02   0.277E+00 -.205E+00 -.442E+00
   0.234E+01 -.582E+01 0.205E+02   -.269E+01 0.557E+01 -.200E+02   0.261E+00 0.184E+00 -.372E+00
   -.391E+00 0.802E+01 0.280E+02   0.440E+00 -.879E+01 -.277E+02   -.236E-01 0.559E+00 -.280E+00
   -.270E+01 -.107E+02 0.310E+02   0.222E+01 0.103E+02 -.305E+02   0.337E+00 0.329E+00 -.395E+00
   0.428E+01 -.676E+01 0.314E+02   -.457E+01 0.655E+01 -.308E+02   0.208E+00 0.160E+00 -.455E+00
   0.516E+01 0.297E+01 0.239E+02   -.546E+01 -.292E+01 -.234E+02   0.222E+00 -.254E-01 -.394E+00
   0.183E+01 -.548E+01 0.285E+02   -.233E+01 0.509E+01 -.280E+02   0.366E+00 0.282E+00 -.384E+00
   0.171E+02 -.161E+02 0.263E+02   -.169E+02 0.153E+02 -.259E+02   -.982E-01 0.565E+00 -.345E+00
   0.116E+00 0.192E+01 -.193E+02   0.126E+00 -.161E+01 0.190E+02   -.179E+00 -.237E+00 0.255E+00
   -.910E+00 0.864E+01 -.276E+02   0.117E+01 -.833E+01 0.271E+02   -.193E+00 -.230E+00 0.339E+00
   -.293E+01 0.689E+01 -.284E+02   0.323E+01 -.684E+01 0.277E+02   -.218E+00 -.386E-01 0.513E+00
   -.364E+01 0.487E+01 -.258E+02   0.396E+01 -.462E+01 0.252E+02   -.233E+00 -.185E+00 0.404E+00
   -.705E+01 0.253E+01 -.224E+02   0.743E+01 -.217E+01 0.219E+02   -.274E+00 -.261E+00 0.340E+00
   -.151E+02 0.156E+02 -.481E+02   0.154E+02 -.151E+02 0.478E+02   -.164E+00 -.333E+00 0.267E+00
   -.412E+01 0.750E+01 -.266E+02   0.446E+01 -.725E+01 0.260E+02   -.253E+00 -.191E+00 0.411E+00
   -.284E+01 -.111E+02 -.334E+02   0.324E+01 0.108E+02 0.327E+02   -.289E+00 0.213E+00 0.525E+00
   -.134E+02 -.489E+01 -.568E+01   0.126E+02 0.453E+01 0.483E+01   0.890E+00 0.393E+00 0.896E+00
   -.112E+02 -.777E+01 -.677E+01   0.105E+02 0.708E+01 0.591E+01   0.762E+00 0.753E+00 0.892E+00
   -.122E+02 -.722E+01 -.601E+01   0.114E+02 0.647E+01 0.523E+01   0.792E+00 0.803E+00 0.811E+00
   -.113E+02 -.762E+01 -.466E+01   0.108E+02 0.698E+01 0.397E+01   0.552E+00 0.695E+00 0.709E+00
   -.119E+02 -.572E+01 -.641E+01   0.118E+02 0.618E+01 0.612E+01   0.420E-01 -.458E+00 0.291E+00
   -.121E+02 -.612E+01 -.520E+01   0.114E+02 0.549E+01 0.441E+01   0.786E+00 0.694E+00 0.822E+00
   -.114E+02 -.676E+01 -.569E+01   0.106E+02 0.613E+01 0.498E+01   0.800E+00 0.690E+00 0.734E+00
   0.127E+02 0.816E+01 0.645E+01   -.119E+02 -.750E+01 -.564E+01   -.795E+00 -.721E+00 -.847E+00
   0.129E+02 0.540E+01 0.562E+01   -.121E+02 -.480E+01 -.483E+01   -.802E+00 -.657E+00 -.814E+00
   0.146E+02 0.719E+01 0.906E+01   -.141E+02 -.649E+01 -.875E+01   -.564E+00 -.764E+00 -.325E+00
   0.130E+02 0.863E+01 0.560E+01   -.123E+02 -.797E+01 -.473E+01   -.770E+00 -.723E+00 -.906E+00
   0.116E+02 0.702E+01 0.493E+01   -.108E+02 -.633E+01 -.419E+01   -.849E+00 -.753E+00 -.771E+00
   0.959E+01 0.233E+01 0.264E+01   -.882E+01 -.170E+01 -.182E+01   -.810E+00 -.686E+00 -.857E+00
   0.117E+02 0.695E+01 0.720E+01   -.108E+02 -.628E+01 -.637E+01   -.883E+00 -.731E+00 -.859E+00
   0.124E+02 0.118E+02 0.151E+01   -.117E+02 -.103E+02 -.160E+01   -.769E+00 -.163E+01 0.114E+00
   -.188E+02 -.127E+02 -.176E+02   0.210E+02 0.131E+02 0.171E+02   -.214E+01 -.402E+00 0.495E+00
   -.155E+02 -.171E+02 -.214E+02   0.176E+02 0.176E+02 0.208E+02   -.210E+01 -.565E+00 0.627E+00
   -.226E+02 -.116E+02 -.121E+02   0.250E+02 0.115E+02 0.113E+02   -.236E+01 0.140E+00 0.721E+00
   -.191E+02 -.582E+01 -.225E+02   0.210E+02 0.582E+01 0.221E+02   -.185E+01 -.187E-02 0.441E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.212E+01 -.497E+00 0.699E+00
   -.192E+02 -.141E+02 -.171E+02   0.215E+02 0.145E+02 0.166E+02   -.220E+01 -.389E+00 0.457E+00
   -.170E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.207E+01 -.278E+00 0.389E+00
   -.187E+02 -.105E+02 -.190E+02   0.210E+02 0.106E+02 0.184E+02   -.226E+01 -.142E+00 0.600E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.114E+02 -.174E+02   0.280E+01 -.107E-01 -.603E+00
   0.212E+02 0.117E+02 0.181E+02   -.228E+02 -.118E+02 -.177E+02   0.162E+01 0.121E+00 -.469E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.217E+01 0.430E+00 -.591E+00
   0.187E+02 0.122E+02 0.179E+02   -.208E+02 -.126E+02 -.175E+02   0.200E+01 0.394E+00 -.446E+00
   -.171E+00 0.100E+02 0.190E+02   -.146E+01 -.104E+02 -.183E+02   0.161E+01 0.406E+00 -.738E+00
   0.185E+02 0.117E+02 0.179E+02   -.212E+02 -.115E+02 -.170E+02   0.262E+01 -.213E+00 -.923E+00
   0.179E+02 0.102E+02 0.179E+02   -.199E+02 -.105E+02 -.173E+02   0.201E+01 0.319E+00 -.612E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.114E+02 -.163E+02   0.219E+01 0.557E+00 -.650E+00
   -.698E+01 0.591E+01 -.234E+02   0.948E+01 -.545E+01 0.205E+02   -.247E+01 -.455E+00 0.287E+01
   0.576E+01 0.527E+01 -.385E+02   -.371E+01 -.536E+01 0.367E+02   -.203E+01 0.839E-01 0.176E+01
   -.965E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.199E+02   -.228E+01 -.897E-01 0.262E+01
   -.917E+01 0.866E+01 -.269E+02   0.114E+02 -.870E+01 0.243E+02   -.222E+01 0.418E-01 0.261E+01
   -.965E+01 0.662E+01 -.251E+02   0.113E+02 -.649E+01 0.231E+02   -.166E+01 -.128E+00 0.189E+01
   -.127E+02 0.753E+01 -.287E+02   0.149E+02 -.728E+01 0.257E+02   -.212E+01 -.243E+00 0.290E+01
   -.660E+01 0.103E+02 -.253E+02   0.899E+01 -.102E+02 0.226E+02   -.234E+01 -.943E-01 0.266E+01
   -.762E+01 0.955E+01 -.251E+02   0.998E+01 -.941E+01 0.225E+02   -.233E+01 -.125E+00 0.258E+01
   0.129E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.235E+02   0.242E+01 0.509E-01 -.260E+01
   0.910E+01 -.901E+01 0.235E+02   -.114E+02 0.901E+01 -.210E+02   0.229E+01 0.112E-02 -.247E+01
   0.988E+01 -.362E+01 0.256E+02   -.124E+02 0.287E+01 -.225E+02   0.246E+01 0.747E+00 -.303E+01
   0.613E+01 -.928E+01 0.270E+02   -.856E+01 0.893E+01 -.247E+02   0.239E+01 0.348E+00 -.224E+01
   0.198E+01 -.166E+02 0.247E+02   -.427E+01 0.165E+02 -.221E+02   0.225E+01 0.635E-01 -.253E+01
   0.708E+01 -.873E+01 0.232E+02   -.946E+01 0.878E+01 -.204E+02   0.234E+01 -.455E-01 -.272E+01
   0.650E+01 -.660E+01 0.249E+02   -.851E+01 0.637E+01 -.226E+02   0.198E+01 0.231E+00 -.232E+01
   0.778E+01 -.103E+02 0.280E+02   -.101E+02 0.949E+01 -.246E+02   0.224E+01 0.834E+00 -.336E+01
   0.199E+01 -.246E+02 0.565E+01   -.527E+01 0.231E+02 -.559E+01   0.322E+01 0.152E+01 -.640E-01
   0.539E+00 -.994E+01 -.158E+02   -.399E+01 0.800E+01 0.181E+02   0.340E+01 0.191E+01 -.225E+01
   0.891E+00 -.136E+02 -.112E+02   -.410E+01 0.117E+02 0.130E+02   0.316E+01 0.184E+01 -.180E+01
   0.129E+01 -.180E+02 -.131E+02   -.464E+01 0.159E+02 0.151E+02   0.330E+01 0.199E+01 -.192E+01
   0.330E+00 -.186E+02 -.117E+02   -.356E+01 0.166E+02 0.137E+02   0.318E+01 0.203E+01 -.198E+01
   0.130E+00 -.158E+02 -.146E+02   -.306E+01 0.140E+02 0.161E+02   0.289E+01 0.172E+01 -.145E+01
   0.406E+00 -.149E+02 -.113E+02   -.380E+01 0.130E+02 0.133E+02   0.335E+01 0.190E+01 -.203E+01
   0.109E+01 -.176E+02 -.121E+02   -.425E+01 0.157E+02 0.141E+02   0.311E+01 0.186E+01 -.191E+01
   0.995E+00 0.148E+02 0.140E+02   0.216E+01 -.129E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.102E+01 0.162E+02 0.112E+02   0.425E+01 -.142E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.137E+02 0.277E+02 0.212E+02   -.123E+02 -.264E+02 -.240E+02   -.143E+01 -.122E+01 0.266E+01
   -.816E+00 0.156E+02 0.127E+02   0.414E+01 -.139E+02 -.148E+02   -.328E+01 -.172E+01 0.203E+01
   -.293E+01 0.144E+02 0.133E+02   0.626E+01 -.124E+02 -.153E+02   -.327E+01 -.193E+01 0.197E+01
   -.182E+01 0.153E+02 0.760E+01   0.510E+01 -.133E+02 -.956E+01   -.322E+01 -.191E+01 0.192E+01
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 -----------------------------------------------------------------------------------------------
   0.140E+00 -.173E+01 0.156E+01   0.519E-12 0.104E-11 0.146E-12   0.369E+00 0.109E+01 -.109E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60037      2.71959      4.97765         0.003414      0.022440     -0.005567
      1.60963     -1.00044     11.88412        -0.003077     -0.000120      0.003088
      1.85378     10.11512      4.95418         0.017381     -0.012407     -0.000185
     -0.22006      6.48698     11.87356        -0.020168     -0.009249      0.002035
     10.92742      2.64909      4.98887         0.000072      0.000505      0.002869
      8.95019     -0.96678     11.85340         0.003311      0.014002     -0.006732
      9.10278     10.13046      4.99004        -0.012009     -0.008442      0.003016
      7.19902      6.46642     11.84047         0.026000     -0.016032      0.003615
     -0.06595      1.22889      1.91786        -0.002256     -0.004269      0.009593
     -2.03761     -2.43449      8.79687        -0.000037      0.001684      0.000726
     -1.86980      8.70647      1.87694         0.001575     -0.005167      0.000115
     -3.84846      5.08566      8.77887         0.002303     -0.001589     -0.005493
      7.27221      1.22737      1.91907         0.003826      0.001005      0.002967
      5.29552     -2.40769      8.81792         0.002337      0.001871      0.009289
      5.46957      8.73404      1.89200         0.001081     -0.001874     -0.002077
      3.48179      5.02670      8.76661         0.004764     -0.019141      0.000393
      1.85313     -5.25329     12.34239        -0.005359     -0.001752      0.003920
      2.03422      5.94974      5.47017        -0.000840      0.001597      0.001257
      0.05558      2.29429     12.33863         0.000925     -0.000743     -0.001124
     11.18769     -1.59449      5.45777        -0.000094      0.000672     -0.000018
      9.20405     -5.19910     12.34854         0.001481      0.001612     -0.001451
      9.36225      5.93528      5.46134         0.001743      0.002058     -0.000524
      7.38061      2.28251     12.34210        -0.000685      0.000857     -0.001034
     -0.29730      5.45124      1.41784        -0.000449     -0.001684     -0.002402
     -2.27949      1.81265      8.29875         0.000730     -0.000255      0.002012
     -2.12579     12.95790      1.38749        -0.001667     -0.002711     -0.002088
     -4.09175      9.30058      8.30054        -0.001078      0.002562     -0.000920
      7.02047      5.44417      1.42738         0.001654     -0.000262      0.000412
      5.04302      1.78430      8.30313         0.002242     -0.002520     -0.001681
      5.22583     12.96452      1.41884        -0.002991      0.000579     -0.001263
      3.23861      9.35967      8.26666         0.003628      0.005054      0.002961
      3.82964      5.40173      1.17102        -0.000310     -0.005071      0.004779
      1.84144      1.76418      8.06217         0.007538     -0.002076     -0.002076
      2.03038     12.90003      1.17062        -0.007342     -0.000407     -0.000589
      0.03077      9.28711      8.03856         0.001296      0.000918      0.005880
     11.15874      5.39674      1.16977         0.003510      0.001163     -0.004061
      9.18545      1.74687      8.06225        -0.006098      0.004954      0.004450
      9.34562     12.91566      1.16350         0.004768     -0.002754     -0.004955
      7.36857      9.24414      8.05986         0.000878      0.001691     -0.001476
     -0.28714     -1.50806      5.71842        -0.001048      0.003907      0.001991
     -2.26885     -5.16959     12.56595        -0.001531     -0.001226      0.002626
     -2.09558      5.98840      5.70447         0.004567      0.004902     -0.004397
     -4.07413      2.33753     12.58288        -0.016016      0.000711     -0.006528
      7.11586     -1.53061      5.71434         0.000605      0.001946      0.002323
      5.03266     -5.17127     12.60204        -0.005662      0.001650      0.003485
      5.22861      5.98512      5.71295        -0.001502     -0.000239     -0.000529
      3.24878      2.33966     12.58265         0.001751      0.000567     -0.002677
      3.77251      2.43046      1.05601        -0.005379     -0.005496      0.005018
      1.74610     -1.22201      8.03022        -0.001718     -0.003262     -0.001131
      1.97544      9.92550      1.07379        -0.000703     -0.002246     -0.001564
     -0.01748      6.29877      7.95641         0.000621      0.002432      0.000772
     11.09648      2.40114      1.08257         0.000835      0.001235     -0.002948
      9.17013     -1.23169      7.96631        -0.005433      0.004919      0.006462
      9.30231      9.92686      1.07463         0.010612      0.001686     -0.008823
      7.31461      6.26818      7.95593        -0.000675      0.008152      0.003138
     -0.23110      1.46920      5.80864         0.008469      0.003957     -0.007665
     -2.22355     -2.18770     12.67793        -0.000156     -0.005184      0.001180
     -2.05073      8.96716      5.80469         0.005778     -0.003208     -0.002694
     -4.02371      5.31501     12.67799        -0.001867     -0.003249     -0.001517
      7.08989      1.45165      5.81569        -0.006147     -0.004820      0.000028
      5.09897     -2.19392     12.69102        -0.001021      0.003145      0.000985
      5.29472      8.96898      5.79836         0.010800     -0.000771     -0.006815
      3.29313      5.31720     12.68325        -0.001417     -0.006354     -0.006604
      3.62198     -0.19454      2.67151        -0.010060     -0.003472     -0.001231
      1.63245     -3.85274      9.63513        -0.005704     -0.003838      0.000742
      1.83234      7.31886      2.74336         0.000833     -0.004131      0.000099
     -0.15170      3.69275      9.62367         0.004125     -0.001866      0.000103
     10.95646     -0.20609      2.74604         0.002375      0.001588      0.000621
      8.98279     -3.84337      9.60608         0.002680      0.004970     -0.000835
      9.15662      7.31527      2.74340         0.006164      0.001348      0.002928
      7.17384      3.65761      9.62522        -0.001139      0.000767      0.000639
     -0.09186      4.07393      4.13680         0.001647      0.002866     -0.001569
     -2.07536      0.42362     11.01188        -0.000293     -0.002159      0.002899
     -1.95492     11.56540      4.10711        -0.006392      0.000268     -0.017086
     -3.87906      7.92512     11.01282        -0.004756      0.000186      0.001348
      7.22659      4.06249      4.14478         0.006882      0.004661      0.005344
      5.24749      0.41337     11.02160         0.001491     -0.000717     -0.001667
      5.48198     11.57355      4.12480        -0.002227     -0.001048      0.002903
      3.40252      7.93171     11.02804         0.000743      0.001261      0.002799
     -1.79914     -1.97707      5.84275        -0.002915      0.000309     -0.001701
     -3.79740     -5.62109     12.70136        -0.000900      0.002135     -0.002261
     -3.62066      5.54543      5.84229         0.003107      0.005078     -0.000177
     -5.60106      1.89651     12.72002         0.002795      0.000634     -0.002075
      5.59869     -2.02372      5.87262         0.000075      0.006061      0.004582
      3.51865     -5.63858     12.73223        -0.003423      0.004496      0.006919
      3.69991      5.54753      5.85440        -0.000290     -0.000764     -0.001482
      1.72272      1.90038     12.71919         0.000491     -0.000426      0.000940
      5.35592      5.84070      1.03612         0.000410     -0.002888      0.003773
      3.37504      2.17805      7.92529         0.000441      0.001762     -0.001449
      3.55396     13.34639      1.04547         0.000372      0.002216     -0.000613
      1.56699      9.70841      7.90940         0.004536      0.004130      0.009109
     12.68476      5.83941      1.03390         0.001144      0.003412     -0.003562
     10.70471      2.20695      7.91217         0.004818      0.000895     -0.000536
     10.86877     13.36665      1.01191        -0.006599     -0.001374     -0.004991
      8.89174      9.69151      7.92637        -0.002781     -0.000453     -0.001204
      3.88952      1.36666      2.28553        -0.005675     -0.000934      0.006164
      1.83628     -2.26249      9.26414        -0.001315     -0.001432      0.001387
      2.09950      8.88403      2.31396         0.002759     -0.002633     -0.003165
      0.10200      5.26488      9.20491         0.002073     -0.002738     -0.001102
     11.22401      1.36192      2.31953        -0.001515     -0.002467      0.000812
      9.28085     -2.28502      9.20086         0.007718      0.006656      0.001107
      9.41987      8.88236      2.31332         0.000552     -0.002128     -0.000306
      7.44070      5.22142      9.19164        -0.000749      0.001386     -0.002049
     -0.34687      2.50648      4.56512        -0.002639      0.002058      0.003120
     -2.34238     -1.14243     11.44149         0.003165     -0.000765      0.001207
     -2.18930     10.01547      4.55998         0.005216      0.002531      0.002571
     -4.16022      6.36505     11.44767         0.002818     -0.002091     -0.004035
      6.96486      2.49619      4.57818         0.002233     -0.003433     -0.000817
      4.97433     -1.15094     11.45296        -0.001704      0.002133     -0.000054
      5.18809     10.01483      4.56033        -0.000806     -0.001333      0.000218
      3.18080      6.37471     11.43865        -0.006671      0.000459      0.000408
      5.03573      2.33607      0.10749        -0.005529     -0.007808      0.003395
      3.05238     -1.33778      7.11606        -0.001079     -0.006639      0.000335
      3.23508      9.86117      0.11216        -0.000621     -0.000394     -0.001230
      1.25073      6.22333      7.00342         0.001135      0.002337      0.001289
     12.34689      2.28748      0.10042        -0.004267     -0.002538     -0.000463
     10.41822     -1.32922      6.99595         0.004276      0.004774     -0.001805
     10.56404      9.84492      0.11599        -0.003635     -0.000253      0.003563
      8.56955      6.20040      6.98962         0.000821     -0.001292     -0.000706
     -1.48912      1.54606      6.76912        -0.001401      0.002842      0.005052
     -3.48355     -2.11841     13.64137        -0.000420     -0.003684     -0.003042
     -3.30667      9.04723      6.76595         0.002238      0.006431      0.000787
     -5.28853      5.38502     13.63437         0.002390     -0.000280     -0.003452
      5.82043      1.51135      6.76737         0.002923     -0.002316     -0.005045
      3.84589     -2.12550     13.65878        -0.000882      0.002625     -0.000632
      4.02639      9.06414      6.75263        -0.004094      0.000110      0.003874
      2.03105      5.41532     13.63392        -0.006583      0.000770      0.001927
      4.85654     -1.08420      2.12080        -0.004006     -0.001890     -0.003041
      2.87883     -4.67308      8.97022        -0.003516     -0.001841      0.007253
      3.05774      6.44579      2.11939         0.003925     -0.003992      0.005880
      1.08627      2.84032      8.98768         0.001120     -0.002493      0.003404
     12.18305     -1.07396      2.11486        -0.003457      0.004399      0.004480
     10.19304     -4.74817      9.00928        -0.002627      0.004346     -0.001288
     10.38372      6.43924      2.11827        -0.000634     -0.001176     -0.000373
      8.40315      2.78079      9.01399         0.008566     -0.001718     -0.003454
     -1.32370      4.94103      4.75774         0.000164      0.006622     -0.003078
     -3.30681      1.28939     11.63574        -0.000867     -0.003333      0.000223
     -3.09793     12.48888      4.77223         0.000871      0.005383     -0.001230
     -5.10187      8.81478     11.62556         0.004331     -0.007616     -0.000105
      5.99451      4.93039      4.76964        -0.000170     -0.001195     -0.001444
      4.02200      1.29408     11.63592        -0.002515      0.004708     -0.002035
      4.28099     12.47680      4.75420        -0.003802     -0.005312      0.002537
      2.20916      8.81307     11.65048        -0.004091     -0.000796      0.003243
      3.68919     -0.20590      4.29651        -0.004420     -0.001814      0.001205
      1.73731     -3.92520     11.22675        -0.004858     -0.001501      0.004750
      1.92002      7.27868      4.34295        -0.000604      0.000212      0.000056
     -0.06128      3.63312     11.22121         0.001056     -0.000592      0.000218
     11.04496     -0.25971      4.34241        -0.003193      0.001157     -0.001669
      9.03411     -3.90872     11.20820        -0.001162      0.001937     -0.002221
      9.24521      7.27020      4.34146         0.000486      0.000563     -0.002137
      7.25165      3.61873     11.22447        -0.001004      0.000612     -0.000548
     -0.17420      4.11592      2.53744         0.001192     -0.000546     -0.001467
     -2.15696      0.47486      9.41402        -0.000295     -0.001043     -0.001365
     -2.02184     11.63018      2.51894        -0.003511     -0.002825      0.003356
     -3.95874      7.96510      9.41538        -0.002210      0.000431     -0.001111
      7.13514      4.10734      2.54648         0.002018     -0.000691     -0.002153
      5.16601      0.45097      9.42222        -0.000987     -0.000010     -0.003012
      5.38143     11.62532      2.52858        -0.005457      0.001493     -0.000985
      3.39907      8.03342      9.42945         0.005298      0.009797      0.002230
      3.66936      3.89099      1.75593        -0.000429     -0.002488      0.006088
      1.65348      0.26468      8.67055         0.002835     -0.001980     -0.006038
      1.86012     11.39850      1.76325        -0.000861     -0.002011     -0.001301
     -0.13325      7.78125      8.62655         0.002233     -0.000083      0.002714
     11.01390      3.87991      1.74417         0.004517     -0.002311     -0.004434
      9.06112      0.23614      8.65255        -0.001672      0.001540      0.000139
      9.19884     11.40712      1.74605        -0.001436      0.003647     -0.001713
      7.20251      7.73862      8.64901        -0.002021     -0.002902     -0.002860
     -0.12146     -0.00686      5.12657        -0.003004      0.003626      0.002167
     -2.12333     -3.66021     11.98518         0.005448     -0.001169      0.000460
     -1.93472      7.49976      5.11930         0.003940      0.006368      0.002215
     -3.90840      3.84528     11.99615         0.001245     -0.003890     -0.001312
      7.20459     -0.02149      5.12627         0.007037     -0.000505     -0.001461
      5.20230     -3.67202     12.00855        -0.003113     -0.002639      0.002008
      5.38823      7.49296      5.12596         0.000737     -0.000380      0.000223
      3.40359      3.85204     11.99464        -0.001967      0.001406     -0.000612
      1.31251      4.54306      4.73286         0.000440      0.002295     -0.000741
     -0.66950      0.88846     11.60517         0.000504      0.000059      0.000777
     -0.49702     11.99395      4.68151         0.006124      0.005239     -0.006261
     -2.47037      8.37514     11.61173         0.000626     -0.002418     -0.000183
      8.63563      4.52833      4.72884        -0.001703     -0.000399     -0.001585
      6.65772      0.87356     11.60851        -0.001958      0.000733     -0.002619
      6.89447     12.02049      4.71624        -0.004032      0.000905      0.000319
      4.84061      8.41223     11.59223        -0.004560      0.000550      0.005339
      2.21164     -0.67522      2.12452        -0.000442      0.000413     -0.000429
      0.23540     -4.33226      9.03687         0.000288      0.000638      0.003634
      0.42262      6.85689      2.15663         0.003775     -0.002499     -0.001977
     -1.55467      3.22013      9.03184         0.000930     -0.001846      0.001139
      9.54762     -0.66291      2.15297        -0.000931     -0.001041     -0.001688
      7.56676     -4.28531      9.01392         0.000074      0.012168     -0.006489
      7.74709      6.85069      2.15912        -0.000932     -0.000466     -0.000460
      5.76683      3.19376      9.03149         0.002056     -0.002321     -0.003163
      1.17110      1.76795      6.57780        -0.000896      0.005464     -0.003117
     -0.82426     -1.88640     13.45013         0.000116     -0.004723      0.005967
     -0.64885      9.30957      6.55633         0.004701      0.003162      0.002407
     -2.62961      5.63383     13.45472         0.002515     -0.003145      0.002409
      8.48544      1.75507      6.59022         0.000414      0.002884     -0.000351
      6.50466     -1.89042     13.45000        -0.000464      0.001215     -0.001904
      6.68512      9.27191      6.58208        -0.004008      0.000081     -0.003314
      4.68954      5.64789     13.44232        -0.005849      0.002599      0.000770
      2.37425      2.11376      0.29093        -0.001327     -0.002408      0.003670
      0.39112     -1.53399      7.19788        -0.000983     -0.000175     -0.000603
      0.57593      9.61788      0.30552         0.003367     -0.002578      0.002780
     -1.40890      5.97604      7.18184         0.002255      0.002182     -0.000509
      9.69893      2.09314      0.31277        -0.005314      0.000080      0.003056
      7.77519     -1.54123      7.19633         0.003321      0.002127      0.001322
      7.90282      9.62601      0.30223        -0.000515     -0.000084     -0.002759
      5.91077      5.96323      7.19243        -0.000379     -0.001426     -0.002448
      3.85272     -1.58031      5.49145        -0.000491     -0.000485      0.000213
 -----------------------------------------------------------------------------------
    total drift:                                0.015131     -0.018875     -0.009840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19072084 eV

  energy  without entropy=    -2095.16251136  energy(sigma->0) =    -2095.17661610

 d Force = 0.1545841E-03[ 0.119E-03, 0.190E-03]  d Energy = 0.1555678E-03-0.984E-06
 d Force =-0.1037133E+00[-0.104E+00,-0.103E+00]  d Ewald  =-0.1037139E+00 0.582E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9400: real time      2.9523


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.491E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1065
 eigenvalue spectrum of G is  2.9591  0.2159  0.1444


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0253
    FEWALD:  cpu time      0.0131: real time      0.0132
    ORTHCH:  cpu time      0.6961: real time      0.7006
    POTLOK:  cpu time      2.9299: real time      2.9434
    EDDIAG:  cpu time     83.3004: real time     83.8138
    CHARGE:  cpu time      0.2565: real time      0.2579
 writing wavefunctions
     LOOP+:  cpu time   1589.8510: real time   1607.8294


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2440
    SETDIJ:  cpu time      2.6857: real time      2.6989
    TRIAL :  cpu time     85.3309: real time     85.8714
    CORREC:  cpu time     86.6355: real time     87.1812
    CHARGE:  cpu time      0.2629: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    175.1730: real time    176.2753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7720743E-03  (-0.7179192E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855622 magnetization       3.5729012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.40327991
  -exchange      EXHF   =      4799.98114857
  -V(xc)+E(xc)   XCENC  =      1967.01125172
  PAW double counting   =    318907.57891338  -318030.06461106
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25265148
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18994808 eV

  energy without entropy =    -2095.16173860  energy(sigma->0) =    -2095.17584334
  exchange ACFDT corr.  =        -0.62049572  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2461
    SETDIJ:  cpu time      2.6951: real time      2.7072
    TRIAL :  cpu time     85.3030: real time     85.8274
    CORREC:  cpu time     86.6733: real time     87.2337
    CHARGE:  cpu time      0.2588: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.1870: real time    176.2887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7206651E-03  (-0.1556373E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855798 magnetization       3.5729179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.44438929
  -exchange      EXHF   =      4799.98197786
  -V(xc)+E(xc)   XCENC  =      1967.01166576
  PAW double counting   =    318908.08429624  -318030.56889191
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21460811
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19066874 eV

  energy without entropy =    -2095.16245926  energy(sigma->0) =    -2095.17656400
  exchange ACFDT corr.  =        -0.62058495  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2457
    SETDIJ:  cpu time      2.6908: real time      2.7030
    TRIAL :  cpu time     85.4044: real time     85.9470
    CORREC:  cpu time     86.7687: real time     87.3006
    CHARGE:  cpu time      0.2589: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.3678: real time    176.4651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1557473E-03  (-0.2450565E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855845 magnetization       3.5729119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.44097331
  -exchange      EXHF   =      4799.98145969
  -V(xc)+E(xc)   XCENC  =      1967.01136688
  PAW double counting   =    318908.36092335  -318030.84629749
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21658431
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19082449 eV

  energy without entropy =    -2095.16261501  energy(sigma->0) =    -2095.17671975
  exchange ACFDT corr.  =        -0.62056739  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2464
    SETDIJ:  cpu time      2.6951: real time      2.7073
    TRIAL :  cpu time    123.0002: real time    124.0459
    CORREC:  cpu time     90.4444: real time     91.3801
    CHARGE:  cpu time      0.2498: real time      0.2513
    --------------------------------------------
      LOOP:  cpu time    216.6460: real time    218.6442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2442275E-04  (-0.6061627E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855887 magnetization       3.5729179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.44023568
  -exchange      EXHF   =      4799.98188527
  -V(xc)+E(xc)   XCENC  =      1967.01149996
  PAW double counting   =    318908.38212007  -318030.86700380
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21839545
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19084891 eV

  energy without entropy =    -2095.16263943  energy(sigma->0) =    -2095.17674417
  exchange ACFDT corr.  =        -0.62056068  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2459
    SETDIJ:  cpu time      2.6960: real time      2.7080
    TRIAL :  cpu time     85.5638: real time     86.0237
    CORREC:  cpu time     86.6484: real time     87.1322
    CHARGE:  cpu time      0.2584: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.4121: real time    176.3827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6027740E-05  (-0.1654466E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855931 magnetization       3.5729238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.43950123
  -exchange      EXHF   =      4799.98200823
  -V(xc)+E(xc)   XCENC  =      1967.01153184
  PAW double counting   =    318908.46842554  -318030.95328349
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21931653
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19085494 eV

  energy without entropy =    -2095.16264546  energy(sigma->0) =    -2095.17675020
  exchange ACFDT corr.  =        -0.62056238  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2451
    SETDIJ:  cpu time      2.6934: real time      2.7046
    TRIAL :  cpu time     85.8783: real time     86.3164
    CORREC:  cpu time     86.7669: real time     87.2181
    CHARGE:  cpu time      0.2588: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.8481: real time    176.7540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633878E-05  (-0.5710406E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855924 magnetization       3.5729260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.43941077
  -exchange      EXHF   =      4799.98205940
  -V(xc)+E(xc)   XCENC  =      1967.01154639
  PAW double counting   =    318908.57835010  -318031.06329194
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21939046
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19085657 eV

  energy without entropy =    -2095.16264710  energy(sigma->0) =    -2095.17675184
  exchange ACFDT corr.  =        -0.62056348  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2452
    SETDIJ:  cpu time      2.6916: real time      2.7021
    TRIAL :  cpu time     85.7243: real time     86.1657
    CORREC:  cpu time     87.0792: real time     87.5363
    EDDIAG:  cpu time     83.2468: real time     83.6775
    CHARGE:  cpu time      0.2944: real time      0.2956
    --------------------------------------------
      LOOP:  cpu time    259.2917: real time    260.6358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5625980E-06  (-0.2216312E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855895 magnetization       3.5729257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.79022891
  -Hartree energ DENC   =    -27113.43896779
  -exchange      EXHF   =      4799.98205872
  -V(xc)+E(xc)   XCENC  =      1967.01153666
  PAW double counting   =    318908.61353392  -318031.09848978
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21980304
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19085714 eV

  energy without entropy =    -2095.16264766  energy(sigma->0) =    -2095.17675240
  exchange ACFDT corr.  =        -0.62056358  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9642


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2714       2  -5.0974       3  -5.2808       4  -5.1694       5  -5.1282
       6  -5.1737       7  -5.1367       8  -5.2735       9  -5.2534      10  -5.1532
      11  -5.1702      12  -5.0945      13  -5.1956      14  -5.2125      15  -5.1121
      16  -5.2696      17 -70.7254      18 -70.7494      19 -70.6987      20 -70.7319
      21 -71.2047      22 -70.6931      23 -70.7066      24 -70.7342      25 -70.6924
      26 -70.8869      27 -70.7360      28 -70.7029      29 -70.7384      30 -70.7814
      31 -71.0773      32 -81.9796      33 -82.0294      34 -82.0842      35 -82.0977
      36 -82.0048      37 -81.9658      38 -82.0290      39 -82.0190      40 -82.0975
      41 -82.0812      42 -81.9724      43 -81.9487      44 -82.0689      45 -82.1546
      46 -81.9890      47 -81.9816      48 -82.0586      49 -82.1360      50 -81.9653
      51 -81.9922      52 -82.1418      53 -81.9942      54 -81.9562      55 -81.9606
      56 -81.9811      57 -81.9787      58 -82.0899      59 -82.0111      60 -81.9994
      61 -81.9864      62 -82.0425      63 -82.1278      64 -82.0217      65 -81.6587
      66 -81.6284      67 -81.6202      68 -81.6590      69 -81.8216      70 -81.6066
      71 -81.6201      72 -81.6284      73 -81.5759      74 -82.0617      75 -81.6555
      76 -81.6164      77 -81.6233      78 -81.6643      79 -82.2841      80 -63.4579
      81 -63.6298      82 -63.3768      83 -63.3895      84 -63.8204      85 -63.5202
      86 -63.4325      87 -63.3813      88 -63.3950      89 -63.4471      90 -63.4790
      91 -63.6039      92 -63.4220      93 -63.3777      94 -63.4980      95 -63.4275
      96 -64.5117      97 -64.3308      98 -64.2396      99 -64.2364     100 -64.3120
     101 -64.3603     102 -64.2151     103 -64.2338     104 -64.2425     105 -64.2085
     106 -64.5630     107 -64.2698     108 -64.2399     109 -64.2465     110 -64.2924
     111 -64.6639     112 -63.3824     113 -63.8693     114 -63.2974     115 -63.3446
     116 -63.7214     117 -63.3462     118 -63.2937     119 -63.2959     120 -63.3071
     121 -63.3306     122 -63.3780     123 -63.4099     124 -63.3493     125 -63.3081
     126 -63.4828     127 -63.4081     128 -64.3886     129 -64.2010     130 -64.1211
     131 -64.1484     132 -64.1601     133 -64.2382     134 -64.1223     135 -64.1065
     136 -64.1115     137 -64.0800     138 -64.4334     139 -64.1864     140 -64.1257
     141 -64.1170     142 -64.2081     143 -64.5700     144 -64.2977     145 -63.1043
     146 -63.1137     147 -63.0815     148 -63.1145     149 -63.4521     150 -63.0611
     151 -63.0917     152 -63.1045     153 -63.0448     154 -63.4070     155 -63.1053
     156 -63.0771     157 -63.1004     158 -63.1287     159 -64.1022     160 -64.1799
     161 -64.2632     162 -64.1769     163 -64.1791     164 -64.2232     165 -64.1446
     166 -64.1396     167 -64.1526     168 -64.2005     169 -64.1715     170 -64.1630
     171 -64.1249     172 -64.2150     173 -64.2196     174 -64.1549     175 -64.1991
     176 -63.0996     177 -63.0353     178 -64.3612     179 -63.1243     180 -63.0594
     181 -63.0750     182 -63.1164     183 -64.5877     184 -63.3978     185 -63.1087
     186 -63.0877     187 -63.0570     188 -63.1169     189 -63.3510     190 -63.0500
     191 -63.0957     192 -64.2418     193 -64.2112     194 -64.3098     195 -64.2901
     196 -64.2170     197 -64.2152     198 -64.2609     199 -64.3104     200 -64.3017
     201 -64.3774     202 -64.1895     203 -64.2015     204 -64.3734     205 -64.2815
     206 -64.1933     207 -64.2081     208 -42.7065



 E-fermi :  -1.2600     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2372638539

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8180      1.00000
      2     -23.7530      1.00000
      3     -23.7165      1.00000
      4     -23.6949      1.00000
      5     -23.5947      1.00000
      6     -23.5858      1.00000
      7     -23.5536      1.00000
      8     -23.5491      1.00000
      9     -23.4678      1.00000
     10     -23.3762      1.00000
     11     -23.3371      1.00000
     12     -23.2862      1.00000
     13     -23.2722      1.00000
     14     -23.2545      1.00000
     15     -23.2449      1.00000
     16     -23.2241      1.00000
     17     -23.0493      1.00000
     18     -23.0287      1.00000
     19     -23.0142      1.00000
     20     -22.9961      1.00000
     21     -22.9905      1.00000
     22     -22.9821      1.00000
     23     -22.9629      1.00000
     24     -22.9565      1.00000
     25     -22.9519      1.00000
     26     -22.9445      1.00000
     27     -22.9294      1.00000
     28     -22.9253      1.00000
     29     -22.7024      1.00000
     30     -22.6206      1.00000
     31     -22.5767      1.00000
     32     -22.5476      1.00000
     33     -22.4489      1.00000
     34     -22.3997      1.00000
     35     -22.3700      1.00000
     36     -22.3442      1.00000
     37     -22.3382      1.00000
     38     -22.3369      1.00000
     39     -22.3159      1.00000
     40     -22.3103      1.00000
     41     -22.2973      1.00000
     42     -22.2883      1.00000
     43     -22.2734      1.00000
     44     -22.2592      1.00000
     45     -22.1402      1.00000
     46     -21.9756      1.00000
     47     -21.9397      1.00000
     48     -21.9052      1.00000
     49     -21.8626      1.00000
     50     -21.8551      1.00000
     51     -21.8545      1.00000
     52     -21.8322      1.00000
     53     -21.8214      1.00000
     54     -21.8168      1.00000
     55     -21.8160      1.00000
     56     -21.8140      1.00000
     57     -21.8083      1.00000
     58     -21.7979      1.00000
     59     -21.7952      1.00000
     60     -21.7890      1.00000
     61     -21.7870      1.00000
     62     -21.7758      1.00000
     63     -21.7621      1.00000
     64     -21.7552      1.00000
     65     -21.7470      1.00000
     66     -21.7433      1.00000
     67     -21.7350      1.00000
     68     -21.5993      1.00000
     69     -21.5817      1.00000
     70     -21.5198      1.00000
     71     -21.4949      1.00000
     72     -21.4801      1.00000
     73     -21.4492      1.00000
     74     -21.4364      1.00000
     75     -21.4110      1.00000
     76     -21.4034      1.00000
     77     -21.3839      1.00000
     78     -21.3729      1.00000
     79     -21.3631      1.00000
     80     -21.3558      1.00000
     81     -21.3238      1.00000
     82     -21.3182      1.00000
     83     -21.2865      1.00000
     84     -21.2851      1.00000
     85     -21.2788      1.00000
     86     -21.2648      1.00000
     87     -21.2372      1.00000
     88     -21.1531      1.00000
     89     -21.1438      1.00000
     90     -21.0872      1.00000
     91     -21.0802      1.00000
     92     -21.0689      1.00000
     93     -21.0494      1.00000
     94     -21.0454      1.00000
     95     -21.0295      1.00000
     96     -21.0119      1.00000
     97     -21.0004      1.00000
     98     -20.9877      1.00000
     99     -20.9819      1.00000
    100     -20.9745      1.00000
    101     -20.9702      1.00000
    102     -20.9614      1.00000
    103     -20.9548      1.00000
    104     -20.9526      1.00000
    105     -20.9319      1.00000
    106     -20.9140      1.00000
    107     -20.9121      1.00000
    108     -20.9052      1.00000
    109     -20.8946      1.00000
    110     -20.8856      1.00000
    111     -20.8787      1.00000
    112     -20.8767      1.00000
    113     -20.8710      1.00000
    114     -20.8690      1.00000
    115     -20.8331      1.00000
    116     -20.8203      1.00000
    117     -20.7327      1.00000
    118     -20.7275      1.00000
    119     -20.6948      1.00000
    120     -20.6829      1.00000
    121     -20.6536      1.00000
    122     -20.6476      1.00000
    123     -20.5439      1.00000
    124     -20.5429      1.00000
    125     -20.5202      1.00000
    126     -20.5115      1.00000
    127     -20.4812      1.00000
    128     -20.4732      1.00000
    129     -13.5583      1.00000
    130     -13.5553      1.00000
    131     -13.5496      1.00000
    132     -13.5417      1.00000
    133     -13.5312      1.00000
    134     -13.5306      1.00000
    135     -13.5229      1.00000
    136     -13.5197      1.00000
    137     -13.5125      1.00000
    138     -13.5007      1.00000
    139     -13.4982      1.00000
    140     -13.4933      1.00000
    141     -13.4873      1.00000
    142     -13.4842      1.00000
    143     -13.4780      1.00000
    144     -13.4753      1.00000
    145     -13.4666      1.00000
    146     -13.4577      1.00000
    147     -13.4569      1.00000
    148     -13.4536      1.00000
    149     -13.4506      1.00000
    150     -13.4480      1.00000
    151     -13.4355      1.00000
    152     -13.4290      1.00000
    153     -13.4262      1.00000
    154     -13.4252      1.00000
    155     -13.4213      1.00000
    156     -13.4174      1.00000
    157     -13.4083      1.00000
    158     -13.4061      1.00000
    159     -13.3965      1.00000
    160     -13.3928      1.00000
    161     -13.3897      1.00000
    162     -13.3849      1.00000
    163     -13.3830      1.00000
    164     -13.3784      1.00000
    165     -13.3744      1.00000
    166     -13.3735      1.00000
    167     -13.3728      1.00000
    168     -13.3689      1.00000
    169     -13.3561      1.00000
    170     -13.3518      1.00000
    171     -13.3482      1.00000
    172     -13.3374      1.00000
    173     -13.3326      1.00000
    174     -13.3181      1.00000
    175     -13.3032      1.00000
    176     -13.2986      1.00000
    177     -11.5762      1.00000
    178     -11.4700      1.00000
    179     -11.3954      1.00000
    180     -11.3698      1.00000
    181     -10.9640      1.00000
    182     -10.9549      1.00000
    183     -10.8618      1.00000
    184     -10.8388      1.00000
    185     -10.8208      1.00000
    186     -10.8042      1.00000
    187     -10.7502      1.00000
    188     -10.7179      1.00000
    189     -10.6774      1.00000
    190     -10.6046      1.00000
    191     -10.5688      1.00000
    192     -10.5214      1.00000
    193     -10.2150      1.00000
    194     -10.1573      1.00000
    195     -10.1254      1.00000
    196     -10.0990      1.00000
    197     -10.0407      1.00000
    198     -10.0018      1.00000
    199      -9.9664      1.00000
    200      -9.9629      1.00000
    201      -9.9321      1.00000
    202      -9.8324      1.00000
    203      -9.8040      1.00000
    204      -9.7726      1.00000
    205      -9.5476      1.00000
    206      -9.4772      1.00000
    207      -9.3142      1.00000
    208      -9.2652      1.00000
    209      -9.0654      1.00000
    210      -9.0415      1.00000
    211      -9.0252      1.00000
    212      -8.9341      1.00000
    213      -8.8915      1.00000
    214      -8.8444      1.00000
    215      -8.8342      1.00000
    216      -8.8076      1.00000
    217      -8.8065      1.00000
    218      -8.7811      1.00000
    219      -8.7599      1.00000
    220      -8.7440      1.00000
    221      -8.6407      1.00000
    222      -8.5755      1.00000
    223      -8.4734      1.00000
    224      -8.4027      1.00000
    225      -8.3552      1.00000
    226      -8.1992      1.00000
    227      -8.1865      1.00000
    228      -8.1442      1.00000
    229      -8.0598      1.00000
    230      -8.0377      1.00000
    231      -7.9917      1.00000
    232      -7.9834      1.00000
    233      -7.9714      1.00000
    234      -7.9468      1.00000
    235      -7.9118      1.00000
    236      -7.8998      1.00000
    237      -7.8891      1.00000
    238      -7.8612      1.00000
    239      -7.8385      1.00000
    240      -7.8198      1.00000
    241      -7.8053      1.00000
    242      -7.7854      1.00000
    243      -7.7720      1.00000
    244      -7.7162      1.00000
    245      -7.7137      1.00000
    246      -7.6905      1.00000
    247      -7.6635      1.00000
    248      -7.6380      1.00000
    249      -7.5908      1.00000
    250      -7.5541      1.00000
    251      -7.5384      1.00000
    252      -7.5258      1.00000
    253      -7.5159      1.00000
    254      -7.4691      1.00000
    255      -7.4461      1.00000
    256      -7.4038      1.00000
    257      -7.3980      1.00000
    258      -7.3920      1.00000
    259      -7.3413      1.00000
    260      -7.3325      1.00000
    261      -7.2828      1.00000
    262      -7.2021      1.00000
    263      -6.8891      1.00000
    264      -6.8550      1.00000
    265      -6.8346      1.00000
    266      -6.8012      1.00000
    267      -6.7748      1.00000
    268      -6.7707      1.00000
    269      -6.7431      1.00000
    270      -6.7364      1.00000
    271      -6.7011      1.00000
    272      -6.6951      1.00000
    273      -6.6765      1.00000
    274      -6.6535      1.00000
    275      -6.6402      1.00000
    276      -6.5978      1.00000
    277      -6.5956      1.00000
    278      -6.5677      1.00000
    279      -6.5498      1.00000
    280      -6.5434      1.00000
    281      -6.5170      1.00000
    282      -6.4838      1.00000
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    768      12.3679      0.00000
 Fermi energy:        -1.2599672500

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7829      1.00000
      2     -23.7498      1.00000
      3     -23.7180      1.00000
      4     -23.6894      1.00000
      5     -23.5882      1.00000
      6     -23.5842      1.00000
      7     -23.5534      1.00000
      8     -23.5449      1.00000
      9     -23.4168      1.00000
     10     -23.3845      1.00000
     11     -23.3418      1.00000
     12     -23.2831      1.00000
     13     -23.2654      1.00000
     14     -23.2507      1.00000
     15     -23.2412      1.00000
     16     -23.2202      1.00000
     17     -23.0404      1.00000
     18     -23.0215      1.00000
     19     -23.0071      1.00000
     20     -22.9991      1.00000
     21     -22.9923      1.00000
     22     -22.9775      1.00000
     23     -22.9584      1.00000
     24     -22.9544      1.00000
     25     -22.9493      1.00000
     26     -22.9410      1.00000
     27     -22.9265      1.00000
     28     -22.9202      1.00000
     29     -22.6380      1.00000
     30     -22.6158      1.00000
     31     -22.5772      1.00000
     32     -22.5423      1.00000
     33     -22.4315      1.00000
     34     -22.3839      1.00000
     35     -22.3608      1.00000
     36     -22.3409      1.00000
     37     -22.3333      1.00000
     38     -22.3321      1.00000
     39     -22.3120      1.00000
     40     -22.3084      1.00000
     41     -22.2992      1.00000
     42     -22.2863      1.00000
     43     -22.2731      1.00000
     44     -22.2505      1.00000
     45     -21.9668      1.00000
     46     -21.9468      1.00000
     47     -21.9114      1.00000
     48     -21.8636      1.00000
     49     -21.8615      1.00000
     50     -21.8500      1.00000
     51     -21.8387      1.00000
     52     -21.8215      1.00000
     53     -21.8176      1.00000
     54     -21.8159      1.00000
     55     -21.8140      1.00000
     56     -21.8091      1.00000
     57     -21.7975      1.00000
     58     -21.7951      1.00000
     59     -21.7888      1.00000
     60     -21.7869      1.00000
     61     -21.7751      1.00000
     62     -21.7582      1.00000
     63     -21.7470      1.00000
     64     -21.7432      1.00000
     65     -21.7367      1.00000
     66     -21.7350      1.00000
     67     -21.6094      1.00000
     68     -21.5745      1.00000
     69     -21.5399      1.00000
     70     -21.4899      1.00000
     71     -21.4688      1.00000
     72     -21.4458      1.00000
     73     -21.4252      1.00000
     74     -21.4115      1.00000
     75     -21.3820      1.00000
     76     -21.3699      1.00000
     77     -21.3645      1.00000
     78     -21.3261      1.00000
     79     -21.3222      1.00000
     80     -21.2864      1.00000
     81     -21.2834      1.00000
     82     -21.2725      1.00000
     83     -21.2482      1.00000
     84     -21.2256      1.00000
     85     -21.1681      1.00000
     86     -21.1638      1.00000
     87     -21.1424      1.00000
     88     -21.1251      1.00000
     89     -21.0970      1.00000
     90     -21.0772      1.00000
     91     -21.0679      1.00000
     92     -21.0625      1.00000
     93     -21.0452      1.00000
     94     -21.0432      1.00000
     95     -21.0109      1.00000
     96     -21.0005      1.00000
     97     -20.9974      1.00000
     98     -20.9820      1.00000
     99     -20.9759      1.00000
    100     -20.9728      1.00000
    101     -20.9699      1.00000
    102     -20.9601      1.00000
    103     -20.9523      1.00000
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    698      11.0533      0.00000
    699      11.1303      0.00000
    700      11.1798      0.00000
    701      11.1816      0.00000
    702      11.1990      0.00000
    703      11.2143      0.00000
    704      11.2258      0.00000
    705      11.2402      0.00000
    706      11.2741      0.00000
    707      11.2768      0.00000
    708      11.3139      0.00000
    709      11.3510      0.00000
    710      11.3831      0.00000
    711      11.4058      0.00000
    712      11.4181      0.00000
    713      11.4274      0.00000
    714      11.4307      0.00000
    715      11.4741      0.00000
    716      11.4889      0.00000
    717      11.5117      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5396      0.00000
    721      11.5534      0.00000
    722      11.6022      0.00000
    723      11.6072      0.00000
    724      11.6363      0.00000
    725      11.6525      0.00000
    726      11.6594      0.00000
    727      11.6781      0.00000
    728      11.6949      0.00000
    729      11.7541      0.00000
    730      11.7572      0.00000
    731      11.8081      0.00000
    732      11.8195      0.00000
    733      11.8447      0.00000
    734      11.8578      0.00000
    735      11.8599      0.00000
    736      11.8615      0.00000
    737      11.8720      0.00000
    738      11.8776      0.00000
    739      11.9163      0.00000
    740      11.9311      0.00000
    741      11.9415      0.00000
    742      11.9582      0.00000
    743      11.9659      0.00000
    744      11.9727      0.00000
    745      12.0021      0.00000
    746      12.0057      0.00000
    747      12.0195      0.00000
    748      12.0279      0.00000
    749      12.0383      0.00000
    750      12.0433      0.00000
    751      12.0628      0.00000
    752      12.0840      0.00000
    753      12.0931      0.00000
    754      12.0996      0.00000
    755      12.1307      0.00000
    756      12.1403      0.00000
    757      12.1569      0.00000
    758      12.1643      0.00000
    759      12.1745      0.00000
    760      12.2143      0.00000
    761      12.2233      0.00000
    762      12.2277      0.00000
    763      12.2404      0.00000
    764      12.2447      0.00000
    765      12.2732      0.00000
    766      12.2805      0.00000
    767      12.3130      0.00000
    768      12.3780      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.754   0.049  -0.147  -0.766  -0.055   0.135  -0.025   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.049   2.584  -0.011  -0.055  -0.608   0.008  -0.073   0.001  -0.005   0.023  -0.017   0.001  -0.005
 -0.147  -0.011   2.518   0.135   0.008  -0.545   0.043  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.766  -0.055   0.135   0.788   0.062  -0.122   0.029   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.608   0.008   0.062   0.643  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.025  -0.073   0.043   0.029   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.017  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.097
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.779   6.957
--------------------------------------------------
tot        238.817 628.522   6.281 873.620



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.803

    FORLOC:  cpu time      0.0169: real time      0.0170
    FORHF :  cpu time    174.9572: real time    176.0016
    FORNL :  cpu time      0.6765: real time      0.6796
    STRESS:  cpu time      2.0955: real time      2.1060
    FORCOR:  cpu time      0.2121: real time      0.2131
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.42058-13339.73034-14529.30098   331.37144  -223.06021   894.30289
  Hartree  8697.76884  9746.60421  8669.06573   207.95805  -170.36419   710.30482
  E(xc)   -3261.09423 -3257.02103 -3259.95429    -0.99704    -0.05669     0.28553
  Local  -10023.71053-12226.88891 -9959.67266  -534.56034   398.00991 -1600.99197
  n-local  -530.33434  -581.82519  -550.37635    13.05682     0.03387    -3.28949
  augment   651.95403   657.58747   653.56609    -3.82818     0.21773    -0.84085
  Kinetic 19621.55090 19629.85984 19621.26992   -10.62574     7.46088    -1.48654
  Fock    -3082.95905 -3078.52506 -3082.26479     0.35831    -1.33308     0.93585
  -------------------------------------------------------------------------------------
  Total     -49.02457   -52.71863   -40.44696     2.73333    10.90822    -0.77976
  in kB     -25.91638   -27.86921   -21.38191     1.44495     5.76653    -0.41221
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.346E+01 -.110E+02 0.315E+02   -.383E+01 0.113E+02 -.310E+02   0.277E+00 -.205E+00 -.441E+00
   0.233E+01 -.581E+01 0.205E+02   -.269E+01 0.557E+01 -.200E+02   0.261E+00 0.184E+00 -.372E+00
   -.336E+00 0.797E+01 0.280E+02   0.387E+00 -.875E+01 -.276E+02   -.243E-01 0.560E+00 -.279E+00
   -.275E+01 -.107E+02 0.311E+02   0.227E+01 0.103E+02 -.305E+02   0.336E+00 0.329E+00 -.396E+00
   0.428E+01 -.677E+01 0.315E+02   -.456E+01 0.656E+01 -.308E+02   0.208E+00 0.161E+00 -.455E+00
   0.517E+01 0.301E+01 0.239E+02   -.547E+01 -.296E+01 -.234E+02   0.222E+00 -.250E-01 -.393E+00
   0.179E+01 -.550E+01 0.285E+02   -.230E+01 0.511E+01 -.280E+02   0.366E+00 0.282E+00 -.384E+00
   0.171E+02 -.161E+02 0.263E+02   -.170E+02 0.153E+02 -.259E+02   -.984E-01 0.565E+00 -.344E+00
   0.122E+00 0.192E+01 -.193E+02   0.118E+00 -.160E+01 0.190E+02   -.178E+00 -.237E+00 0.255E+00
   -.919E+00 0.865E+01 -.276E+02   0.118E+01 -.834E+01 0.271E+02   -.192E+00 -.231E+00 0.339E+00
   -.293E+01 0.687E+01 -.284E+02   0.323E+01 -.683E+01 0.277E+02   -.219E+00 -.381E-01 0.512E+00
   -.364E+01 0.485E+01 -.258E+02   0.396E+01 -.460E+01 0.252E+02   -.234E+00 -.185E+00 0.404E+00
   -.704E+01 0.254E+01 -.224E+02   0.741E+01 -.218E+01 0.219E+02   -.275E+00 -.261E+00 0.340E+00
   -.151E+02 0.156E+02 -.481E+02   0.154E+02 -.151E+02 0.478E+02   -.164E+00 -.332E+00 0.267E+00
   -.412E+01 0.749E+01 -.266E+02   0.447E+01 -.724E+01 0.260E+02   -.253E+00 -.191E+00 0.412E+00
   -.283E+01 -.112E+02 -.334E+02   0.322E+01 0.108E+02 0.327E+02   -.288E+00 0.214E+00 0.525E+00
   -.134E+02 -.489E+01 -.568E+01   0.126E+02 0.453E+01 0.483E+01   0.890E+00 0.392E+00 0.897E+00
   -.112E+02 -.778E+01 -.678E+01   0.105E+02 0.709E+01 0.592E+01   0.764E+00 0.752E+00 0.891E+00
   -.122E+02 -.721E+01 -.601E+01   0.114E+02 0.647E+01 0.523E+01   0.793E+00 0.803E+00 0.812E+00
   -.113E+02 -.761E+01 -.465E+01   0.108E+02 0.698E+01 0.397E+01   0.551E+00 0.694E+00 0.707E+00
   -.119E+02 -.572E+01 -.641E+01   0.118E+02 0.618E+01 0.612E+01   0.410E-01 -.457E+00 0.292E+00
   -.121E+02 -.612E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.785E+00 0.693E+00 0.822E+00
   -.114E+02 -.676E+01 -.571E+01   0.106E+02 0.613E+01 0.500E+01   0.800E+00 0.690E+00 0.738E+00
   0.127E+02 0.816E+01 0.645E+01   -.119E+02 -.750E+01 -.564E+01   -.795E+00 -.721E+00 -.848E+00
   0.129E+02 0.540E+01 0.561E+01   -.121E+02 -.480E+01 -.483E+01   -.802E+00 -.657E+00 -.812E+00
   0.147E+02 0.719E+01 0.906E+01   -.141E+02 -.649E+01 -.875E+01   -.565E+00 -.765E+00 -.325E+00
   0.130E+02 0.863E+01 0.560E+01   -.123E+02 -.797E+01 -.473E+01   -.772E+00 -.723E+00 -.906E+00
   0.116E+02 0.702E+01 0.493E+01   -.108E+02 -.633E+01 -.419E+01   -.849E+00 -.753E+00 -.772E+00
   0.959E+01 0.233E+01 0.265E+01   -.882E+01 -.171E+01 -.183E+01   -.812E+00 -.684E+00 -.861E+00
   0.117E+02 0.696E+01 0.719E+01   -.108E+02 -.628E+01 -.637E+01   -.882E+00 -.731E+00 -.857E+00
   0.124E+02 0.118E+02 0.150E+01   -.117E+02 -.103E+02 -.160E+01   -.768E+00 -.163E+01 0.115E+00
   -.188E+02 -.127E+02 -.176E+02   0.210E+02 0.131E+02 0.171E+02   -.214E+01 -.397E+00 0.486E+00
   -.155E+02 -.171E+02 -.214E+02   0.176E+02 0.176E+02 0.208E+02   -.211E+01 -.562E+00 0.625E+00
   -.226E+02 -.116E+02 -.121E+02   0.250E+02 0.115E+02 0.114E+02   -.235E+01 0.134E+00 0.723E+00
   -.191E+02 -.583E+01 -.225E+02   0.210E+02 0.583E+01 0.221E+02   -.185E+01 -.102E-03 0.441E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.212E+01 -.500E+00 0.702E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.166E+02   -.219E+01 -.394E+00 0.451E+00
   -.169E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.208E+01 -.272E+00 0.394E+00
   -.187E+02 -.105E+02 -.190E+02   0.210E+02 0.106E+02 0.184E+02   -.227E+01 -.145E+00 0.600E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.114E+02 -.174E+02   0.280E+01 -.173E-01 -.612E+00
   0.212E+02 0.117E+02 0.182E+02   -.229E+02 -.118E+02 -.177E+02   0.162E+01 0.120E+00 -.470E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.216E+01 0.433E+00 -.589E+00
   0.187E+02 0.122E+02 0.179E+02   -.207E+02 -.126E+02 -.175E+02   0.203E+01 0.389E+00 -.437E+00
   -.170E+00 0.100E+02 0.190E+02   -.146E+01 -.104E+02 -.183E+02   0.161E+01 0.403E+00 -.737E+00
   0.185E+02 0.118E+02 0.179E+02   -.212E+02 -.115E+02 -.170E+02   0.263E+01 -.213E+00 -.924E+00
   0.179E+02 0.102E+02 0.179E+02   -.199E+02 -.105E+02 -.173E+02   0.202E+01 0.318E+00 -.615E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.163E+02   0.219E+01 0.559E+00 -.651E+00
   -.697E+01 0.589E+01 -.234E+02   0.947E+01 -.544E+01 0.205E+02   -.248E+01 -.448E+00 0.287E+01
   0.576E+01 0.528E+01 -.385E+02   -.372E+01 -.537E+01 0.367E+02   -.203E+01 0.829E-01 0.177E+01
   -.965E+01 0.123E+02 -.225E+02   0.120E+02 -.122E+02 0.199E+02   -.227E+01 -.860E-01 0.262E+01
   -.917E+01 0.866E+01 -.269E+02   0.114E+02 -.870E+01 0.243E+02   -.222E+01 0.406E-01 0.261E+01
   -.964E+01 0.663E+01 -.251E+02   0.113E+02 -.650E+01 0.232E+02   -.166E+01 -.132E+00 0.189E+01
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   0.886E+02 0.487E+02 -.768E+02   -.102E+03 -.556E+02 0.890E+02   0.111E+02 0.564E+01 -.987E+01
   0.734E+02 0.510E+02 -.728E+02   -.874E+02 -.576E+02 0.863E+02   0.113E+02 0.537E+01 -.109E+02
   0.728E+02 0.492E+02 -.742E+02   -.867E+02 -.560E+02 0.875E+02   0.112E+02 0.553E+01 -.108E+02
   0.722E+02 0.463E+02 -.751E+02   -.858E+02 -.533E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.620E+02 0.455E+02 -.809E+02   -.763E+02 -.521E+02 0.949E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.871E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.456E+02 -.770E+02   -.881E+02 -.521E+02 0.906E+02   0.112E+02 0.531E+01 -.110E+02
   -.303E+02 -.206E+02 -.148E+02   0.306E+02 0.199E+02 0.154E+02   -.129E+00 0.703E+00 -.330E+00
 -----------------------------------------------------------------------------------------------
   0.139E+00 -.171E+01 0.153E+01   -.121E-12 -.153E-12 -.137E-12   0.351E+00 0.108E+01 -.103E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60043      2.71999      4.97755         0.003646      0.021980     -0.006056
      1.60957     -1.00045     11.88418        -0.003130     -0.000314      0.003039
      1.85409     10.11490      4.95418         0.017349     -0.012036      0.000016
     -0.22041      6.48682     11.87360        -0.019693     -0.009341      0.002140
     10.92743      2.64910      4.98892         0.000096     -0.000146      0.002880
      8.95025     -0.96654     11.85328         0.003556      0.013454     -0.007155
      9.10257     10.13031      4.99009        -0.011815     -0.008176      0.002733
      7.19948      6.46614     11.84053         0.025282     -0.015455      0.003271
     -0.06599      1.22881      1.91803        -0.002579     -0.004202      0.009507
     -2.03761     -2.43446      8.79688        -0.000145      0.002059      0.000435
     -1.86977      8.70638      1.87694         0.001988     -0.005481      0.000403
     -3.84842      5.08563      8.77877         0.002653     -0.001798     -0.005748
      7.27227      1.22738      1.91912         0.004105      0.000793      0.002876
      5.29556     -2.40765      8.81808         0.002288      0.001492      0.008746
      5.46959      8.73400      1.89196         0.001130     -0.001848     -0.002321
      3.48187      5.02636      8.76662         0.004513     -0.018635      0.000444
      1.85304     -5.25333     12.34246        -0.004592     -0.001692      0.004041
      2.03420      5.94977      5.47020         0.000078      0.001504      0.000620
      0.05560      2.29428     12.33861         0.000607     -0.000652     -0.000550
     11.18769     -1.59447      5.45776        -0.001146      0.001280     -0.000692
      9.20407     -5.19907     12.34851        -0.000227      0.001469     -0.001250
      9.36228      5.93531      5.46133         0.001523      0.001367     -0.000598
      7.38059      2.28253     12.34208        -0.001519     -0.000180      0.000300
     -0.29731      5.45121      1.41779         0.000487     -0.001689     -0.002910
     -2.27947      1.81265      8.29878         0.000863     -0.000582      0.001413
     -2.12583     12.95786      1.38746        -0.001967     -0.001809     -0.002180
     -4.09176      9.30062      8.30052        -0.000405      0.002350     -0.001098
      7.02049      5.44416      1.42739         0.001314     -0.000243      0.000583
      5.04305      1.78427      8.30310         0.000620     -0.001711     -0.003951
      5.22578     12.96453      1.41883        -0.002520      0.000860     -0.000852
      3.23867      9.35976      8.26671         0.003773      0.005751      0.002344
      3.82963      5.40165      1.17111         0.001331     -0.001115     -0.003538
      1.84153      1.76415      8.06213         0.000105      0.000105     -0.002966
      2.03029     12.90003      1.17061         0.000238     -0.006503      0.000153
      0.03080      9.28712      8.03865         0.003339      0.002422      0.005909
     11.15882      5.39676      1.16971         0.000198     -0.001903     -0.001264
      9.18539      1.74695      8.06230        -0.000030      0.001265     -0.000800
      9.34567     12.91563      1.16343        -0.004168      0.000900     -0.001853
      7.36859      9.24417      8.05984        -0.003038      0.001369     -0.001693
     -0.28717     -1.50798      5.71847         0.000650     -0.002648     -0.006152
     -2.26887     -5.16963     12.56597         0.000398     -0.000854      0.002238
     -2.09551      5.98849      5.70442         0.003033      0.005346     -0.000794
     -4.07435      2.33753     12.58279         0.009483     -0.003996      0.001034
      7.11587     -1.53057      5.71437         0.001456     -0.000417      0.002340
      5.03256     -5.17127     12.60210        -0.003887      0.001221      0.003409
      5.22859      5.98512      5.71294         0.003334     -0.001457     -0.002708
      3.24881      2.33967     12.58261        -0.000539      0.000109     -0.001764
      3.77245      2.43035      1.05609        -0.008623     -0.001467      0.004433
      1.74607     -1.22207      8.03020        -0.000627     -0.004331     -0.000916
      1.97544      9.92547      1.07377         0.001729      0.001001     -0.002970
     -0.01747      6.29880      7.95643         0.001466      0.001472      0.001555
     11.09649      2.40115      1.08252        -0.002078     -0.002134     -0.000864
      9.17010     -1.23162      7.96637        -0.000917      0.004896      0.002360
      9.30246      9.92688      1.07450        -0.004016     -0.000931      0.004375
      7.31461      6.26828      7.95596         0.000230      0.001482     -0.000356
     -0.23101      1.46926      5.80856        -0.004854      0.002507      0.005549
     -2.22356     -2.18779     12.67795         0.003178     -0.003289      0.000130
     -2.05065      8.96713      5.80467         0.005050      0.012336      0.006680
     -4.02373      5.31497     12.67796         0.003211     -0.003234     -0.003115
      7.08982      1.45159      5.81567         0.006935      0.001033     -0.002522
      5.09895     -2.19388     12.69104        -0.001134      0.000953     -0.000375
      5.29484      8.96897      5.79828        -0.006336     -0.000901      0.003120
      3.29308      5.31712     12.68317        -0.006510      0.006358      0.001991
      3.62184     -0.19460      2.67149        -0.004547     -0.001721      0.002356
      1.63236     -3.85278      9.63517        -0.001041     -0.000794      0.004347
      1.83235      7.31880      2.74336         0.003692     -0.002809     -0.000497
     -0.15164      3.69272      9.62367         0.002846     -0.002333      0.000147
     10.95648     -0.20608      2.74604        -0.001078      0.000902     -0.000213
      8.98282     -3.84328      9.60606         0.000625      0.006098     -0.002081
      9.15669      7.31528      2.74343         0.002206      0.000089     -0.000637
      7.17383      3.65763      9.62523         0.001117     -0.000019     -0.002745
     -0.09184      4.07398      4.13676         0.001191      0.002604     -0.000652
     -2.07536      0.42360     11.01190         0.000694     -0.001966      0.001946
     -1.95498     11.56542      4.10687         0.004692      0.003121      0.004495
     -3.87911      7.92511     11.01282        -0.001246     -0.000665     -0.000694
      7.22667      4.06254      4.14483        -0.001070     -0.000800     -0.002966
      5.24749      0.41338     11.02158        -0.001248     -0.001220     -0.003362
      5.48194     11.57355      4.12483        -0.002758     -0.000800      0.000252
      3.40251      7.93174     11.02809        -0.002021      0.001035      0.002827
     -1.79918     -1.97706      5.84272        -0.001622      0.000297     -0.001677
     -3.79741     -5.62105     12.70132        -0.000895      0.001636     -0.002293
     -3.62061      5.54552      5.84228         0.003835      0.005652     -0.000710
     -5.60102      1.89652     12.71999        -0.006026     -0.000817     -0.001870
      5.59869     -2.02361      5.87270         0.000511      0.006270      0.004548
      3.51859     -5.63850     12.73235        -0.005837      0.003788      0.006786
      3.69992      5.54751      5.85437        -0.001532      0.000668     -0.001829
      1.72273      1.90037     12.71921         0.001698     -0.000253      0.000446
      5.35593      5.84065      1.03618        -0.000358     -0.003365      0.003575
      3.37506      2.17808      7.92527         0.002433      0.001935     -0.001654
      3.55394     13.34642      1.04547        -0.003037      0.001735     -0.000560
      1.56706      9.70848      7.90956         0.001662      0.003678      0.009155
     12.68477      5.83947      1.03384         0.003213      0.003844     -0.003730
     10.70476      2.20696      7.91216         0.002185      0.000395     -0.000171
     10.86868     13.36663      1.01183         0.001914     -0.001425     -0.004498
      8.89169      9.69150      7.92635        -0.000290     -0.000158     -0.001431
      3.88942      1.36665      2.28563        -0.006189     -0.002797      0.006874
      1.83626     -2.26252      9.26416        -0.001797     -0.001422      0.001027
      2.09955      8.88398      2.31391         0.002704     -0.004150     -0.002448
      0.10204      5.26483      9.20489         0.001911      0.000985     -0.002274
     11.22399      1.36189      2.31954        -0.001064      0.000510     -0.001087
      9.28099     -2.28490      9.20089         0.007556      0.004858      0.002616
      9.41988      8.88233      2.31332         0.001403      0.001100     -0.003267
      7.44068      5.22144      9.19161         0.000575     -0.000181      0.000550
     -0.34691      2.50652      4.56517        -0.002260      0.004289      0.000528
     -2.34232     -1.14245     11.44151         0.003146     -0.001934      0.001845
     -2.18920     10.01553      4.56002         0.005237      0.002766      0.001145
     -4.16017      6.36500     11.44761         0.001036     -0.002457     -0.002469
      6.96489      2.49615      4.57816         0.001764      0.000453     -0.001410
      4.97430     -1.15090     11.45296        -0.001425      0.002264     -0.000124
      5.18807     10.01480      4.56033        -0.000412     -0.000808     -0.001031
      3.18069      6.37471     11.43865        -0.004438      0.000110     -0.000737
      5.03561      2.33594      0.10757        -0.004570     -0.008248      0.002380
      3.05236     -1.33790      7.11607        -0.001437     -0.006749      0.000624
      3.23507      9.86116      0.11213        -0.000224     -0.000473     -0.001511
      1.25075      6.22337      7.00344         0.001197      0.002209      0.000974
     12.34682      2.28743      0.10040        -0.001553     -0.002682     -0.002983
     10.41827     -1.32913      6.99594         0.001876      0.004883      0.000285
     10.56399      9.84492      0.11604         0.004392     -0.000815     -0.003445
      8.56955      6.20038      6.98961         0.000500     -0.000929     -0.000365
     -1.48911      1.54611      6.76918         0.002361      0.002435      0.001788
     -3.48355     -2.11847     13.64131        -0.002629     -0.003853     -0.001272
     -3.30663      9.04734      6.76596         0.003228      0.005760     -0.000097
     -5.28849      5.38502     13.63432        -0.002051     -0.000416     -0.002229
      5.82047      1.51131      6.76730        -0.000501     -0.002378     -0.002155
      3.84588     -2.12546     13.65877        -0.002499      0.001502      0.001113
      4.02634      9.06414      6.75268         0.001604     -0.000669     -0.000997
      2.03095      5.41533     13.63393        -0.003340     -0.002032     -0.001064
      4.85645     -1.08422      2.12075        -0.004846     -0.000329     -0.001214
      2.87878     -4.67312      8.97034        -0.003229     -0.002557      0.006823
      3.05782      6.44571      2.11949         0.002146     -0.002748      0.007190
      1.08630      2.84027      8.98773         0.003090     -0.004238      0.001894
     12.18301     -1.07391      2.11493         0.001782     -0.000368      0.000352
     10.19300     -4.74810      9.00925        -0.000904      0.002633     -0.002459
     10.38371      6.43921      2.11826         0.001167     -0.002331     -0.001322
      8.40327      2.78078      9.01395         0.002838      0.003987      0.001910
     -1.32369      4.94113      4.75768         0.001130      0.006351     -0.004045
     -3.30682      1.28933     11.63574        -0.003451      0.000120      0.001244
     -3.09790     12.48896      4.77220         0.001056      0.005679     -0.001713
     -5.10184      8.81468     11.62559        -0.000119     -0.005212      0.001287
      5.99450      4.93038      4.76962        -0.000193     -0.001006     -0.001193
      4.02198      1.29414     11.63587        -0.000998      0.003837     -0.003254
      4.28093     12.47670      4.75424        -0.005027     -0.004096      0.003763
      2.20909      8.81306     11.65054        -0.004350     -0.000968      0.001560
      3.68911     -0.20593      4.29652        -0.004809     -0.001737     -0.000538
      1.73722     -3.92522     11.22683        -0.005256     -0.001516      0.003785
      1.92001      7.27870      4.34294        -0.000782     -0.000250      0.000201
     -0.06126      3.63310     11.22122         0.001317     -0.000466     -0.000123
     11.04490     -0.25969      4.34238        -0.002829      0.000736     -0.000185
      9.03409     -3.90869     11.20817        -0.000798      0.001693     -0.001613
      9.24522      7.27021      4.34142        -0.000310      0.000115      0.001927
      7.25163      3.61874     11.22447        -0.000714      0.000383      0.000108
     -0.17418      4.11591      2.53742        -0.000440     -0.001007     -0.001961
     -2.15697      0.47484      9.41403        -0.000193     -0.001395     -0.000633
     -2.02191     11.63013      2.51898        -0.004279     -0.001735     -0.007170
     -3.95878      7.96511      9.41535        -0.002489      0.000483     -0.000214
      7.13518      4.10733      2.54645         0.002569     -0.000941      0.000293
      5.16599      0.45097      9.42217        -0.000532     -0.000344     -0.001612
      5.38133     11.62534      2.52858        -0.005268      0.000887      0.000464
      3.39917      8.03358      9.42950         0.005082      0.006499      0.003624
      3.66935      3.89095      1.75603        -0.000564     -0.005382      0.005732
      1.65354      0.26466      8.67044         0.002929     -0.002001     -0.006024
      1.86010     11.39846      1.76323        -0.001039     -0.001141     -0.001268
     -0.13321      7.78125      8.62660         0.002052     -0.000585      0.002804
     11.01398      3.87989      1.74410         0.004991      0.000346     -0.004427
      9.06109      0.23617      8.65256        -0.001984      0.003564      0.001092
      9.19881     11.40716      1.74602        -0.001339     -0.001743     -0.001714
      7.20247      7.73859      8.64896        -0.001812      0.001617     -0.001931
     -0.12151     -0.00681      5.12660        -0.002378      0.003936      0.001195
     -2.12323     -3.66023     11.98519         0.005289     -0.003453      0.000233
     -1.93465      7.49988      5.11934         0.002845      0.002642     -0.000369
     -3.90838      3.84521     11.99612         0.000222     -0.001599     -0.001777
      7.20471     -0.02151      5.12625         0.006888     -0.000335     -0.001953
      5.20224     -3.67204     12.00858        -0.003074     -0.000690      0.002215
      5.38825      7.49296      5.12596         0.000928     -0.001485     -0.000477
      3.40356      3.85206     11.99463        -0.001371     -0.001517     -0.002429
      1.31252      4.54311      4.73285        -0.000546      0.000808     -0.000038
     -0.66949      0.88846     11.60518         0.000176     -0.000395      0.000293
     -0.49694     11.99404      4.68138         0.000360      0.003572     -0.009457
     -2.47037      8.37510     11.61171        -0.000493     -0.002887     -0.000495
      8.63562      4.52833      4.72882         0.002213      0.001653      0.000250
      6.65769      0.87357     11.60847        -0.000042      0.002062     -0.001660
      6.89440     12.02050      4.71625        -0.002459     -0.000026     -0.000406
      4.84053      8.41224     11.59232        -0.002842      0.000882      0.005756
      2.21161     -0.67522      2.12450        -0.005092     -0.002331     -0.002831
      0.23539     -4.33225      9.03693        -0.003529      0.000422      0.001234
      0.42269      6.85684      2.15659         0.001263     -0.002151     -0.003109
     -1.55465      3.22010      9.03186         0.001538     -0.001416      0.001473
      9.54762     -0.66292      2.15294        -0.000133     -0.000775     -0.001372
      7.56676     -4.28510      9.01380         0.001751      0.013008     -0.005726
      7.74709      6.85069      2.15912         0.001570      0.000290      0.000558
      5.76687      3.19371      9.03143         0.002883     -0.002082     -0.002717
      1.17110      1.76805      6.57776         0.001392      0.005587     -0.001933
     -0.82426     -1.88649     13.45023        -0.001220     -0.005160      0.005072
     -0.64877      9.30963      6.55639         0.002554      0.002590      0.003059
     -2.62958      5.63377     13.45474        -0.000821     -0.003496     -0.001024
      8.48545      1.75513      6.59022        -0.001574      0.002404     -0.000642
      6.50465     -1.89040     13.44996         0.000601      0.001591     -0.001316
      6.68506      9.27191      6.58203         0.000266      0.000474     -0.000410
      4.68945      5.64794     13.44234        -0.005786      0.001823     -0.000217
      2.37422      2.11372      0.29099        -0.002621     -0.002876      0.002731
      0.39110     -1.53400      7.19785        -0.000847     -0.000195      0.000598
      0.57597      9.61783      0.30555        -0.003554     -0.002901     -0.003427
     -1.40886      5.97608      7.18182         0.001951      0.002389     -0.001477
      9.69884      2.09314      0.31283        -0.004318      0.000438      0.003377
      7.77524     -1.54119      7.19636         0.002080      0.001928      0.000330
      7.90282      9.62601      0.30219         0.002409      0.000410     -0.002091
      5.91077      5.96321      7.19239         0.001216     -0.001111     -0.001032
      3.85272     -1.58032      5.49145        -0.000040     -0.000554      0.000126
 -----------------------------------------------------------------------------------
    total drift:                                0.001943     -0.001661      0.015256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19085714 eV

  energy  without entropy=    -2095.16264766  energy(sigma->0) =    -2095.17675240

 d Force = 0.1380355E-03[ 0.113E-03, 0.163E-03]  d Energy = 0.1362954E-03 0.174E-05
 d Force =-0.6492466E-01[-0.651E-01,-0.648E-01]  d Ewald  =-0.6492531E-01 0.652E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9444: real time      2.9566


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.399E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4069
 eigenvalue spectrum of G is  6.8434  0.1886  0.1886


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0419
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7306: real time      0.7341
    POTLOK:  cpu time      2.9357: real time      2.9478
    EDDIAG:  cpu time     83.4361: real time     83.8957
    CHARGE:  cpu time      0.2567: real time      0.2579
 writing wavefunctions
     LOOP+:  cpu time   1647.0963: real time   1666.0357


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2447
    SETDIJ:  cpu time      2.6933: real time      2.7053
    TRIAL :  cpu time     85.8701: real time     86.3301
    CORREC:  cpu time     87.0385: real time     87.5022
    CHARGE:  cpu time      0.2598: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    176.1186: real time    177.0588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2937986E-02  (-0.2568645E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9854550 magnetization       3.5729324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.44092359
  -exchange      EXHF   =      4799.98220931
  -V(xc)+E(xc)   XCENC  =      1967.01162864
  PAW double counting   =    318909.52572878  -318032.01065357
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21846171
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18791859 eV

  energy without entropy =    -2095.15970911  energy(sigma->0) =    -2095.17381385
  exchange ACFDT corr.  =        -0.62060583  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2463
    SETDIJ:  cpu time      2.6866: real time      2.6978
    TRIAL :  cpu time     85.7808: real time     86.2473
    CORREC:  cpu time     87.0129: real time     87.4773
    CHARGE:  cpu time      0.2571: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    175.9940: real time    176.9413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2579015E-02  (-0.5062226E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855692 magnetization       3.5729385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.41982716
  -exchange      EXHF   =      4799.98022491
  -V(xc)+E(xc)   XCENC  =      1967.01067218
  PAW double counting   =    318907.65411422  -318030.13845399
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23978133
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19049760 eV

  energy without entropy =    -2095.16228812  energy(sigma->0) =    -2095.17639286
  exchange ACFDT corr.  =        -0.62076825  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2457
    SETDIJ:  cpu time      2.6916: real time      2.7080
    TRIAL :  cpu time     85.9538: real time     86.4187
    CORREC:  cpu time     87.8848: real time     88.3321
    CHARGE:  cpu time      0.2600: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    177.0458: real time    177.9790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5065884E-03  (-0.7515566E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855876 magnetization       3.5729233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.43821488
  -exchange      EXHF   =      4799.98164600
  -V(xc)+E(xc)   XCENC  =      1967.01137809
  PAW double counting   =    318908.88394570  -318031.36902582
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22328684
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19100419 eV

  energy without entropy =    -2095.16279471  energy(sigma->0) =    -2095.17689945
  exchange ACFDT corr.  =        -0.62073020  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2454
    SETDIJ:  cpu time      2.6959: real time      2.7073
    TRIAL :  cpu time     85.8295: real time     86.2651
    CORREC:  cpu time     87.5409: real time     87.9961
    CHARGE:  cpu time      0.2616: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    176.5730: real time    177.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7508830E-04  (-0.1867815E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855766 magnetization       3.5729230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.43848631
  -exchange      EXHF   =      4799.98180789
  -V(xc)+E(xc)   XCENC  =      1967.01144449
  PAW double counting   =    318909.12658437  -318031.61146122
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22352206
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19107928 eV

  energy without entropy =    -2095.16286980  energy(sigma->0) =    -2095.17697454
  exchange ACFDT corr.  =        -0.62072124  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2457
    SETDIJ:  cpu time      2.6927: real time      2.7042
    TRIAL :  cpu time     85.7971: real time     86.2484
    CORREC:  cpu time     88.1521: real time     88.6083
    CHARGE:  cpu time      0.2578: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    177.1450: real time    178.0790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1865003E-04  (-0.4601493E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855794 magnetization       3.5729263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.43823860
  -exchange      EXHF   =      4799.98172227
  -V(xc)+E(xc)   XCENC  =      1967.01140331
  PAW double counting   =    318908.80451273  -318031.28939059
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22366061
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19109793 eV

  energy without entropy =    -2095.16288845  energy(sigma->0) =    -2095.17699319
  exchange ACFDT corr.  =        -0.62072572  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2460: real time      0.2472
    SETDIJ:  cpu time      2.6865: real time      2.6975
    TRIAL :  cpu time     85.4870: real time     85.9182
    CORREC:  cpu time     86.6512: real time     87.0956
    CHARGE:  cpu time      0.2568: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    175.3288: real time    176.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4570389E-05  (-0.1494348E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855812 magnetization       3.5729263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.43751375
  -exchange      EXHF   =      4799.98165082
  -V(xc)+E(xc)   XCENC  =      1967.01137318
  PAW double counting   =    318908.47775782  -318030.96271244
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22421168
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19110250 eV

  energy without entropy =    -2095.16289302  energy(sigma->0) =    -2095.17699776
  exchange ACFDT corr.  =        -0.62072787  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2471
    SETDIJ:  cpu time      2.6858: real time      2.6970
    TRIAL :  cpu time     85.4947: real time     85.9458
    CORREC:  cpu time     87.1366: real time     87.5845
    CHARGE:  cpu time      0.2591: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.8302: real time    176.7451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478400E-05  (-0.6067907E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855804 magnetization       3.5729253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.43809587
  -exchange      EXHF   =      4799.98169895
  -V(xc)+E(xc)   XCENC  =      1967.01139698
  PAW double counting   =    318908.32439579  -318030.80933965
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22371375
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19110398 eV

  energy without entropy =    -2095.16289450  energy(sigma->0) =    -2095.17699924
  exchange ACFDT corr.  =        -0.62072813  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2467
    SETDIJ:  cpu time      2.6880: real time      2.6989
    TRIAL :  cpu time     85.5539: real time     86.0245
    CORREC:  cpu time     87.5557: real time     88.0502
    EDDIAG:  cpu time     83.3853: real time     83.8442
    CHARGE:  cpu time      0.2560: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    259.6853: real time    261.1354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6039745E-06  (-0.3027533E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855804 magnetization       3.5729243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78695605
  -Hartree energ DENC   =    -27113.43868713
  -exchange      EXHF   =      4799.98171798
  -V(xc)+E(xc)   XCENC  =      1967.01141453
  PAW double counting   =    318908.28786344  -318030.77278930
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22319364
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19110458 eV

  energy without entropy =    -2095.16289510  energy(sigma->0) =    -2095.17699984
  exchange ACFDT corr.  =        -0.62072832  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9296


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2710       2  -5.0981       3  -5.2811       4  -5.1692       5  -5.1283
       6  -5.1736       7  -5.1367       8  -5.2730       9  -5.2532      10  -5.1533
      11  -5.1695      12  -5.0945      13  -5.1952      14  -5.2124      15  -5.1125
      16  -5.2694      17 -70.7252      18 -70.7491      19 -70.6994      20 -70.7317
      21 -71.2042      22 -70.6931      23 -70.7053      24 -70.7337      25 -70.6926
      26 -70.8861      27 -70.7362      28 -70.7034      29 -70.7383      30 -70.7813
      31 -71.0776      32 -81.9802      33 -82.0294      34 -82.0845      35 -82.0984
      36 -82.0050      37 -81.9664      38 -82.0289      39 -82.0193      40 -82.0974
      41 -82.0819      42 -81.9713      43 -81.9487      44 -82.0688      45 -82.1545
      46 -81.9892      47 -81.9808      48 -82.0583      49 -82.1356      50 -81.9662
      51 -81.9917      52 -82.1417      53 -81.9943      54 -81.9558      55 -81.9606
      56 -81.9807      57 -81.9798      58 -82.0896      59 -82.0114      60 -81.9994
      61 -81.9871      62 -82.0428      63 -82.1274      64 -82.0209      65 -81.6588
      66 -81.6282      67 -81.6208      68 -81.6588      69 -81.8214      70 -81.6072
      71 -81.6204      72 -81.6278      73 -81.5774      74 -82.0616      75 -81.6554
      76 -81.6168      77 -81.6235      78 -81.6643      79 -82.2836      80 -63.4577
      81 -63.6297      82 -63.3762      83 -63.3884      84 -63.8201      85 -63.5201
      86 -63.4323      87 -63.3815      88 -63.3958      89 -63.4470      90 -63.4791
      91 -63.6042      92 -63.4217      93 -63.3778      94 -63.4976      95 -63.4278
      96 -64.5111      97 -64.3308      98 -64.2394      99 -64.2363     100 -64.3120
     101 -64.3605     102 -64.2154     103 -64.2338     104 -64.2417     105 -64.2097
     106 -64.5626     107 -64.2699     108 -64.2400     109 -64.2471     110 -64.2926
     111 -64.6635     112 -63.3820     113 -63.8689     114 -63.2985     115 -63.3441
     116 -63.7211     117 -63.3455     118 -63.2927     119 -63.2959     120 -63.3077
     121 -63.3307     122 -63.3782     123 -63.4096     124 -63.3489     125 -63.3087
     126 -63.4835     127 -63.4082     128 -64.3877     129 -64.2014     130 -64.1212
     131 -64.1487     132 -64.1597     133 -64.2384     134 -64.1225     135 -64.1071
     136 -64.1107     137 -64.0812     138 -64.4336     139 -64.1868     140 -64.1264
     141 -64.1166     142 -64.2082     143 -64.5693     144 -64.2975     145 -63.1045
     146 -63.1137     147 -63.0821     148 -63.1144     149 -63.4516     150 -63.0614
     151 -63.0912     152 -63.1041     153 -63.0454     154 -63.4061     155 -63.1051
     156 -63.0775     157 -63.1006     158 -63.1287     159 -64.1017     160 -64.1798
     161 -64.2631     162 -64.1782     163 -64.1791     164 -64.2235     165 -64.1453
     166 -64.1393     167 -64.1529     168 -64.2000     169 -64.1723     170 -64.1618
     171 -64.1252     172 -64.2149     173 -64.2198     174 -64.1551     175 -64.1981
     176 -63.0995     177 -63.0365     178 -64.3609     179 -63.1242     180 -63.0595
     181 -63.0746     182 -63.1164     183 -64.5874     184 -63.3975     185 -63.1087
     186 -63.0872     187 -63.0573     188 -63.1167     189 -63.3510     190 -63.0502
     191 -63.0960     192 -64.2415     193 -64.2130     194 -64.3102     195 -64.2906
     196 -64.2176     197 -64.2152     198 -64.2612     199 -64.3100     200 -64.3024
     201 -64.3770     202 -64.1899     203 -64.2010     204 -64.3734     205 -64.2817
     206 -64.1927     207 -64.2078     208 -42.7063



 E-fermi :  -1.2590     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2367546516

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8176      1.00000
      2     -23.7527      1.00000
      3     -23.7167      1.00000
      4     -23.6952      1.00000
      5     -23.5944      1.00000
      6     -23.5855      1.00000
      7     -23.5541      1.00000
      8     -23.5494      1.00000
      9     -23.4675      1.00000
     10     -23.3761      1.00000
     11     -23.3372      1.00000
     12     -23.2864      1.00000
     13     -23.2720      1.00000
     14     -23.2545      1.00000
     15     -23.2451      1.00000
     16     -23.2243      1.00000
     17     -23.0494      1.00000
     18     -23.0286      1.00000
     19     -23.0140      1.00000
     20     -22.9963      1.00000
     21     -22.9904      1.00000
     22     -22.9823      1.00000
     23     -22.9627      1.00000
     24     -22.9569      1.00000
     25     -22.9518      1.00000
     26     -22.9447      1.00000
     27     -22.9296      1.00000
     28     -22.9256      1.00000
     29     -22.7022      1.00000
     30     -22.6205      1.00000
     31     -22.5768      1.00000
     32     -22.5479      1.00000
     33     -22.4490      1.00000
     34     -22.3996      1.00000
     35     -22.3697      1.00000
     36     -22.3443      1.00000
     37     -22.3383      1.00000
     38     -22.3370      1.00000
     39     -22.3158      1.00000
     40     -22.3104      1.00000
     41     -22.2972      1.00000
     42     -22.2885      1.00000
     43     -22.2739      1.00000
     44     -22.2596      1.00000
     45     -22.1399      1.00000
     46     -21.9752      1.00000
     47     -21.9396      1.00000
     48     -21.9051      1.00000
     49     -21.8623      1.00000
     50     -21.8554      1.00000
     51     -21.8546      1.00000
     52     -21.8320      1.00000
     53     -21.8211      1.00000
     54     -21.8173      1.00000
     55     -21.8156      1.00000
     56     -21.8143      1.00000
     57     -21.8082      1.00000
     58     -21.7987      1.00000
     59     -21.7955      1.00000
     60     -21.7893      1.00000
     61     -21.7869      1.00000
     62     -21.7763      1.00000
     63     -21.7618      1.00000
     64     -21.7548      1.00000
     65     -21.7474      1.00000
     66     -21.7433      1.00000
     67     -21.7359      1.00000
     68     -21.5992      1.00000
     69     -21.5815      1.00000
     70     -21.5195      1.00000
     71     -21.4948      1.00000
     72     -21.4801      1.00000
     73     -21.4491      1.00000
     74     -21.4363      1.00000
     75     -21.4109      1.00000
     76     -21.4032      1.00000
     77     -21.3838      1.00000
     78     -21.3726      1.00000
     79     -21.3633      1.00000
     80     -21.3557      1.00000
     81     -21.3238      1.00000
     82     -21.3182      1.00000
     83     -21.2866      1.00000
     84     -21.2852      1.00000
     85     -21.2788      1.00000
     86     -21.2648      1.00000
     87     -21.2372      1.00000
     88     -21.1533      1.00000
     89     -21.1437      1.00000
     90     -21.0871      1.00000
     91     -21.0800      1.00000
     92     -21.0688      1.00000
     93     -21.0492      1.00000
     94     -21.0451      1.00000
     95     -21.0293      1.00000
     96     -21.0117      1.00000
     97     -21.0005      1.00000
     98     -20.9875      1.00000
     99     -20.9819      1.00000
    100     -20.9744      1.00000
    101     -20.9700      1.00000
    102     -20.9614      1.00000
    103     -20.9546      1.00000
    104     -20.9524      1.00000
    105     -20.9318      1.00000
    106     -20.9139      1.00000
    107     -20.9121      1.00000
    108     -20.9050      1.00000
    109     -20.8947      1.00000
    110     -20.8857      1.00000
    111     -20.8788      1.00000
    112     -20.8766      1.00000
    113     -20.8709      1.00000
    114     -20.8694      1.00000
    115     -20.8331      1.00000
    116     -20.8204      1.00000
    117     -20.7326      1.00000
    118     -20.7274      1.00000
    119     -20.6946      1.00000
    120     -20.6827      1.00000
    121     -20.6538      1.00000
    122     -20.6482      1.00000
    123     -20.5438      1.00000
    124     -20.5428      1.00000
    125     -20.5200      1.00000
    126     -20.5114      1.00000
    127     -20.4814      1.00000
    128     -20.4739      1.00000
    129     -13.5586      1.00000
    130     -13.5548      1.00000
    131     -13.5492      1.00000
    132     -13.5414      1.00000
    133     -13.5315      1.00000
    134     -13.5303      1.00000
    135     -13.5226      1.00000
    136     -13.5193      1.00000
    137     -13.5122      1.00000
    138     -13.5004      1.00000
    139     -13.4983      1.00000
    140     -13.4934      1.00000
    141     -13.4868      1.00000
    142     -13.4839      1.00000
    143     -13.4776      1.00000
    144     -13.4751      1.00000
    145     -13.4665      1.00000
    146     -13.4574      1.00000
    147     -13.4568      1.00000
    148     -13.4533      1.00000
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    745      11.9908      0.00000
    746      12.0015      0.00000
    747      12.0104      0.00000
    748      12.0192      0.00000
    749      12.0311      0.00000
    750      12.0394      0.00000
    751      12.0539      0.00000
    752      12.0776      0.00000
    753      12.0875      0.00000
    754      12.0971      0.00000
    755      12.1225      0.00000
    756      12.1344      0.00000
    757      12.1522      0.00000
    758      12.1582      0.00000
    759      12.1687      0.00000
    760      12.2044      0.00000
    761      12.2075      0.00000
    762      12.2251      0.00000
    763      12.2338      0.00000
    764      12.2410      0.00000
    765      12.2512      0.00000
    766      12.2756      0.00000
    767      12.2865      0.00000
    768      12.3664      0.00000
 Fermi energy:        -1.2589565975

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7826      1.00000
      2     -23.7495      1.00000
      3     -23.7182      1.00000
      4     -23.6897      1.00000
      5     -23.5879      1.00000
      6     -23.5839      1.00000
      7     -23.5539      1.00000
      8     -23.5452      1.00000
      9     -23.4165      1.00000
     10     -23.3844      1.00000
     11     -23.3419      1.00000
     12     -23.2833      1.00000
     13     -23.2652      1.00000
     14     -23.2507      1.00000
     15     -23.2414      1.00000
     16     -23.2203      1.00000
     17     -23.0403      1.00000
     18     -23.0215      1.00000
     19     -23.0069      1.00000
     20     -22.9991      1.00000
     21     -22.9923      1.00000
     22     -22.9777      1.00000
     23     -22.9589      1.00000
     24     -22.9542      1.00000
     25     -22.9492      1.00000
     26     -22.9411      1.00000
     27     -22.9268      1.00000
     28     -22.9205      1.00000
     29     -22.6378      1.00000
     30     -22.6156      1.00000
     31     -22.5773      1.00000
     32     -22.5425      1.00000
     33     -22.4315      1.00000
     34     -22.3838      1.00000
     35     -22.3606      1.00000
     36     -22.3412      1.00000
     37     -22.3332      1.00000
     38     -22.3323      1.00000
     39     -22.3120      1.00000
     40     -22.3083      1.00000
     41     -22.2992      1.00000
     42     -22.2865      1.00000
     43     -22.2735      1.00000
     44     -22.2508      1.00000
     45     -21.9665      1.00000
     46     -21.9467      1.00000
     47     -21.9114      1.00000
     48     -21.8633      1.00000
     49     -21.8615      1.00000
     50     -21.8501      1.00000
     51     -21.8387      1.00000
     52     -21.8212      1.00000
     53     -21.8182      1.00000
     54     -21.8163      1.00000
     55     -21.8136      1.00000
     56     -21.8089      1.00000
     57     -21.7983      1.00000
     58     -21.7954      1.00000
     59     -21.7890      1.00000
     60     -21.7868      1.00000
     61     -21.7756      1.00000
     62     -21.7578      1.00000
     63     -21.7473      1.00000
     64     -21.7432      1.00000
     65     -21.7366      1.00000
     66     -21.7357      1.00000
     67     -21.6094      1.00000
     68     -21.5744      1.00000
     69     -21.5398      1.00000
     70     -21.4897      1.00000
     71     -21.4686      1.00000
     72     -21.4458      1.00000
     73     -21.4250      1.00000
     74     -21.4114      1.00000
     75     -21.3819      1.00000
     76     -21.3700      1.00000
     77     -21.3644      1.00000
     78     -21.3261      1.00000
     79     -21.3220      1.00000
     80     -21.2865      1.00000
     81     -21.2836      1.00000
     82     -21.2724      1.00000
     83     -21.2481      1.00000
     84     -21.2255      1.00000
     85     -21.1679      1.00000
     86     -21.1636      1.00000
     87     -21.1423      1.00000
     88     -21.1249      1.00000
     89     -21.0972      1.00000
     90     -21.0770      1.00000
     91     -21.0677      1.00000
     92     -21.0622      1.00000
     93     -21.0450      1.00000
     94     -21.0428      1.00000
     95     -21.0108      1.00000
     96     -21.0004      1.00000
     97     -20.9974      1.00000
     98     -20.9819      1.00000
     99     -20.9756      1.00000
    100     -20.9728      1.00000
    101     -20.9697      1.00000
    102     -20.9601      1.00000
    103     -20.9521      1.00000
    104     -20.9453      1.00000
    105     -20.9161      1.00000
    106     -20.9136      1.00000
    107     -20.9117      1.00000
    108     -20.8973      1.00000
    109     -20.8929      1.00000
    110     -20.8825      1.00000
    111     -20.8768      1.00000
    112     -20.8709      1.00000
    113     -20.8693      1.00000
    114     -20.8329      1.00000
    115     -20.8315      1.00000
    116     -20.8202      1.00000
    117     -20.7322      1.00000
    118     -20.7274      1.00000
    119     -20.6937      1.00000
    120     -20.6827      1.00000
    121     -20.6538      1.00000
    122     -20.6482      1.00000
    123     -20.5436      1.00000
    124     -20.5427      1.00000
    125     -20.5191      1.00000
    126     -20.5115      1.00000
    127     -20.4814      1.00000
    128     -20.4739      1.00000
    129     -13.5589      1.00000
    130     -13.5550      1.00000
    131     -13.5492      1.00000
    132     -13.5414      1.00000
    133     -13.5316      1.00000
    134     -13.5304      1.00000
    135     -13.5226      1.00000
    136     -13.5193      1.00000
    137     -13.5121      1.00000
    138     -13.5005      1.00000
    139     -13.4985      1.00000
    140     -13.4931      1.00000
    141     -13.4870      1.00000
    142     -13.4841      1.00000
    143     -13.4776      1.00000
    144     -13.4752      1.00000
    145     -13.4660      1.00000
    146     -13.4575      1.00000
    147     -13.4568      1.00000
    148     -13.4532      1.00000
    149     -13.4503      1.00000
    150     -13.4476      1.00000
    151     -13.4355      1.00000
    152     -13.4286      1.00000
    153     -13.4261      1.00000
    154     -13.4252      1.00000
    155     -13.4209      1.00000
    156     -13.4170      1.00000
    157     -13.4084      1.00000
    158     -13.4062      1.00000
    159     -13.3961      1.00000
    160     -13.3931      1.00000
    161     -13.3899      1.00000
    162     -13.3845      1.00000
    163     -13.3831      1.00000
    164     -13.3791      1.00000
    165     -13.3743      1.00000
    166     -13.3730      1.00000
    167     -13.3727      1.00000
    168     -13.3693      1.00000
    169     -13.3562      1.00000
    170     -13.3524      1.00000
    171     -13.3483      1.00000
    172     -13.3374      1.00000
    173     -13.3327      1.00000
    174     -13.3186      1.00000
    175     -13.3039      1.00000
    176     -13.2986      1.00000
    177     -11.5695      1.00000
    178     -11.4572      1.00000
    179     -11.3789      1.00000
    180     -11.3416      1.00000
    181     -10.9574      1.00000
    182     -10.9412      1.00000
    183     -10.8293      1.00000
    184     -10.8164      1.00000
    185     -10.8093      1.00000
    186     -10.7725      1.00000
    187     -10.7125      1.00000
    188     -10.6991      1.00000
    189     -10.6561      1.00000
    190     -10.5915      1.00000
    191     -10.5489      1.00000
    192     -10.4917      1.00000
    193     -10.1670      1.00000
    194     -10.1217      1.00000
    195     -10.0958      1.00000
    196     -10.0555      1.00000
    197     -10.0336      1.00000
    198      -9.9952      1.00000
    199      -9.9510      1.00000
    200      -9.9069      1.00000
    201      -9.8358      1.00000
    202      -9.8134      1.00000
    203      -9.7729      1.00000
    204      -9.7670      1.00000
    205      -9.2575      1.00000
    206      -9.0577      1.00000
    207      -8.9896      1.00000
    208      -8.9584      1.00000
    209      -8.9160      1.00000
    210      -8.8863      1.00000
    211      -8.8281      1.00000
    212      -8.8220      1.00000
    213      -8.7950      1.00000
    214      -8.7818      1.00000
    215      -8.7639      1.00000
    216      -8.6653      1.00000
    217      -8.6169      1.00000
    218      -8.4771      1.00000
    219      -8.4168      1.00000
    220      -8.3729      1.00000
    221      -8.2187      1.00000
    222      -8.1886      1.00000
    223      -8.1330      1.00000
    224      -8.0783      1.00000
    225      -8.0383      1.00000
    226      -8.0072      1.00000
    227      -7.9867      1.00000
    228      -7.9691      1.00000
    229      -7.9627      1.00000
    230      -7.9119      1.00000
    231      -7.9028      1.00000
    232      -7.8874      1.00000
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    234      -7.8382      1.00000
    235      -7.8205      1.00000
    236      -7.8101      1.00000
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    238      -7.7755      1.00000
    239      -7.7207      1.00000
    240      -7.7124      1.00000
    241      -7.6920      1.00000
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    244      -7.5883      1.00000
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    250      -7.4557      1.00000
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    255      -7.3234      1.00000
    256      -7.2668      1.00000
    257      -7.1220      1.00000
    258      -7.0022      1.00000
    259      -6.8720      1.00000
    260      -6.8454      1.00000
    261      -6.8030      1.00000
    262      -6.7891      1.00000
    263      -6.7789      1.00000
    264      -6.7677      1.00000
    265      -6.7578      1.00000
    266      -6.7395      1.00000
    267      -6.7199      1.00000
    268      -6.6965      1.00000
    269      -6.6792      1.00000
    270      -6.6621      1.00000
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    272      -6.6217      1.00000
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    556      -1.8490      1.00000
    557      -1.8305      1.00000
    558      -1.7803      1.00000
    559      -1.7652      1.00000
    560      -1.2590      0.50000
    561       3.9858      0.00000
    562       4.0399      0.00000
    563       4.4496      0.00000
    564       4.4865      0.00000
    565       4.6182      0.00000
    566       5.8323      0.00000
    567       7.0598      0.00000
    568       7.1415      0.00000
    569       7.1599      0.00000
    570       7.1850      0.00000
    571       7.2156      0.00000
    572       7.2541      0.00000
    573       7.3149      0.00000
    574       7.3931      0.00000
    575       7.4241      0.00000
    576       7.5374      0.00000
    577       7.5559      0.00000
    578       7.5694      0.00000
    579       7.9470      0.00000
    580       8.2900      0.00000
    581       8.3473      0.00000
    582       8.3922      0.00000
    583       8.3995      0.00000
    584       8.4237      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5635      0.00000
    588       8.5750      0.00000
    589       8.6041      0.00000
    590       8.6529      0.00000
    591       8.7018      0.00000
    592       8.7853      0.00000
    593       8.8462      0.00000
    594       8.8678      0.00000
    595       8.8827      0.00000
    596       8.9857      0.00000
    597       9.0103      0.00000
    598       9.0822      0.00000
    599       9.1173      0.00000
    600       9.1255      0.00000
    601       9.1720      0.00000
    602       9.2044      0.00000
    603       9.2374      0.00000
    604       9.2481      0.00000
    605       9.2690      0.00000
    606       9.2718      0.00000
    607       9.2897      0.00000
    608       9.2950      0.00000
    609       9.3322      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4007      0.00000
    613       9.4109      0.00000
    614       9.4165      0.00000
    615       9.4178      0.00000
    616       9.4374      0.00000
    617       9.4746      0.00000
    618       9.5003      0.00000
    619       9.5058      0.00000
    620       9.5441      0.00000
    621       9.5852      0.00000
    622       9.6048      0.00000
    623       9.6190      0.00000
    624       9.6411      0.00000
    625       9.6644      0.00000
    626       9.6840      0.00000
    627       9.7028      0.00000
    628       9.7298      0.00000
    629       9.7409      0.00000
    630       9.7595      0.00000
    631       9.7783      0.00000
    632       9.7870      0.00000
    633       9.8016      0.00000
    634       9.8081      0.00000
    635       9.8164      0.00000
    636       9.8228      0.00000
    637       9.8367      0.00000
    638       9.8525      0.00000
    639       9.8723      0.00000
    640       9.8970      0.00000
    641       9.9328      0.00000
    642       9.9404      0.00000
    643       9.9538      0.00000
    644       9.9824      0.00000
    645       9.9936      0.00000
    646      10.0651      0.00000
    647      10.0953      0.00000
    648      10.1048      0.00000
    649      10.1299      0.00000
    650      10.1341      0.00000
    651      10.1829      0.00000
    652      10.2016      0.00000
    653      10.2168      0.00000
    654      10.2398      0.00000
    655      10.2634      0.00000
    656      10.2664      0.00000
    657      10.3191      0.00000
    658      10.3246      0.00000
    659      10.3306      0.00000
    660      10.3387      0.00000
    661      10.3631      0.00000
    662      10.3660      0.00000
    663      10.3877      0.00000
    664      10.3977      0.00000
    665      10.4214      0.00000
    666      10.4330      0.00000
    667      10.5059      0.00000
    668      10.5244      0.00000
    669      10.5406      0.00000
    670      10.5601      0.00000
    671      10.5655      0.00000
    672      10.5711      0.00000
    673      10.5770      0.00000
    674      10.5985      0.00000
    675      10.6132      0.00000
    676      10.6181      0.00000
    677      10.6560      0.00000
    678      10.6769      0.00000
    679      10.6877      0.00000
    680      10.7039      0.00000
    681      10.7131      0.00000
    682      10.7186      0.00000
    683      10.7561      0.00000
    684      10.7696      0.00000
    685      10.8149      0.00000
    686      10.8715      0.00000
    687      10.8953      0.00000
    688      10.8962      0.00000
    689      10.9192      0.00000
    690      10.9433      0.00000
    691      10.9486      0.00000
    692      10.9638      0.00000
    693      10.9702      0.00000
    694      11.0072      0.00000
    695      11.0170      0.00000
    696      11.0314      0.00000
    697      11.0390      0.00000
    698      11.0532      0.00000
    699      11.1303      0.00000
    700      11.1798      0.00000
    701      11.1816      0.00000
    702      11.1989      0.00000
    703      11.2144      0.00000
    704      11.2258      0.00000
    705      11.2402      0.00000
    706      11.2741      0.00000
    707      11.2768      0.00000
    708      11.3138      0.00000
    709      11.3511      0.00000
    710      11.3831      0.00000
    711      11.4058      0.00000
    712      11.4181      0.00000
    713      11.4276      0.00000
    714      11.4306      0.00000
    715      11.4741      0.00000
    716      11.4888      0.00000
    717      11.5117      0.00000
    718      11.5216      0.00000
    719      11.5327      0.00000
    720      11.5397      0.00000
    721      11.5534      0.00000
    722      11.6022      0.00000
    723      11.6072      0.00000
    724      11.6362      0.00000
    725      11.6524      0.00000
    726      11.6594      0.00000
    727      11.6782      0.00000
    728      11.6949      0.00000
    729      11.7541      0.00000
    730      11.7573      0.00000
    731      11.8081      0.00000
    732      11.8195      0.00000
    733      11.8447      0.00000
    734      11.8577      0.00000
    735      11.8599      0.00000
    736      11.8616      0.00000
    737      11.8719      0.00000
    738      11.8776      0.00000
    739      11.9164      0.00000
    740      11.9311      0.00000
    741      11.9415      0.00000
    742      11.9581      0.00000
    743      11.9659      0.00000
    744      11.9727      0.00000
    745      12.0021      0.00000
    746      12.0057      0.00000
    747      12.0197      0.00000
    748      12.0278      0.00000
    749      12.0382      0.00000
    750      12.0432      0.00000
    751      12.0627      0.00000
    752      12.0839      0.00000
    753      12.0931      0.00000
    754      12.0995      0.00000
    755      12.1305      0.00000
    756      12.1402      0.00000
    757      12.1569      0.00000
    758      12.1641      0.00000
    759      12.1745      0.00000
    760      12.2140      0.00000
    761      12.2232      0.00000
    762      12.2275      0.00000
    763      12.2401      0.00000
    764      12.2444      0.00000
    765      12.2729      0.00000
    766      12.2800      0.00000
    767      12.3122      0.00000
    768      12.3766      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.754   0.049  -0.147  -0.767  -0.055   0.135  -0.026   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.049   2.584  -0.011  -0.055  -0.608   0.008  -0.073   0.001  -0.005   0.023  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.008  -0.545   0.043  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.767  -0.055   0.135   0.789   0.062  -0.122   0.030   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.055  -0.608   0.008   0.062   0.643  -0.004   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.004   0.583  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.026  -0.073   0.043   0.030   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.032   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.173
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.714   5.779   6.957
--------------------------------------------------
tot        238.817 628.522   6.281 873.620



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.164
--------------------------------------------------
tot          0.061   0.661   4.082   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    176.8744: real time    177.9388
    FORNL :  cpu time      1.8962: real time      1.9053
    STRESS:  cpu time      6.0056: real time      6.0339
    FORCOR:  cpu time      3.5942: real time      3.6105
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.40804-13339.92403-14529.11658   331.32903  -223.07743   894.44467
  Hartree  8697.78141  9746.48105  8669.17616   207.95396  -170.37729   710.35162
  E(xc)   -3261.09417 -3257.02081 -3259.95441    -0.99686    -0.05666     0.28525
  Local  -10023.73817-12226.57770 -9959.95893  -534.51979   398.04330 -1601.16979
  n-local  -530.34209  -581.83827  -550.36935    13.05622     0.03890    -3.27507
  augment   651.95426   657.58857   653.56542    -3.82756     0.21736    -0.84111
  Kinetic 19621.54886 19629.86952 19621.25578   -10.61739     7.45915    -1.49433
  Fock    -3082.95965 -3078.52417 -3082.26403     0.35782    -1.33358     0.93504
  -------------------------------------------------------------------------------------
  Total     -49.03720   -52.72546   -40.44555     2.73543    10.91373    -0.76370
  in kB     -25.92306   -27.87283   -21.38116     1.44606     5.76944    -0.40372
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.346E+01 -.108E+02 0.315E+02   -.383E+01 0.111E+02 -.309E+02   0.277E+00 -.207E+00 -.441E+00
   0.232E+01 -.581E+01 0.205E+02   -.268E+01 0.557E+01 -.200E+02   0.261E+00 0.184E+00 -.372E+00
   -.228E+00 0.788E+01 0.280E+02   0.278E+00 -.866E+01 -.276E+02   -.244E-01 0.561E+00 -.279E+00
   -.285E+01 -.108E+02 0.311E+02   0.237E+01 0.103E+02 -.306E+02   0.337E+00 0.328E+00 -.396E+00
   0.426E+01 -.679E+01 0.315E+02   -.454E+01 0.658E+01 -.309E+02   0.208E+00 0.161E+00 -.455E+00
   0.519E+01 0.309E+01 0.239E+02   -.549E+01 -.304E+01 -.233E+02   0.222E+00 -.259E-01 -.393E+00
   0.172E+01 -.555E+01 0.286E+02   -.222E+01 0.516E+01 -.280E+02   0.366E+00 0.282E+00 -.385E+00
   0.173E+02 -.162E+02 0.263E+02   -.171E+02 0.155E+02 -.259E+02   -.991E-01 0.567E+00 -.345E+00
   0.139E+00 0.191E+01 -.192E+02   0.101E+00 -.159E+01 0.189E+02   -.178E+00 -.237E+00 0.255E+00
   -.932E+00 0.867E+01 -.275E+02   0.119E+01 -.836E+01 0.271E+02   -.192E+00 -.232E+00 0.340E+00
   -.291E+01 0.684E+01 -.284E+02   0.322E+01 -.680E+01 0.277E+02   -.219E+00 -.378E-01 0.512E+00
   -.365E+01 0.483E+01 -.258E+02   0.397E+01 -.458E+01 0.252E+02   -.234E+00 -.185E+00 0.405E+00
   -.701E+01 0.256E+01 -.224E+02   0.738E+01 -.220E+01 0.219E+02   -.275E+00 -.261E+00 0.341E+00
   -.151E+02 0.156E+02 -.481E+02   0.153E+02 -.152E+02 0.477E+02   -.164E+00 -.332E+00 0.267E+00
   -.413E+01 0.747E+01 -.266E+02   0.448E+01 -.722E+01 0.260E+02   -.253E+00 -.191E+00 0.411E+00
   -.281E+01 -.113E+02 -.335E+02   0.321E+01 0.110E+02 0.328E+02   -.289E+00 0.215E+00 0.524E+00
   -.134E+02 -.489E+01 -.567E+01   0.126E+02 0.453E+01 0.482E+01   0.889E+00 0.391E+00 0.894E+00
   -.112E+02 -.779E+01 -.680E+01   0.105E+02 0.710E+01 0.594E+01   0.763E+00 0.752E+00 0.891E+00
   -.122E+02 -.721E+01 -.601E+01   0.114E+02 0.647E+01 0.523E+01   0.794E+00 0.803E+00 0.812E+00
   -.113E+02 -.760E+01 -.464E+01   0.108E+02 0.696E+01 0.396E+01   0.549E+00 0.692E+00 0.706E+00
   -.119E+02 -.573E+01 -.640E+01   0.118E+02 0.618E+01 0.611E+01   0.411E-01 -.454E+00 0.291E+00
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   0.106E+01 -.151E+02 0.151E+03   0.426E+01 0.162E+02 -.176E+03   -.431E+01 -.923E+00 0.203E+02
   -.875E+01 -.873E+01 0.145E+03   0.136E+02 0.100E+02 -.170E+03   -.394E+01 -.104E+01 0.202E+02
   -.118E+02 -.411E+01 0.148E+03   0.172E+02 0.435E+01 -.173E+03   -.437E+01 -.183E+00 0.203E+02
   -.141E+02 -.813E+01 0.150E+03   0.196E+02 0.855E+01 -.175E+03   -.448E+01 -.330E+00 0.203E+02
   -.255E+02 -.198E+02 0.152E+03   0.296E+02 0.212E+02 -.177E+03   -.332E+01 -.114E+01 0.203E+02
   -.134E+02 -.727E+01 0.144E+03   0.187E+02 0.859E+01 -.169E+03   -.430E+01 -.107E+01 0.202E+02
   -.129E+02 -.648E+01 0.147E+03   0.179E+02 0.687E+01 -.172E+03   -.404E+01 -.307E+00 0.202E+02
   -.130E+02 -.115E+02 0.147E+03   0.182E+02 0.115E+02 -.172E+03   -.421E+01 -.241E-01 0.203E+02
   -.103E+03 0.384E+02 -.562E+01   0.123E+03 -.448E+02 0.913E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.891E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.282E+01
   -.671E+02 0.126E+03 0.438E+02   0.880E+02 -.134E+03 -.410E+02   -.169E+02 0.624E+01 -.228E+01
   -.109E+03 0.421E+02 -.526E+01   0.129E+03 -.490E+02 0.886E+01   -.162E+02 0.562E+01 -.290E+01
   -.109E+03 0.414E+02 -.430E+01   0.129E+03 -.479E+02 0.769E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.892E+01   0.127E+03 -.490E+02 0.123E+02   -.163E+02 0.536E+01 -.277E+01
   -.110E+03 0.445E+02 -.475E+01   0.131E+03 -.513E+02 0.817E+01   -.167E+02 0.560E+01 -.276E+01
   -.109E+03 0.443E+02 -.637E+01   0.129E+03 -.502E+02 0.958E+01   -.162E+02 0.479E+01 -.257E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.527E+02 -.246E+02   0.170E+02 -.471E+01 0.244E+01
   0.110E+03 -.356E+02 0.437E+01   -.130E+03 0.418E+02 -.800E+01   0.162E+02 -.506E+01 0.293E+01
   0.108E+03 -.394E+02 0.706E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.539E+01 0.265E+01
   0.108E+03 -.430E+02 0.601E+01   -.128E+03 0.494E+02 -.957E+01   0.163E+02 -.517E+01 0.287E+01
   0.105E+03 -.447E+02 0.922E+01   -.125E+03 0.515E+02 -.127E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.394E+02 0.113E+01   -.125E+03 0.467E+02 -.428E+01   0.161E+02 -.593E+01 0.253E+01
   0.107E+03 -.411E+02 0.595E+01   -.127E+03 0.476E+02 -.930E+01   0.163E+02 -.534E+01 0.270E+01
   0.104E+03 -.465E+02 0.427E+01   -.124E+03 0.531E+02 -.781E+01   0.161E+02 -.537E+01 0.285E+01
   -.679E+02 -.564E+02 0.744E+02   0.820E+02 0.625E+02 -.881E+02   -.114E+02 -.496E+01 0.111E+02
   -.722E+02 -.473E+02 0.733E+02   0.861E+02 0.537E+02 -.867E+02   -.112E+02 -.517E+01 0.109E+02
   -.728E+02 -.355E+02 0.720E+02   0.868E+02 0.427E+02 -.858E+02   -.113E+02 -.584E+01 0.112E+02
   -.739E+02 -.485E+02 0.781E+02   0.873E+02 0.556E+02 -.915E+02   -.109E+02 -.571E+01 0.109E+02
   -.765E+02 -.522E+02 0.739E+02   0.902E+02 0.586E+02 -.870E+02   -.111E+02 -.514E+01 0.107E+02
   -.758E+02 -.453E+02 0.739E+02   0.898E+02 0.518E+02 -.876E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.719E+02   0.873E+02 0.515E+02 -.850E+02   -.112E+02 -.541E+01 0.107E+02
   -.741E+02 -.511E+02 0.778E+02   0.882E+02 0.584E+02 -.911E+02   -.115E+02 -.588E+01 0.108E+02
   0.780E+02 0.456E+02 -.725E+02   -.921E+02 -.523E+02 0.861E+02   0.114E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.768E+02   -.102E+03 -.556E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.734E+02 0.510E+02 -.729E+02   -.874E+02 -.577E+02 0.863E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.492E+02 -.742E+02   -.866E+02 -.560E+02 0.875E+02   0.112E+02 0.553E+01 -.108E+02
   0.722E+02 0.463E+02 -.751E+02   -.858E+02 -.533E+02 0.887E+02   0.110E+02 0.566E+01 -.110E+02
   0.620E+02 0.455E+02 -.808E+02   -.763E+02 -.521E+02 0.949E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.871E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.455E+02 -.770E+02   -.881E+02 -.521E+02 0.907E+02   0.112E+02 0.531E+01 -.110E+02
   -.303E+02 -.206E+02 -.148E+02   0.307E+02 0.199E+02 0.155E+02   -.128E+00 0.702E+00 -.330E+00
 -----------------------------------------------------------------------------------------------
   0.160E+00 -.168E+01 0.154E+01   0.369E-12 0.238E-12 -.355E-14   0.363E+00 0.103E+01 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60056      2.72076      4.97735         0.003359      0.021106     -0.005989
      1.60947     -1.00046     11.88428        -0.002956     -0.000167      0.003036
      1.85469     10.11448      4.95417         0.016839     -0.011204      0.000189
     -0.22111      6.48649     11.87367        -0.019206     -0.008858      0.002111
     10.92743      2.64910      4.98903         0.000120      0.000149      0.002984
      8.95037     -0.96606     11.85303         0.003105      0.013282     -0.006615
      9.10215     10.13002      4.99019        -0.011707     -0.007950      0.002808
      7.20037      6.46559     11.84064         0.024413     -0.014815      0.003508
     -0.06608      1.22867      1.91837        -0.002775     -0.004153      0.009565
     -2.03761     -2.43439      8.79690        -0.000234      0.001951      0.000306
     -1.86971      8.70619      1.87695         0.001653     -0.004938      0.000565
     -3.84833      5.08557      8.77857         0.002572     -0.001584     -0.005728
      7.27241      1.22741      1.91922         0.003598      0.000688      0.002901
      5.29564     -2.40760      8.81839         0.002037      0.001639      0.008260
      5.46963      8.73394      1.89188         0.001103     -0.001655     -0.002004
      3.48203      5.02570      8.76663         0.004244     -0.017466      0.000853
      1.85288     -5.25339     12.34260        -0.004553     -0.002713      0.003206
      2.03419      5.94982      5.47023        -0.000571      0.001435      0.000911
      0.05563      2.29426     12.33858         0.001832     -0.000156     -0.000038
     11.18766     -1.59443      5.45775        -0.002139      0.001076     -0.000527
      9.20408     -5.19901     12.34846        -0.001066      0.001849     -0.001317
      9.36234      5.93537      5.46131         0.002179      0.000614      0.000773
      7.38055      2.28253     12.34207        -0.001579      0.000366     -0.000080
     -0.29730      5.45115      1.41770         0.000364     -0.001388     -0.001824
     -2.27944      1.81263      8.29884         0.000537     -0.000264      0.001197
     -2.12589     12.95779      1.38738        -0.002051     -0.002005     -0.002750
     -4.09178      9.30070      8.30049        -0.000781      0.001421     -0.000516
      7.02054      5.44415      1.42741         0.000943      0.000299      0.001641
      5.04308      1.78420      8.30298         0.000916     -0.001515     -0.004040
      5.22568     12.96455      1.41880        -0.002410      0.000941     -0.000250
      3.23880      9.35995      8.26680         0.004064      0.006305      0.003197
      3.82966      5.40158      1.17108        -0.000028     -0.004549      0.005409
      1.84158      1.76413      8.06204         0.001742     -0.000135     -0.003813
      2.03024     12.89988      1.17061        -0.003575      0.005503      0.002730
      0.03088      9.28719      8.03885         0.001705      0.001666      0.004272
     11.15887      5.39672      1.16964         0.005323      0.000180      0.005345
      9.18535      1.74704      8.06232         0.004179      0.001301     -0.002781
      9.34561     12.91564      1.16334        -0.004170      0.001715     -0.000331
      7.36854      9.24423      8.05978        -0.003945      0.001115     -0.000561
     -0.28718     -1.50798      5.71836        -0.003204      0.004540      0.002451
     -2.26886     -5.16968     12.56604         0.000472     -0.003350      0.000856
     -2.09539      5.98868      5.70437         0.003806      0.004400     -0.003156
     -4.07426      2.33744     12.58275        -0.001026     -0.001906      0.003027
      7.11590     -1.53055      5.71444         0.001294      0.000487      0.002305
      5.03239     -5.17124     12.60222        -0.003231     -0.001185      0.002751
      5.22864      5.98507      5.71287        -0.003166      0.000418      0.000901
      3.24880      2.33969     12.58255         0.000860      0.001916     -0.000721
      3.77222      2.43024      1.05625         0.002895     -0.002620      0.005491
      1.74604     -1.22221      8.03016        -0.000718     -0.003993     -0.000694
      1.97548      9.92547      1.07368        -0.002787     -0.006403      0.000360
     -0.01743      6.29886      7.95647         0.002497      0.001112     -0.000408
     11.09644      2.40111      1.08247        -0.001953     -0.002864     -0.001039
      9.17007     -1.23145      7.96646         0.012129      0.002077     -0.006658
      9.30245      9.92687      1.07452        -0.001216      0.000062     -0.000444
      7.31463      6.26836      7.95596        -0.000576     -0.011377     -0.003984
     -0.23110      1.46936      5.80868         0.007884      0.004937     -0.007106
     -2.22350     -2.18792     12.67797         0.000442     -0.003481      0.001162
     -2.05047      8.96742      5.80483         0.005745     -0.002539     -0.003359
     -4.02367      5.31486     12.67786         0.000334     -0.002654     -0.001445
      7.08994      1.45157      5.81559        -0.004232     -0.003820     -0.001351
      5.09890     -2.19382     12.69105        -0.000605      0.000578     -0.000526
      5.29476      8.96894      5.79830        -0.004224     -0.001364      0.001236
      3.29289      5.31723     12.68316        -0.003382     -0.006210     -0.004033
      3.62164     -0.19469      2.67154        -0.000898     -0.004956      0.002342
      1.63230     -3.85282      9.63531         0.003214     -0.003295      0.002187
      1.83244      7.31869      2.74335         0.001025     -0.002113     -0.000461
     -0.15154      3.69265      9.62367         0.000237      0.005644     -0.004615
     10.95647     -0.20605      2.74603        -0.001977     -0.000342     -0.001114
      8.98286     -3.84308      9.60601         0.001066      0.006681     -0.001046
      9.15678      7.31528      2.74341        -0.001836     -0.001702     -0.004267
      7.17385      3.65764      9.62516         0.001813     -0.000005      0.000001
     -0.09180      4.07407      4.13673        -0.001415      0.002561     -0.000975
     -2.07535      0.42353     11.01196        -0.000796     -0.000864      0.000069
     -1.95489     11.56552      4.10684         0.001307      0.002960     -0.000975
     -3.87917      7.92509     11.01281         0.000902     -0.002415     -0.001910
      7.22670      4.06255      4.14479         0.000308     -0.001358     -0.001183
      5.24745      0.41336     11.02149        -0.001089      0.002904     -0.001823
      5.48184     11.57352      4.12485        -0.003621     -0.000303     -0.000594
      3.40245      7.93178     11.02819        -0.003454      0.000813      0.002964
     -1.79923     -1.97705      5.84265         0.001826      0.002207     -0.001959
     -3.79744     -5.62099     12.70124         0.000180      0.001798     -0.001999
     -3.62049      5.54571      5.84226         0.001924      0.005535     -0.000579
     -5.60114      1.89650     12.71992         0.001873     -0.001205     -0.001453
      5.59870     -2.02340      5.87286        -0.000297      0.006191      0.004645
      3.51842     -5.63836     12.73259        -0.006140      0.003410      0.006748
      3.69989      5.54752      5.85431         0.003627     -0.001277     -0.001717
      1.72278      1.90036     12.71923        -0.001140     -0.000856      0.000659
      5.35592      5.84054      1.03631         0.002426     -0.000987      0.002304
      3.37514      2.17815      7.92521         0.000688      0.001728     -0.001544
      3.55386     13.34648      1.04545        -0.004869     -0.000624     -0.000946
      1.56716      9.70861      7.90988        -0.000271      0.003859      0.009154
     12.68485      5.83960      1.03371         0.000226      0.003044     -0.003310
     10.70484      2.20698      7.91216        -0.001337     -0.000191     -0.000001
     10.86867     13.36658      1.01166         0.000031     -0.001580     -0.004496
      8.89164      9.69149      7.92630         0.000479      0.000166     -0.001555
      3.88921      1.36658      2.28585        -0.006957     -0.001249      0.005795
      1.83620     -2.26258      9.26420        -0.002109     -0.001603      0.001838
      2.09964      8.88385      2.31381         0.002712     -0.001815     -0.004208
      0.10211      5.26483      9.20482         0.001409     -0.002303     -0.000257
     11.22395      1.36188      2.31952        -0.001133      0.001838     -0.001225
      9.28125     -2.28471      9.20096         0.005659      0.004070      0.002772
      9.41992      8.88233      2.31324         0.001314     -0.001139     -0.000726
      7.44069      5.22145      9.19160         0.000436      0.000779      0.000074
     -0.34700      2.50666      4.56520        -0.002696      0.003148      0.002384
     -2.34221     -1.14252     11.44158         0.003342     -0.001727      0.002316
     -2.18902     10.01563      4.56007         0.004694      0.003578     -0.000118
     -4.16012      6.36490     11.44751         0.001011     -0.002747     -0.002196
      6.96496      2.49613      4.57812         0.001854      0.001715     -0.001992
      4.97425     -1.15082     11.45296        -0.001970      0.000140      0.000977
      5.18805     10.01476      4.56031        -0.000989     -0.001591     -0.000456
      3.18051      6.37472     11.43864        -0.004463      0.001828     -0.001721
      5.03542      2.33566      0.10768        -0.004468     -0.007570      0.003799
      3.05231     -1.33813      7.11608        -0.000763     -0.007293      0.000066
      3.23505      9.86114      0.11209         0.000974     -0.000090     -0.002754
      1.25080      6.22345      7.00347         0.000722      0.002527      0.001373
     12.34674      2.28733      0.10032        -0.001788     -0.002473     -0.002937
     10.41833     -1.32896      6.99595        -0.001244      0.005430      0.002594
     10.56406      9.84490      0.11600         0.000981     -0.000215     -0.000081
      8.56956      6.20035      6.98961         0.001539      0.001069     -0.001134
     -1.48904      1.54619      6.76925        -0.003051      0.001626      0.006140
     -3.48360     -2.11861     13.64124        -0.000464     -0.004100     -0.003037
     -3.30651      9.04755      6.76595        -0.000152      0.005655      0.001451
     -5.28851      5.38500     13.63423         0.001533     -0.000554     -0.003114
      5.82048      1.51123      6.76721         0.001900     -0.000843     -0.003556
      3.84582     -2.12539     13.65878        -0.001896      0.001731      0.000191
      4.02634      9.06413      6.75269        -0.000177     -0.000292      0.000418
      2.03081      5.41528     13.63391        -0.005462     -0.000263     -0.000035
      4.85628     -1.08424      2.12070        -0.003676     -0.002890     -0.002582
      2.87867     -4.67321      8.97058        -0.001718     -0.002572      0.004700
      3.05793      6.44559      2.11971         0.004369     -0.004946      0.004325
      1.08640      2.84014      8.98781         0.002510     -0.003591      0.002299
     12.18302     -1.07388      2.11497         0.002761     -0.001540     -0.000502
     10.19295     -4.74800      9.00917         0.000425      0.002704     -0.001636
     10.38373      6.43914      2.11822         0.001502     -0.000211     -0.000411
      8.40342      2.78087      9.01397        -0.001026      0.005439      0.003789
     -1.32365      4.94135      4.75754         0.003249      0.003351     -0.002233
     -3.30692      1.28930     11.63578         0.001518     -0.005124     -0.002796
     -3.09785     12.48914      4.77213         0.002210      0.001941     -0.003561
     -5.10183      8.81450     11.62564        -0.003575     -0.001913      0.004222
      5.99449      4.93035      4.76958         0.000774     -0.002211     -0.002399
      4.02195      1.29427     11.63575         0.000981      0.001198     -0.004938
      4.28077     12.47654      4.75436        -0.004795     -0.004390      0.003751
      2.20894      8.81303     11.65061        -0.005927      0.000870      0.003280
      3.68895     -0.20599      4.29652        -0.005056     -0.002152      0.001444
      1.73704     -3.92528     11.22696        -0.004230     -0.001695      0.003580
      1.91998      7.27871      4.34295        -0.000843      0.000293      0.000404
     -0.06122      3.63309     11.22122         0.001184     -0.000387      0.000150
     11.04480     -0.25966      4.34236        -0.001376      0.001666      0.001742
      9.03406     -3.90863     11.20810         0.000870      0.001633     -0.001964
      9.24522      7.27022      4.34145         0.001042      0.001468     -0.001822
      7.25161      3.61875     11.22447        -0.000924      0.000852     -0.002468
     -0.17418      4.11588      2.53737        -0.002026     -0.000018     -0.002069
     -2.15698      0.47479      9.41402        -0.000952     -0.000832      0.003889
     -2.02205     11.63006      2.51883        -0.002561     -0.001454     -0.003158
     -3.95886      7.96513      9.41533        -0.002669      0.001278     -0.000588
      7.13526      4.10730      2.54644         0.001052      0.000310      0.000391
      5.16597      0.45096      9.42209         0.000506      0.000451     -0.001578
      5.38115     11.62538      2.52859        -0.005430      0.000795      0.001467
      3.39935      8.03384      9.42961         0.003579      0.007036      0.003451
      3.66933      3.89080      1.75624        -0.000566     -0.001120      0.004066
      1.65364      0.26459      8.67023         0.000452     -0.002437     -0.001181
      1.86007     11.39841      1.76318        -0.001159     -0.003187     -0.000068
     -0.13313      7.78125      8.62670         0.001863      0.001825      0.002961
     11.01415      3.87987      1.74394         0.004336      0.000332     -0.003342
      9.06102      0.23628      8.65259        -0.002352      0.005540      0.002076
      9.19876     11.40714      1.74597        -0.000473      0.002365     -0.002499
      7.20240      7.73861      8.64889        -0.001896      0.004344     -0.001311
     -0.12160     -0.00669      5.12665        -0.002696      0.002965      0.001890
     -2.12305     -3.66033     11.98520         0.003785     -0.002720      0.000860
     -1.93454      7.50002      5.11935         0.002750      0.008608      0.001528
     -3.90837      3.84512     11.99607         0.000733     -0.001895     -0.001939
      7.20496     -0.02153      5.12619         0.006775     -0.000227     -0.001557
      5.20214     -3.67207     12.00865        -0.003250      0.002444      0.002345
      5.38828      7.49292      5.12595        -0.000213      0.001779     -0.003314
      3.40350      3.85204     11.99456        -0.000527      0.003718     -0.000581
      1.31252      4.54315      4.73284         0.000702      0.001816      0.000654
     -0.66948      0.88845     11.60520        -0.000479     -0.000677      0.000506
     -0.49689     11.99418      4.68108         0.004459      0.004183     -0.007911
     -2.47038      8.37501     11.61169        -0.000927     -0.001635     -0.001865
      8.63566      4.52837      4.72881        -0.000702      0.000868      0.000783
      6.65767      0.87363     11.60840        -0.001936      0.000823     -0.002622
      6.89430     12.02050      4.71624        -0.002126      0.000783      0.000198
      4.84042      8.41227     11.59252        -0.002190      0.001438      0.004247
      2.21147     -0.67528      2.12442        -0.006234     -0.002372     -0.002545
      0.23530     -4.33223      9.03699        -0.002905      0.001181      0.001930
      0.42276      6.85677      2.15650         0.002403     -0.001967     -0.002699
     -1.55459      3.22005      9.03192         0.002302     -0.001022      0.002021
      9.54761     -0.66295      2.15290         0.000119     -0.000350     -0.000946
      7.56680     -4.28466      9.01360         0.001040      0.008915     -0.006250
      7.74713      6.85070      2.15914         0.001671      0.000243      0.000739
      5.76696      3.19364      9.03133         0.002660     -0.002149     -0.002937
      1.17114      1.76824      6.57768         0.000491      0.005431     -0.001315
     -0.82429     -1.88666     13.45042        -0.002297     -0.003007     -0.001987
     -0.64865      9.30973      6.55650         0.006855      0.003594      0.005464
     -2.62957      5.63365     13.45473        -0.001049     -0.003924     -0.001981
      8.48541      1.75521      6.59021         0.001139      0.003076      0.001743
      6.50466     -1.89035     13.44990        -0.000615      0.001458     -0.001512
      6.68503      9.27192      6.58199        -0.000142     -0.001043     -0.000321
      4.68926      5.64801     13.44234        -0.005190      0.000548     -0.000075
      2.37413      2.11362      0.29109        -0.005624     -0.002974      0.001513
      0.39106     -1.53401      7.19785        -0.002751     -0.000714     -0.001462
      0.57591      9.61774      0.30549         0.001614     -0.002027     -0.000294
     -1.40879      5.97616      7.18178         0.002360      0.002610     -0.000206
      9.69868      2.09315      0.31294        -0.002996      0.001381      0.002409
      7.77533     -1.54113      7.19639         0.001801      0.000270      0.001242
      7.90288      9.62602      0.30211         0.001808      0.000072     -0.001883
      5.91079      5.96317      7.19234         0.001817     -0.000843     -0.000644
      3.85271     -1.58034      5.49146         0.000184     -0.000221      0.000481
 -----------------------------------------------------------------------------------
    total drift:                                0.028462     -0.027629     -0.015715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19110458 eV

  energy  without entropy=    -2095.16289510  energy(sigma->0) =    -2095.17699984

 d Force = 0.2436488E-03[ 0.219E-03, 0.268E-03]  d Energy = 0.2474457E-03-0.380E-05
 d Force =-0.3273471E-02[-0.364E-02,-0.291E-02]  d Ewald  =-0.3272860E-02-0.611E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      7.6571: real time      7.6923


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.383E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3796
 eigenvalue spectrum of G is  3.8241  0.0513  0.2634


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.1836: real time      0.1903
    FEWALD:  cpu time      0.2529: real time      0.2540
    ORTHCH:  cpu time      5.4688: real time      5.4948
    POTLOK:  cpu time      7.6325: real time      7.6686
    EDDIAG:  cpu time    127.7058: real time    128.3991
    CHARGE:  cpu time      3.4069: real time      3.4221
 writing wavefunctions
     LOOP+:  cpu time   2249.6889: real time   2267.3873


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      4.5645: real time      4.5879
    SETDIJ:  cpu time      3.1542: real time      3.1697
    TRIAL :  cpu time     86.9862: real time     87.4600
    CORREC:  cpu time     87.1681: real time     87.6823
    CHARGE:  cpu time      0.2573: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    182.1455: real time    183.1740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1763593E-02  (-0.1560920E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9854485 magnetization       3.5728885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.42642893
  -exchange      EXHF   =      4799.98133353
  -V(xc)+E(xc)   XCENC  =      1967.01125445
  PAW double counting   =    318909.23543173  -318031.72059138
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18467232
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18934039 eV

  energy without entropy =    -2095.16113091  energy(sigma->0) =    -2095.17523565
  exchange ACFDT corr.  =        -0.62081742  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2469
    SETDIJ:  cpu time      2.6830: real time      2.6943
    TRIAL :  cpu time     85.8940: real time     86.3651
    CORREC:  cpu time     87.0210: real time     87.4924
    CHARGE:  cpu time      0.2588: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    176.1133: real time    177.0721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568574E-02  (-0.3050605E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856024 magnetization       3.5728910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.36009853
  -exchange      EXHF   =      4799.97858725
  -V(xc)+E(xc)   XCENC  =      1967.00987508
  PAW double counting   =    318906.31563035  -318028.79977096
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24946470
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19090896 eV

  energy without entropy =    -2095.16269948  energy(sigma->0) =    -2095.17680422
  exchange ACFDT corr.  =        -0.62095001  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2470
    SETDIJ:  cpu time      2.6961: real time      2.7076
    TRIAL :  cpu time     85.8134: real time     86.3028
    CORREC:  cpu time     87.2170: real time     87.6937
    CHARGE:  cpu time      0.2577: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    176.2419: real time    177.2246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3051502E-03  (-0.4749269E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855923 magnetization       3.5728829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.39175024
  -exchange      EXHF   =      4799.98060882
  -V(xc)+E(xc)   XCENC  =      1967.01094699
  PAW double counting   =    318907.28202986  -318029.76727692
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22010517
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19121411 eV

  energy without entropy =    -2095.16300463  energy(sigma->0) =    -2095.17710937
  exchange ACFDT corr.  =        -0.62092734  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2462
    SETDIJ:  cpu time      2.6999: real time      2.7114
    TRIAL :  cpu time     86.0375: real time     86.4959
    CORREC:  cpu time     87.1554: real time     87.6178
    CHARGE:  cpu time      0.2507: real time      0.2522
    --------------------------------------------
      LOOP:  cpu time    176.4003: real time    177.3372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4747568E-04  (-0.1177209E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855694 magnetization       3.5728898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.39438953
  -exchange      EXHF   =      4799.98061044
  -V(xc)+E(xc)   XCENC  =      1967.01096623
  PAW double counting   =    318907.56104989  -318030.04607990
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21775127
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19126159 eV

  energy without entropy =    -2095.16305211  energy(sigma->0) =    -2095.17715685
  exchange ACFDT corr.  =        -0.62092511  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2456
    SETDIJ:  cpu time      2.6846: real time      2.6977
    TRIAL :  cpu time     85.9729: real time     86.4402
    CORREC:  cpu time     86.9769: real time     87.4726
    CHARGE:  cpu time      0.2612: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    176.1506: real time    177.1323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176699E-04  (-0.2937131E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855729 magnetization       3.5728950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.39008068
  -exchange      EXHF   =      4799.98019066
  -V(xc)+E(xc)   XCENC  =      1967.01077219
  PAW double counting   =    318907.29166742  -318029.77671584
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22143965
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19127335 eV

  energy without entropy =    -2095.16306387  energy(sigma->0) =    -2095.17716861
  exchange ACFDT corr.  =        -0.62093369  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2458
    SETDIJ:  cpu time      2.6858: real time      2.6980
    TRIAL :  cpu time     85.9718: real time     86.4529
    CORREC:  cpu time     87.2209: real time     87.7169
    CHARGE:  cpu time      0.3170: real time      0.3227
    --------------------------------------------
      LOOP:  cpu time    176.4518: real time    177.4605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2931266E-05  (-0.9579313E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855761 magnetization       3.5728953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.39020861
  -exchange      EXHF   =      4799.98024956
  -V(xc)+E(xc)   XCENC  =      1967.01080209
  PAW double counting   =    318906.97949728  -318029.46463305
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22131610
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19127628 eV

  energy without entropy =    -2095.16306680  energy(sigma->0) =    -2095.17717154
  exchange ACFDT corr.  =        -0.62093968  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      2.3006: real time      2.3110
    SETDIJ:  cpu time      2.6879: real time      2.7006
    TRIAL :  cpu time     85.7801: real time     86.2702
    CORREC:  cpu time     88.3969: real time     88.8716
    EDDIAG:  cpu time     83.9930: real time     84.4514
    CHARGE:  cpu time      0.2959: real time      0.2973
    --------------------------------------------
      LOOP:  cpu time    263.4555: real time    264.9241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9533351E-06  (-0.3847299E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855744 magnetization       3.5728942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.83517707
  -Hartree energ DENC   =    -27113.39112942
  -exchange      EXHF   =      4799.98037612
  -V(xc)+E(xc)   XCENC  =      1967.01085287
  PAW double counting   =    318906.84627770  -318029.33141370
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22055249
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19127724 eV

  energy without entropy =    -2095.16306776  energy(sigma->0) =    -2095.17717250
  exchange ACFDT corr.  =        -0.62094374  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8966


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2718       2  -5.0976       3  -5.2816       4  -5.1686       5  -5.1287
       6  -5.1732       7  -5.1364       8  -5.2722       9  -5.2534      10  -5.1527
      11  -5.1699      12  -5.0943      13  -5.1953      14  -5.2122      15  -5.1128
      16  -5.2700      17 -70.7243      18 -70.7506      19 -70.6984      20 -70.7327
      21 -71.2034      22 -70.6931      23 -70.7054      24 -70.7340      25 -70.6913
      26 -70.8853      27 -70.7346      28 -70.7029      29 -70.7392      30 -70.7814
      31 -71.0778      32 -81.9813      33 -82.0298      34 -82.0843      35 -82.0980
      36 -82.0050      37 -81.9660      38 -82.0287      39 -82.0181      40 -82.0977
      41 -82.0805      42 -81.9727      43 -81.9491      44 -82.0689      45 -82.1543
      46 -81.9903      47 -81.9817      48 -82.0588      49 -82.1352      50 -81.9662
      51 -81.9922      52 -82.1419      53 -81.9948      54 -81.9563      55 -81.9609
      56 -81.9816      57 -81.9789      58 -82.0900      59 -82.0108      60 -81.9998
      61 -81.9863      62 -82.0432      63 -82.1275      64 -82.0214      65 -81.6581
      66 -81.6295      67 -81.6203      68 -81.6600      69 -81.8210      70 -81.6074
      71 -81.6197      72 -81.6295      73 -81.5761      74 -82.0616      75 -81.6545
      76 -81.6165      77 -81.6235      78 -81.6649      79 -82.2833      80 -63.4579
      81 -63.6284      82 -63.3767      83 -63.3885      84 -63.8200      85 -63.5193
      86 -63.4339      87 -63.3815      88 -63.3959      89 -63.4479      90 -63.4789
      91 -63.6041      92 -63.4219      93 -63.3777      94 -63.4969      95 -63.4261
      96 -64.5112      97 -64.3301      98 -64.2405      99 -64.2371     100 -64.3129
     101 -64.3603     102 -64.2159     103 -64.2341     104 -64.2437     105 -64.2087
     106 -64.5626     107 -64.2693     108 -64.2400     109 -64.2468     110 -64.2930
     111 -64.6630     112 -63.3821     113 -63.8688     114 -63.2977     115 -63.3451
     116 -63.7207     117 -63.3472     118 -63.2925     119 -63.2958     120 -63.3058
     121 -63.3303     122 -63.3769     123 -63.4093     124 -63.3501     125 -63.3078
     126 -63.4847     127 -63.4077     128 -64.3889     129 -64.2016     130 -64.1222
     131 -64.1481     132 -64.1604     133 -64.2377     134 -64.1230     135 -64.1064
     136 -64.1124     137 -64.0808     138 -64.4334     139 -64.1857     140 -64.1266
     141 -64.1168     142 -64.2086     143 -64.5689     144 -64.2976     145 -63.1035
     146 -63.1151     147 -63.0809     148 -63.1151     149 -63.4509     150 -63.0612
     151 -63.0911     152 -63.1049     153 -63.0445     154 -63.4056     155 -63.1042
     156 -63.0775     157 -63.1010     158 -63.1290     159 -64.1010     160 -64.1810
     161 -64.2625     162 -64.1771     163 -64.1789     164 -64.2237     165 -64.1451
     166 -64.1394     167 -64.1512     168 -64.2009     169 -64.1712     170 -64.1636
     171 -64.1250     172 -64.2155     173 -64.2194     174 -64.1558     175 -64.1994
     176 -63.1009     177 -63.0354     178 -64.3609     179 -63.1236     180 -63.0593
     181 -63.0746     182 -63.1170     183 -64.5872     184 -63.3970     185 -63.1073
     186 -63.0881     187 -63.0567     188 -63.1175     189 -63.3509     190 -63.0506
     191 -63.0961     192 -64.2426     193 -64.2131     194 -64.3100     195 -64.2901
     196 -64.2173     197 -64.2138     198 -64.2610     199 -64.3096     200 -64.3016
     201 -64.3767     202 -64.1909     203 -64.2015     204 -64.3736     205 -64.2818
     206 -64.1935     207 -64.2090     208 -42.7060



 E-fermi :  -1.2579     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2363691592

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8174      1.00000
      2     -23.7528      1.00000
      3     -23.7166      1.00000
      4     -23.6952      1.00000
      5     -23.5944      1.00000
      6     -23.5858      1.00000
      7     -23.5539      1.00000
      8     -23.5493      1.00000
      9     -23.4674      1.00000
     10     -23.3761      1.00000
     11     -23.3373      1.00000
     12     -23.2864      1.00000
     13     -23.2724      1.00000
     14     -23.2546      1.00000
     15     -23.2452      1.00000
     16     -23.2243      1.00000
     17     -23.0495      1.00000
     18     -23.0289      1.00000
     19     -23.0139      1.00000
     20     -22.9963      1.00000
     21     -22.9907      1.00000
     22     -22.9824      1.00000
     23     -22.9631      1.00000
     24     -22.9570      1.00000
     25     -22.9518      1.00000
     26     -22.9449      1.00000
     27     -22.9295      1.00000
     28     -22.9254      1.00000
     29     -22.7023      1.00000
     30     -22.6207      1.00000
     31     -22.5768      1.00000
     32     -22.5479      1.00000
     33     -22.4490      1.00000
     34     -22.3996      1.00000
     35     -22.3698      1.00000
     36     -22.3442      1.00000
     37     -22.3384      1.00000
     38     -22.3372      1.00000
     39     -22.3159      1.00000
     40     -22.3105      1.00000
     41     -22.2974      1.00000
     42     -22.2886      1.00000
     43     -22.2740      1.00000
     44     -22.2595      1.00000
     45     -22.1398      1.00000
     46     -21.9754      1.00000
     47     -21.9398      1.00000
     48     -21.9052      1.00000
     49     -21.8626      1.00000
     50     -21.8553      1.00000
     51     -21.8543      1.00000
     52     -21.8318      1.00000
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    643       9.9426      0.00000
    644       9.9778      0.00000
    645       9.9857      0.00000
    646      10.0330      0.00000
    647      10.0835      0.00000
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    661      10.3417      0.00000
    662      10.3577      0.00000
    663      10.3804      0.00000
    664      10.3866      0.00000
    665      10.4088      0.00000
    666      10.4177      0.00000
    667      10.4958      0.00000
    668      10.5187      0.00000
    669      10.5337      0.00000
    670      10.5526      0.00000
    671      10.5566      0.00000
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    673      10.5659      0.00000
    674      10.5879      0.00000
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    695      11.0108      0.00000
    696      11.0153      0.00000
    697      11.0248      0.00000
    698      11.0426      0.00000
    699      11.1067      0.00000
    700      11.1746      0.00000
    701      11.1766      0.00000
    702      11.1928      0.00000
    703      11.2037      0.00000
    704      11.2146      0.00000
    705      11.2326      0.00000
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    730      11.7477      0.00000
    731      11.8065      0.00000
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    733      11.8376      0.00000
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    736      11.8541      0.00000
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    767      12.2858      0.00000
    768      12.3650      0.00000
 Fermi energy:        -1.2579341999

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7825      1.00000
      2     -23.7496      1.00000
      3     -23.7182      1.00000
      4     -23.6897      1.00000
      5     -23.5880      1.00000
      6     -23.5841      1.00000
      7     -23.5537      1.00000
      8     -23.5452      1.00000
      9     -23.4164      1.00000
     10     -23.3845      1.00000
     11     -23.3421      1.00000
     12     -23.2833      1.00000
     13     -23.2656      1.00000
     14     -23.2508      1.00000
     15     -23.2414      1.00000
     16     -23.2203      1.00000
     17     -23.0406      1.00000
     18     -23.0217      1.00000
     19     -23.0067      1.00000
     20     -22.9991      1.00000
     21     -22.9926      1.00000
     22     -22.9778      1.00000
     23     -22.9590      1.00000
     24     -22.9546      1.00000
     25     -22.9493      1.00000
     26     -22.9413      1.00000
     27     -22.9267      1.00000
     28     -22.9203      1.00000
     29     -22.6380      1.00000
     30     -22.6158      1.00000
     31     -22.5773      1.00000
     32     -22.5426      1.00000
     33     -22.4315      1.00000
     34     -22.3838      1.00000
     35     -22.3607      1.00000
     36     -22.3410      1.00000
     37     -22.3336      1.00000
     38     -22.3323      1.00000
     39     -22.3122      1.00000
     40     -22.3084      1.00000
     41     -22.2993      1.00000
     42     -22.2866      1.00000
     43     -22.2737      1.00000
     44     -22.2507      1.00000
     45     -21.9667      1.00000
     46     -21.9469      1.00000
     47     -21.9115      1.00000
     48     -21.8636      1.00000
     49     -21.8614      1.00000
     50     -21.8498      1.00000
     51     -21.8384      1.00000
     52     -21.8217      1.00000
     53     -21.8182      1.00000
     54     -21.8163      1.00000
     55     -21.8141      1.00000
     56     -21.8093      1.00000
     57     -21.7980      1.00000
     58     -21.7956      1.00000
     59     -21.7885      1.00000
     60     -21.7871      1.00000
     61     -21.7753      1.00000
     62     -21.7589      1.00000
     63     -21.7474      1.00000
     64     -21.7433      1.00000
     65     -21.7367      1.00000
     66     -21.7359      1.00000
     67     -21.6093      1.00000
     68     -21.5743      1.00000
     69     -21.5397      1.00000
     70     -21.4894      1.00000
     71     -21.4684      1.00000
     72     -21.4456      1.00000
     73     -21.4248      1.00000
     74     -21.4118      1.00000
     75     -21.3816      1.00000
     76     -21.3699      1.00000
     77     -21.3646      1.00000
     78     -21.3255      1.00000
     79     -21.3223      1.00000
     80     -21.2866      1.00000
     81     -21.2835      1.00000
     82     -21.2723      1.00000
     83     -21.2478      1.00000
     84     -21.2248      1.00000
     85     -21.1675      1.00000
     86     -21.1635      1.00000
     87     -21.1421      1.00000
     88     -21.1246      1.00000
     89     -21.0977      1.00000
     90     -21.0772      1.00000
     91     -21.0677      1.00000
     92     -21.0622      1.00000
     93     -21.0446      1.00000
     94     -21.0426      1.00000
     95     -21.0104      1.00000
     96     -21.0004      1.00000
     97     -20.9969      1.00000
     98     -20.9818      1.00000
     99     -20.9754      1.00000
    100     -20.9726      1.00000
    101     -20.9701      1.00000
    102     -20.9599      1.00000
    103     -20.9521      1.00000
    104     -20.9451      1.00000
    105     -20.9161      1.00000
    106     -20.9139      1.00000
    107     -20.9119      1.00000
    108     -20.8971      1.00000
    109     -20.8927      1.00000
    110     -20.8820      1.00000
    111     -20.8770      1.00000
    112     -20.8708      1.00000
    113     -20.8689      1.00000
    114     -20.8329      1.00000
    115     -20.8313      1.00000
    116     -20.8200      1.00000
    117     -20.7324      1.00000
    118     -20.7267      1.00000
    119     -20.6946      1.00000
    120     -20.6829      1.00000
    121     -20.6537      1.00000
    122     -20.6472      1.00000
    123     -20.5441      1.00000
    124     -20.5416      1.00000
    125     -20.5202      1.00000
    126     -20.5117      1.00000
    127     -20.4815      1.00000
    128     -20.4729      1.00000
    129     -13.5595      1.00000
    130     -13.5546      1.00000
    131     -13.5496      1.00000
    132     -13.5419      1.00000
    133     -13.5321      1.00000
    134     -13.5306      1.00000
    135     -13.5232      1.00000
    136     -13.5188      1.00000
    137     -13.5128      1.00000
    138     -13.5006      1.00000
    139     -13.4988      1.00000
    140     -13.4931      1.00000
    141     -13.4866      1.00000
    142     -13.4845      1.00000
    143     -13.4778      1.00000
    144     -13.4759      1.00000
    145     -13.4658      1.00000
    146     -13.4576      1.00000
    147     -13.4563      1.00000
    148     -13.4531      1.00000
    149     -13.4503      1.00000
    150     -13.4476      1.00000
    151     -13.4349      1.00000
    152     -13.4286      1.00000
    153     -13.4256      1.00000
    154     -13.4249      1.00000
    155     -13.4207      1.00000
    156     -13.4170      1.00000
    157     -13.4079      1.00000
    158     -13.4065      1.00000
    159     -13.3962      1.00000
    160     -13.3932      1.00000
    161     -13.3898      1.00000
    162     -13.3842      1.00000
    163     -13.3834      1.00000
    164     -13.3786      1.00000
    165     -13.3741      1.00000
    166     -13.3731      1.00000
    167     -13.3722      1.00000
    168     -13.3694      1.00000
    169     -13.3556      1.00000
    170     -13.3520      1.00000
    171     -13.3481      1.00000
    172     -13.3371      1.00000
    173     -13.3330      1.00000
    174     -13.3188      1.00000
    175     -13.3034      1.00000
    176     -13.2984      1.00000
    177     -11.5695      1.00000
    178     -11.4574      1.00000
    179     -11.3789      1.00000
    180     -11.3417      1.00000
    181     -10.9575      1.00000
    182     -10.9414      1.00000
    183     -10.8293      1.00000
    184     -10.8165      1.00000
    185     -10.8094      1.00000
    186     -10.7726      1.00000
    187     -10.7124      1.00000
    188     -10.6992      1.00000
    189     -10.6560      1.00000
    190     -10.5918      1.00000
    191     -10.5490      1.00000
    192     -10.4919      1.00000
    193     -10.1672      1.00000
    194     -10.1216      1.00000
    195     -10.0962      1.00000
    196     -10.0555      1.00000
    197     -10.0336      1.00000
    198      -9.9954      1.00000
    199      -9.9510      1.00000
    200      -9.9071      1.00000
    201      -9.8358      1.00000
    202      -9.8136      1.00000
    203      -9.7729      1.00000
    204      -9.7670      1.00000
    205      -9.2575      1.00000
    206      -9.0578      1.00000
    207      -8.9895      1.00000
    208      -8.9582      1.00000
    209      -8.9157      1.00000
    210      -8.8864      1.00000
    211      -8.8286      1.00000
    212      -8.8221      1.00000
    213      -8.7954      1.00000
    214      -8.7820      1.00000
    215      -8.7639      1.00000
    216      -8.6653      1.00000
    217      -8.6170      1.00000
    218      -8.4772      1.00000
    219      -8.4166      1.00000
    220      -8.3729      1.00000
    221      -8.2187      1.00000
    222      -8.1887      1.00000
    223      -8.1329      1.00000
    224      -8.0782      1.00000
    225      -8.0381      1.00000
    226      -8.0070      1.00000
    227      -7.9869      1.00000
    228      -7.9692      1.00000
    229      -7.9626      1.00000
    230      -7.9121      1.00000
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    235      -7.8206      1.00000
    236      -7.8101      1.00000
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    239      -7.7210      1.00000
    240      -7.7125      1.00000
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    255      -7.3234      1.00000
    256      -7.2669      1.00000
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    260      -6.8454      1.00000
    261      -6.8029      1.00000
    262      -6.7892      1.00000
    263      -6.7790      1.00000
    264      -6.7677      1.00000
    265      -6.7578      1.00000
    266      -6.7393      1.00000
    267      -6.7196      1.00000
    268      -6.6967      1.00000
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    276      -6.5442      1.00000
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    300      -6.0558      1.00000
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    462      -3.2258      1.00000
    463      -3.2239      1.00000
    464      -3.2113      1.00000
    465      -3.2096      1.00000
    466      -3.1919      1.00000
    467      -3.1817      1.00000
    468      -3.1621      1.00000
    469      -3.1500      1.00000
    470      -3.1461      1.00000
    471      -3.1243      1.00000
    472      -3.1066      1.00000
    473      -3.0986      1.00000
    474      -3.0905      1.00000
    475      -3.0781      1.00000
    476      -3.0624      1.00000
    477      -3.0533      1.00000
    478      -3.0449      1.00000
    479      -3.0293      1.00000
    480      -3.0194      1.00000
    481      -3.0151      1.00000
    482      -3.0082      1.00000
    483      -2.9986      1.00000
    484      -2.9870      1.00000
    485      -2.9683      1.00000
    486      -2.9655      1.00000
    487      -2.9421      1.00000
    488      -2.9209      1.00000
    489      -2.9049      1.00000
    490      -2.8943      1.00000
    491      -2.8825      1.00000
    492      -2.8706      1.00000
    493      -2.8497      1.00000
    494      -2.8460      1.00000
    495      -2.8343      1.00000
    496      -2.8317      1.00000
    497      -2.8184      1.00000
    498      -2.8065      1.00000
    499      -2.8008      1.00000
    500      -2.7924      1.00000
    501      -2.7632      1.00000
    502      -2.7606      1.00000
    503      -2.7499      1.00000
    504      -2.7417      1.00000
    505      -2.7296      1.00000
    506      -2.7194      1.00000
    507      -2.7147      1.00000
    508      -2.7058      1.00000
    509      -2.6926      1.00000
    510      -2.6674      1.00000
    511      -2.6532      1.00000
    512      -2.6380      1.00000
    513      -2.6296      1.00000
    514      -2.6175      1.00000
    515      -2.6063      1.00000
    516      -2.5815      1.00000
    517      -2.5715      1.00000
    518      -2.5590      1.00000
    519      -2.5438      1.00000
    520      -2.5378      1.00000
    521      -2.5269      1.00000
    522      -2.5229      1.00000
    523      -2.5084      1.00000
    524      -2.5021      1.00000
    525      -2.4881      1.00000
    526      -2.4787      1.00000
    527      -2.4551      1.00000
    528      -2.4471      1.00000
    529      -2.4374      1.00000
    530      -2.4290      1.00000
    531      -2.4228      1.00000
    532      -2.3903      1.00000
    533      -2.3864      1.00000
    534      -2.3736      1.00000
    535      -2.3224      1.00000
    536      -2.3102      1.00000
    537      -2.3024      1.00000
    538      -2.2906      1.00000
    539      -2.2736      1.00000
    540      -2.2363      1.00000
    541      -2.2202      1.00000
    542      -2.2002      1.00000
    543      -2.1831      1.00000
    544      -2.1525      1.00000
    545      -2.1071      1.00000
    546      -2.0860      1.00000
    547      -2.0782      1.00000
    548      -1.9970      1.00000
    549      -1.9852      1.00000
    550      -1.9307      1.00000
    551      -1.9202      1.00000
    552      -1.9006      1.00000
    553      -1.8915      1.00000
    554      -1.8848      1.00000
    555      -1.8740      1.00000
    556      -1.8495      1.00000
    557      -1.8308      1.00000
    558      -1.7800      1.00000
    559      -1.7648      1.00000
    560      -1.2580      0.50000
    561       3.9860      0.00000
    562       4.0402      0.00000
    563       4.4498      0.00000
    564       4.4868      0.00000
    565       4.6185      0.00000
    566       5.8323      0.00000
    567       7.0597      0.00000
    568       7.1415      0.00000
    569       7.1600      0.00000
    570       7.1850      0.00000
    571       7.2156      0.00000
    572       7.2541      0.00000
    573       7.3149      0.00000
    574       7.3932      0.00000
    575       7.4242      0.00000
    576       7.5373      0.00000
    577       7.5560      0.00000
    578       7.5694      0.00000
    579       7.9470      0.00000
    580       8.2900      0.00000
    581       8.3473      0.00000
    582       8.3921      0.00000
    583       8.3995      0.00000
    584       8.4237      0.00000
    585       8.4442      0.00000
    586       8.4656      0.00000
    587       8.5634      0.00000
    588       8.5750      0.00000
    589       8.6042      0.00000
    590       8.6529      0.00000
    591       8.7019      0.00000
    592       8.7852      0.00000
    593       8.8461      0.00000
    594       8.8677      0.00000
    595       8.8828      0.00000
    596       8.9858      0.00000
    597       9.0102      0.00000
    598       9.0821      0.00000
    599       9.1173      0.00000
    600       9.1256      0.00000
    601       9.1719      0.00000
    602       9.2043      0.00000
    603       9.2374      0.00000
    604       9.2480      0.00000
    605       9.2691      0.00000
    606       9.2719      0.00000
    607       9.2896      0.00000
    608       9.2951      0.00000
    609       9.3321      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4006      0.00000
    613       9.4109      0.00000
    614       9.4165      0.00000
    615       9.4179      0.00000
    616       9.4375      0.00000
    617       9.4746      0.00000
    618       9.5003      0.00000
    619       9.5058      0.00000
    620       9.5441      0.00000
    621       9.5852      0.00000
    622       9.6046      0.00000
    623       9.6191      0.00000
    624       9.6410      0.00000
    625       9.6643      0.00000
    626       9.6840      0.00000
    627       9.7028      0.00000
    628       9.7298      0.00000
    629       9.7409      0.00000
    630       9.7594      0.00000
    631       9.7783      0.00000
    632       9.7869      0.00000
    633       9.8016      0.00000
    634       9.8081      0.00000
    635       9.8163      0.00000
    636       9.8228      0.00000
    637       9.8368      0.00000
    638       9.8525      0.00000
    639       9.8722      0.00000
    640       9.8970      0.00000
    641       9.9327      0.00000
    642       9.9404      0.00000
    643       9.9539      0.00000
    644       9.9823      0.00000
    645       9.9935      0.00000
    646      10.0653      0.00000
    647      10.0953      0.00000
    648      10.1047      0.00000
    649      10.1298      0.00000
    650      10.1340      0.00000
    651      10.1829      0.00000
    652      10.2016      0.00000
    653      10.2168      0.00000
    654      10.2399      0.00000
    655      10.2634      0.00000
    656      10.2665      0.00000
    657      10.3190      0.00000
    658      10.3245      0.00000
    659      10.3306      0.00000
    660      10.3386      0.00000
    661      10.3632      0.00000
    662      10.3659      0.00000
    663      10.3878      0.00000
    664      10.3977      0.00000
    665      10.4214      0.00000
    666      10.4329      0.00000
    667      10.5058      0.00000
    668      10.5244      0.00000
    669      10.5406      0.00000
    670      10.5601      0.00000
    671      10.5654      0.00000
    672      10.5709      0.00000
    673      10.5770      0.00000
    674      10.5985      0.00000
    675      10.6132      0.00000
    676      10.6182      0.00000
    677      10.6560      0.00000
    678      10.6769      0.00000
    679      10.6877      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7186      0.00000
    683      10.7562      0.00000
    684      10.7695      0.00000
    685      10.8149      0.00000
    686      10.8715      0.00000
    687      10.8952      0.00000
    688      10.8961      0.00000
    689      10.9191      0.00000
    690      10.9433      0.00000
    691      10.9484      0.00000
    692      10.9639      0.00000
    693      10.9703      0.00000
    694      11.0071      0.00000
    695      11.0170      0.00000
    696      11.0316      0.00000
    697      11.0390      0.00000
    698      11.0532      0.00000
    699      11.1303      0.00000
    700      11.1796      0.00000
    701      11.1817      0.00000
    702      11.1990      0.00000
    703      11.2144      0.00000
    704      11.2257      0.00000
    705      11.2401      0.00000
    706      11.2742      0.00000
    707      11.2767      0.00000
    708      11.3139      0.00000
    709      11.3511      0.00000
    710      11.3831      0.00000
    711      11.4058      0.00000
    712      11.4181      0.00000
    713      11.4276      0.00000
    714      11.4306      0.00000
    715      11.4741      0.00000
    716      11.4888      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5326      0.00000
    720      11.5398      0.00000
    721      11.5534      0.00000
    722      11.6021      0.00000
    723      11.6072      0.00000
    724      11.6362      0.00000
    725      11.6525      0.00000
    726      11.6592      0.00000
    727      11.6782      0.00000
    728      11.6948      0.00000
    729      11.7541      0.00000
    730      11.7574      0.00000
    731      11.8081      0.00000
    732      11.8195      0.00000
    733      11.8447      0.00000
    734      11.8575      0.00000
    735      11.8599      0.00000
    736      11.8615      0.00000
    737      11.8718      0.00000
    738      11.8775      0.00000
    739      11.9165      0.00000
    740      11.9312      0.00000
    741      11.9416      0.00000
    742      11.9581      0.00000
    743      11.9659      0.00000
    744      11.9727      0.00000
    745      12.0021      0.00000
    746      12.0056      0.00000
    747      12.0196      0.00000
    748      12.0278      0.00000
    749      12.0379      0.00000
    750      12.0433      0.00000
    751      12.0627      0.00000
    752      12.0838      0.00000
    753      12.0931      0.00000
    754      12.0994      0.00000
    755      12.1304      0.00000
    756      12.1402      0.00000
    757      12.1570      0.00000
    758      12.1641      0.00000
    759      12.1743      0.00000
    760      12.2138      0.00000
    761      12.2231      0.00000
    762      12.2273      0.00000
    763      12.2397      0.00000
    764      12.2441      0.00000
    765      12.2726      0.00000
    766      12.2797      0.00000
    767      12.3115      0.00000
    768      12.3754      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.311  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.431   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.754   0.049  -0.147  -0.767  -0.056   0.135  -0.026   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.049   2.584  -0.011  -0.056  -0.608   0.008  -0.073   0.001  -0.005   0.023  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.008  -0.545   0.043  -0.001  -0.020  -0.005  -0.013  -0.024   0.010
 -0.767  -0.056   0.135   0.789   0.062  -0.122   0.030   0.001  -0.010   0.006  -0.025   0.004  -0.006
 -0.056  -0.608   0.008   0.062   0.643  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.008  -0.545  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.026  -0.073   0.043   0.030   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.020  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.006   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.957
--------------------------------------------------
tot        238.817 628.522   6.281 873.620



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.002   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.082   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    162.5369: real time    164.4798
    FORNL :  cpu time      0.6746: real time      0.6787
    STRESS:  cpu time      2.0944: real time      2.1050
    FORCOR:  cpu time      0.2122: real time      0.2134
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.54143-13339.97415-14528.98128   331.28120  -223.09814   894.47077
  Hartree  8697.76506  9746.35986  8669.26655   207.96344  -170.39790   710.38241
  E(xc)   -3261.09282 -3257.02064 -3259.95402    -0.99664    -0.05684     0.28544
  Local  -10023.60195-12226.39237 -9960.18088  -534.49093   398.08683 -1601.22889
  n-local  -530.33437  -581.81969  -550.38072    13.04994     0.03028    -3.29095
  augment   651.95551   657.58885   653.56513    -3.82673     0.21712    -0.84044
  Kinetic 19621.55022 19629.86178 19621.24249   -10.60815     7.46065    -1.49160
  Fock    -3082.96024 -3078.52412 -3082.26265     0.35677    -1.33179     0.93555
  -------------------------------------------------------------------------------------
  Total     -49.03963   -52.70010   -40.46500     2.72889    10.91022    -0.77771
  in kB     -25.92435   -27.85942   -21.39145     1.44260     5.76759    -0.41113
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.347E+01 -.107E+02 0.315E+02   -.384E+01 0.110E+02 -.309E+02   0.277E+00 -.208E+00 -.440E+00
   0.231E+01 -.581E+01 0.205E+02   -.266E+01 0.557E+01 -.200E+02   0.261E+00 0.184E+00 -.372E+00
   -.148E+00 0.782E+01 0.280E+02   0.198E+00 -.859E+01 -.276E+02   -.245E-01 0.561E+00 -.279E+00
   -.292E+01 -.108E+02 0.311E+02   0.244E+01 0.104E+02 -.306E+02   0.337E+00 0.328E+00 -.397E+00
   0.425E+01 -.681E+01 0.315E+02   -.453E+01 0.659E+01 -.309E+02   0.208E+00 0.162E+00 -.456E+00
   0.522E+01 0.315E+01 0.238E+02   -.551E+01 -.310E+01 -.233E+02   0.222E+00 -.266E-01 -.393E+00
   0.166E+01 -.558E+01 0.286E+02   -.217E+01 0.519E+01 -.281E+02   0.366E+00 0.282E+00 -.386E+00
   0.174E+02 -.163E+02 0.264E+02   -.173E+02 0.155E+02 -.259E+02   -.100E+00 0.567E+00 -.345E+00
   0.153E+00 0.190E+01 -.192E+02   0.885E-01 -.158E+01 0.189E+02   -.179E+00 -.236E+00 0.256E+00
   -.941E+00 0.869E+01 -.275E+02   0.120E+01 -.838E+01 0.271E+02   -.193E+00 -.231E+00 0.339E+00
   -.290E+01 0.682E+01 -.284E+02   0.320E+01 -.677E+01 0.277E+02   -.219E+00 -.378E-01 0.513E+00
   -.365E+01 0.481E+01 -.258E+02   0.397E+01 -.456E+01 0.252E+02   -.234E+00 -.185E+00 0.404E+00
   -.699E+01 0.257E+01 -.224E+02   0.737E+01 -.222E+01 0.219E+02   -.275E+00 -.261E+00 0.341E+00
   -.151E+02 0.156E+02 -.481E+02   0.153E+02 -.152E+02 0.477E+02   -.164E+00 -.331E+00 0.267E+00
   -.414E+01 0.746E+01 -.266E+02   0.449E+01 -.720E+01 0.260E+02   -.253E+00 -.191E+00 0.412E+00
   -.279E+01 -.114E+02 -.335E+02   0.319E+01 0.111E+02 0.328E+02   -.289E+00 0.216E+00 0.524E+00
   -.134E+02 -.489E+01 -.567E+01   0.126E+02 0.453E+01 0.481E+01   0.887E+00 0.391E+00 0.892E+00
   -.112E+02 -.779E+01 -.682E+01   0.105E+02 0.711E+01 0.596E+01   0.765E+00 0.751E+00 0.893E+00
   -.122E+02 -.720E+01 -.600E+01   0.114E+02 0.646E+01 0.522E+01   0.793E+00 0.802E+00 0.810E+00
   -.113E+02 -.758E+01 -.464E+01   0.108E+02 0.695E+01 0.396E+01   0.550E+00 0.691E+00 0.708E+00
   -.119E+02 -.573E+01 -.639E+01   0.118E+02 0.618E+01 0.610E+01   0.427E-01 -.453E+00 0.290E+00
   -.122E+02 -.611E+01 -.520E+01   0.114E+02 0.548E+01 0.440E+01   0.786E+00 0.690E+00 0.821E+00
   -.114E+02 -.677E+01 -.571E+01   0.106E+02 0.613E+01 0.500E+01   0.801E+00 0.691E+00 0.730E+00
   0.127E+02 0.817E+01 0.645E+01   -.119E+02 -.751E+01 -.564E+01   -.795E+00 -.720E+00 -.847E+00
   0.129E+02 0.541E+01 0.559E+01   -.121E+02 -.480E+01 -.482E+01   -.806E+00 -.657E+00 -.805E+00
   0.147E+02 0.721E+01 0.906E+01   -.141E+02 -.650E+01 -.874E+01   -.562E+00 -.766E+00 -.330E+00
   0.130E+02 0.864E+01 0.561E+01   -.123E+02 -.797E+01 -.474E+01   -.772E+00 -.727E+00 -.904E+00
   0.116E+02 0.702E+01 0.493E+01   -.108E+02 -.633E+01 -.419E+01   -.849E+00 -.752E+00 -.768E+00
   0.959E+01 0.235E+01 0.267E+01   -.882E+01 -.173E+01 -.184E+01   -.811E+00 -.683E+00 -.861E+00
   0.117E+02 0.695E+01 0.718E+01   -.108E+02 -.628E+01 -.636E+01   -.884E+00 -.731E+00 -.854E+00
   0.124E+02 0.118E+02 0.149E+01   -.117E+02 -.103E+02 -.158E+01   -.766E+00 -.163E+01 0.110E+00
   -.188E+02 -.127E+02 -.175E+02   0.210E+02 0.131E+02 0.171E+02   -.214E+01 -.402E+00 0.488E+00
   -.155E+02 -.170E+02 -.214E+02   0.176E+02 0.176E+02 0.207E+02   -.211E+01 -.566E+00 0.626E+00
   -.226E+02 -.116E+02 -.121E+02   0.250E+02 0.115E+02 0.114E+02   -.236E+01 0.135E+00 0.723E+00
   -.191E+02 -.584E+01 -.225E+02   0.210E+02 0.583E+01 0.221E+02   -.186E+01 -.394E-02 0.439E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.213E+01 -.494E+00 0.688E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.166E+02   -.219E+01 -.387E+00 0.452E+00
   -.169E+02 -.119E+02 -.155E+02   0.191E+02 0.122E+02 0.151E+02   -.207E+01 -.270E+00 0.392E+00
   -.187E+02 -.105E+02 -.191E+02   0.210E+02 0.106E+02 0.185E+02   -.226E+01 -.140E+00 0.602E+00
   0.281E+02 0.114E+02 0.180E+02   -.309E+02 -.114E+02 -.174E+02   0.281E+01 -.109E-01 -.611E+00
   0.212E+02 0.117E+02 0.182E+02   -.229E+02 -.118E+02 -.177E+02   0.163E+01 0.117E+00 -.474E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.216E+01 0.433E+00 -.587E+00
   0.187E+02 0.122E+02 0.179E+02   -.208E+02 -.126E+02 -.175E+02   0.201E+01 0.393E+00 -.440E+00
   -.147E+00 0.100E+02 0.190E+02   -.149E+01 -.104E+02 -.183E+02   0.161E+01 0.409E+00 -.739E+00
   0.185E+02 0.118E+02 0.180E+02   -.212E+02 -.116E+02 -.170E+02   0.262E+01 -.216E+00 -.926E+00
   0.178E+02 0.102E+02 0.178E+02   -.199E+02 -.105E+02 -.172E+02   0.202E+01 0.319E+00 -.614E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.163E+02   0.219E+01 0.561E+00 -.649E+00
   -.697E+01 0.589E+01 -.234E+02   0.948E+01 -.544E+01 0.205E+02   -.247E+01 -.451E+00 0.287E+01
   0.577E+01 0.529E+01 -.385E+02   -.372E+01 -.538E+01 0.367E+02   -.203E+01 0.838E-01 0.177E+01
   -.964E+01 0.123E+02 -.226E+02   0.120E+02 -.122E+02 0.199E+02   -.228E+01 -.851E-01 0.262E+01
   -.917E+01 0.864E+01 -.269E+02   0.114E+02 -.868E+01 0.243E+02   -.222E+01 0.370E-01 0.261E+01
   -.965E+01 0.664E+01 -.250E+02   0.113E+02 -.651E+01 0.231E+02   -.166E+01 -.128E+00 0.189E+01
   -.127E+02 0.755E+01 -.286E+02   0.149E+02 -.730E+01 0.257E+02   -.212E+01 -.243E+00 0.290E+01
   -.659E+01 0.102E+02 -.254E+02   0.897E+01 -.101E+02 0.227E+02   -.235E+01 -.946E-01 0.267E+01
   -.762E+01 0.950E+01 -.252E+02   0.998E+01 -.937E+01 0.225E+02   -.233E+01 -.122E+00 0.258E+01
   0.129E+02 -.139E+02 0.261E+02   -.154E+02 0.139E+02 -.234E+02   0.239E+01 0.478E-01 -.257E+01
   0.912E+01 -.901E+01 0.235E+02   -.114E+02 0.901E+01 -.210E+02   0.229E+01 0.465E-02 -.247E+01
   0.987E+01 -.367E+01 0.255E+02   -.124E+02 0.291E+01 -.225E+02   0.245E+01 0.752E+00 -.302E+01
   0.612E+01 -.928E+01 0.270E+02   -.854E+01 0.892E+01 -.247E+02   0.239E+01 0.350E+00 -.224E+01
   0.199E+01 -.166E+02 0.247E+02   -.428E+01 0.165E+02 -.222E+02   0.227E+01 0.717E-01 -.253E+01
   0.707E+01 -.872E+01 0.232E+02   -.945E+01 0.877E+01 -.204E+02   0.234E+01 -.454E-01 -.272E+01
   0.653E+01 -.659E+01 0.249E+02   -.852E+01 0.636E+01 -.225E+02   0.198E+01 0.232E+00 -.232E+01
   0.780E+01 -.104E+02 0.280E+02   -.101E+02 0.953E+01 -.246E+02   0.223E+01 0.847E+00 -.335E+01
   0.196E+01 -.246E+02 0.563E+01   -.525E+01 0.231E+02 -.557E+01   0.322E+01 0.151E+01 -.680E-01
   0.527E+00 -.997E+01 -.158E+02   -.398E+01 0.802E+01 0.181E+02   0.340E+01 0.191E+01 -.224E+01
   0.920E+00 -.136E+02 -.112E+02   -.413E+01 0.117E+02 0.130E+02   0.316E+01 0.184E+01 -.179E+01
   0.125E+01 -.180E+02 -.131E+02   -.461E+01 0.160E+02 0.151E+02   0.330E+01 0.199E+01 -.192E+01
   0.323E+00 -.186E+02 -.116E+02   -.355E+01 0.165E+02 0.137E+02   0.318E+01 0.203E+01 -.198E+01
   0.145E+00 -.157E+02 -.147E+02   -.308E+01 0.140E+02 0.161E+02   0.289E+01 0.172E+01 -.145E+01
   0.373E+00 -.149E+02 -.113E+02   -.377E+01 0.130E+02 0.133E+02   0.335E+01 0.190E+01 -.203E+01
   0.113E+01 -.176E+02 -.121E+02   -.429E+01 0.157E+02 0.141E+02   0.311E+01 0.186E+01 -.191E+01
   0.102E+01 0.148E+02 0.140E+02   0.213E+01 -.129E+02 -.159E+02   -.310E+01 -.187E+01 0.182E+01
   -.105E+01 0.162E+02 0.113E+02   0.427E+01 -.142E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.137E+02 0.277E+02 0.212E+02   -.123E+02 -.265E+02 -.239E+02   -.142E+01 -.121E+01 0.268E+01
   -.828E+00 0.156E+02 0.128E+02   0.415E+01 -.139E+02 -.148E+02   -.327E+01 -.172E+01 0.203E+01
   -.295E+01 0.144E+02 0.133E+02   0.629E+01 -.124E+02 -.153E+02   -.328E+01 -.193E+01 0.196E+01
   -.179E+01 0.153E+02 0.759E+01   0.506E+01 -.133E+02 -.955E+01   -.323E+01 -.190E+01 0.192E+01
   -.464E+01 0.201E+02 0.153E+02   0.788E+01 -.181E+02 -.172E+02   -.319E+01 -.202E+01 0.187E+01
   0.514E+00 0.193E+02 0.128E+02   0.987E+00 -.178E+02 -.145E+02   -.149E+01 -.145E+01 0.168E+01
   0.679E+02 0.674E+02 -.186E+02   -.809E+02 -.811E+02 0.251E+02   0.105E+02 0.111E+02 -.533E+01
   0.671E+02 0.672E+02 -.203E+02   -.784E+02 -.808E+02 0.268E+02   0.913E+01 0.110E+02 -.528E+01
   0.646E+02 0.658E+02 -.190E+02   -.773E+02 -.787E+02 0.257E+02   0.103E+02 0.104E+02 -.539E+01
   0.645E+02 0.644E+02 -.200E+02   -.771E+02 -.771E+02 0.266E+02   0.102E+02 0.103E+02 -.532E+01
   -.291E+02 0.946E+02 -.391E+02   0.158E+02 -.108E+03 0.458E+02   0.109E+02 0.112E+02 -.542E+01
   0.617E+02 0.666E+02 -.197E+02   -.747E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.540E+01
   0.638E+02 0.590E+02 -.226E+02   -.765E+02 -.716E+02 0.293E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.641E+02 -.218E+02   -.765E+02 -.769E+02 0.284E+02   0.104E+02 0.104E+02 -.534E+01
   -.653E+02 -.649E+02 0.190E+02   0.782E+02 0.777E+02 -.256E+02   -.104E+02 -.104E+02 0.538E+01
   -.641E+02 -.712E+02 0.157E+02   0.770E+02 0.834E+02 -.224E+02   -.105E+02 -.986E+01 0.537E+01
   -.687E+02 -.654E+02 0.224E+02   0.816E+02 0.783E+02 -.287E+02   -.104E+02 -.105E+02 0.510E+01
   -.671E+02 -.508E+02 0.106E+02   0.789E+02 0.629E+02 -.170E+02   -.955E+01 -.980E+01 0.516E+01
   -.631E+02 -.602E+02 0.212E+02   0.758E+02 0.729E+02 -.278E+02   -.103E+02 -.103E+02 0.538E+01
   -.635E+02 -.684E+02 0.228E+02   0.762E+02 0.816E+02 -.298E+02   -.102E+02 -.107E+02 0.561E+01
   -.584E+02 -.691E+02 0.262E+02   0.705E+02 0.825E+02 -.331E+02   -.981E+01 -.108E+02 0.563E+01
   -.627E+02 -.637E+02 0.186E+02   0.754E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.526E+01
   -.313E+02 -.580E+02 -.792E+02   0.387E+02 0.672E+02 0.950E+02   -.605E+01 -.745E+01 -.128E+02
   -.161E+02 -.454E+02 -.105E+03   0.217E+02 0.532E+02 0.122E+03   -.453E+01 -.631E+01 -.143E+02
   -.331E+02 -.423E+02 -.820E+02   0.404E+02 0.502E+02 0.979E+02   -.593E+01 -.643E+01 -.130E+02
   -.309E+02 -.516E+02 -.892E+02   0.378E+02 0.598E+02 0.106E+03   -.560E+01 -.661E+01 -.133E+02
   -.314E+02 -.508E+02 -.882E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.622E+01 -.134E+02
   -.351E+02 -.453E+02 -.928E+02   0.428E+02 0.538E+02 0.109E+03   -.624E+01 -.687E+01 -.131E+02
   -.288E+02 -.453E+02 -.860E+02   0.359E+02 0.532E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.299E+02 -.481E+02 -.849E+02   0.373E+02 0.560E+02 0.101E+03   -.597E+01 -.636E+01 -.128E+02
   0.345E+02 0.434E+02 0.899E+02   -.415E+02 -.514E+02 -.106E+03   0.565E+01 0.651E+01 0.131E+02
   0.315E+02 0.474E+02 0.839E+02   -.387E+02 -.551E+02 -.100E+03   0.583E+01 0.630E+01 0.131E+02
   0.411E+02 0.608E+02 0.898E+02   -.482E+02 -.703E+02 -.105E+03   0.574E+01 0.769E+01 0.121E+02
   0.321E+02 0.456E+02 0.890E+02   -.398E+02 -.535E+02 -.105E+03   0.630E+01 0.632E+01 0.129E+02
   0.252E+02 0.403E+02 0.891E+02   -.323E+02 -.482E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.305E+02 0.473E+02 0.789E+02   -.380E+02 -.551E+02 -.949E+02   0.606E+01 0.631E+01 0.130E+02
   0.275E+02 0.505E+02 0.894E+02   -.349E+02 -.583E+02 -.105E+03   0.601E+01 0.632E+01 0.130E+02
   0.280E+02 0.479E+02 0.916E+02   -.344E+02 -.582E+02 -.107E+03   0.515E+01 0.831E+01 0.122E+02
   -.103E+03 -.390E+01 0.998E+01   0.121E+03 0.564E+01 -.123E+02   -.145E+02 -.142E+01 0.189E+01
   -.593E+02 -.101E+02 -.828E+02   0.783E+02 0.108E+02 0.810E+02   -.154E+02 -.578E+00 0.157E+01
   -.103E+03 -.870E+00 0.106E+02   0.121E+03 0.284E+01 -.132E+02   -.142E+02 -.160E+01 0.205E+01
   -.103E+03 -.306E+01 0.545E+01   0.120E+03 0.489E+01 -.770E+01   -.142E+02 -.149E+01 0.180E+01
   -.101E+03 0.281E+00 0.917E+01   0.117E+03 -.120E+00 -.111E+02   -.129E+02 -.133E+00 0.152E+01
   -.103E+03 -.221E+01 0.951E+01   0.121E+03 0.357E+01 -.122E+02   -.143E+02 -.110E+01 0.215E+01
   -.988E+02 -.558E+00 0.974E+01   0.116E+03 0.213E+01 -.121E+02   -.141E+02 -.128E+01 0.188E+01
   -.101E+03 -.182E+01 0.106E+02   0.119E+03 0.372E+01 -.132E+02   -.141E+02 -.156E+01 0.215E+01
   0.106E+03 -.149E+01 -.813E+01   -.123E+03 -.255E+00 0.108E+02   0.142E+02 0.143E+01 -.210E+01
   0.104E+03 0.438E+01 -.993E+01   -.121E+03 -.624E+01 0.124E+02   0.141E+02 0.151E+01 -.198E+01
   0.104E+03 0.637E+01 -.110E+02   -.122E+03 -.795E+01 0.136E+02   0.143E+02 0.128E+01 -.214E+01
   0.102E+03 0.367E+01 -.606E+01   -.119E+03 -.580E+01 0.815E+01   0.137E+02 0.173E+01 -.167E+01
   0.928E+02 -.112E+02 -.127E+02   -.111E+03 0.909E+01 0.149E+02   0.143E+02 0.174E+01 -.177E+01
   0.997E+02 0.301E+01 -.123E+02   -.117E+03 -.494E+01 0.151E+02   0.141E+02 0.157E+01 -.221E+01
   0.980E+02 0.788E+01 -.130E+02   -.115E+03 -.980E+01 0.147E+02   0.137E+02 0.157E+01 -.132E+01
   0.100E+03 -.564E+00 -.628E+01   -.118E+03 -.530E+00 0.877E+01   0.146E+02 0.890E+00 -.199E+01
   -.702E+02 -.268E+02 -.288E+02   0.796E+02 0.302E+02 0.374E+02   -.762E+01 -.274E+01 -.697E+01
   -.623E+02 -.208E+02 -.516E+02   0.709E+02 0.272E+02 0.585E+02   -.694E+01 -.516E+01 -.560E+01
   -.609E+02 -.232E+02 -.454E+02   0.690E+02 0.279E+02 0.535E+02   -.649E+01 -.376E+01 -.654E+01
   -.588E+02 -.328E+02 -.465E+02   0.671E+02 0.386E+02 0.540E+02   -.669E+01 -.472E+01 -.606E+01
   -.606E+02 -.260E+02 -.439E+02   0.687E+02 0.308E+02 0.520E+02   -.657E+01 -.389E+01 -.651E+01
   -.602E+02 -.192E+02 -.496E+02   0.684E+02 0.228E+02 0.578E+02   -.660E+01 -.289E+01 -.666E+01
   -.590E+02 -.208E+02 -.467E+02   0.668E+02 0.255E+02 0.549E+02   -.625E+01 -.378E+01 -.661E+01
   -.606E+02 -.250E+02 -.472E+02   0.685E+02 0.293E+02 0.556E+02   -.638E+01 -.350E+01 -.681E+01
   0.627E+02 0.248E+02 0.478E+02   -.708E+02 -.295E+02 -.558E+02   0.661E+01 0.387E+01 0.651E+01
   0.597E+02 0.246E+02 0.455E+02   -.678E+02 -.294E+02 -.536E+02   0.657E+01 0.395E+01 0.656E+01
   0.785E+02 0.264E+02 0.483E+02   -.860E+02 -.286E+02 -.546E+02   0.608E+01 0.186E+01 0.508E+01
   0.620E+02 0.226E+02 0.464E+02   -.698E+02 -.272E+02 -.547E+02   0.627E+01 0.377E+01 0.673E+01
   0.576E+02 0.216E+02 0.474E+02   -.657E+02 -.266E+02 -.554E+02   0.650E+01 0.401E+01 0.646E+01
   0.600E+02 0.219E+02 0.422E+02   -.679E+02 -.264E+02 -.504E+02   0.646E+01 0.366E+01 0.665E+01
   0.463E+02 0.240E+02 0.512E+02   -.536E+02 -.281E+02 -.597E+02   0.595E+01 0.330E+01 0.693E+01
   0.613E+02 0.251E+02 0.475E+02   -.706E+02 -.280E+02 -.541E+02   0.751E+01 0.233E+01 0.537E+01
   0.125E+02 -.153E+03 -.219E+02   -.128E+02 0.168E+03 0.409E+02   0.218E+00 -.116E+02 -.155E+02
   -.172E+01 -.672E+02 -.926E+02   0.248E+01 0.812E+02 0.112E+03   -.617E+00 -.113E+02 -.156E+02
   0.146E+01 -.665E+02 -.878E+02   -.102E+01 0.804E+02 0.107E+03   -.347E+00 -.113E+02 -.152E+02
   0.587E+00 -.710E+02 -.887E+02   -.789E-01 0.846E+02 0.108E+03   -.400E+00 -.110E+02 -.155E+02
   0.669E+00 -.762E+02 -.875E+02   -.529E+00 0.902E+02 0.107E+03   -.105E+00 -.113E+02 -.156E+02
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   0.480E+01 -.725E+02 -.887E+02   -.473E+01 0.865E+02 0.108E+03   -.511E-01 -.113E+02 -.155E+02
   0.653E+00 0.724E+02 0.915E+02   -.879E+00 -.864E+02 -.110E+03   0.176E+00 0.114E+02 0.154E+02
   -.939E+00 0.702E+02 0.875E+02   0.697E+00 -.842E+02 -.107E+03   0.189E+00 0.113E+02 0.155E+02
   0.786E+01 0.792E+02 0.990E+02   -.811E+01 -.928E+02 -.119E+03   0.193E+00 0.110E+02 0.163E+02
   -.257E+01 0.741E+02 0.894E+02   0.250E+01 -.883E+02 -.109E+03   0.500E-01 0.115E+02 0.156E+02
   -.355E+01 0.701E+02 0.900E+02   0.300E+01 -.841E+02 -.109E+03   0.438E+00 0.113E+02 0.155E+02
   -.690E+01 0.663E+02 0.785E+02   0.667E+01 -.804E+02 -.974E+02   0.181E+00 0.114E+02 0.153E+02
   -.326E+01 0.744E+02 0.929E+02   0.305E+01 -.884E+02 -.112E+03   0.161E+00 0.113E+02 0.156E+02
   -.342E+01 0.756E+02 0.883E+02   0.551E+01 -.878E+02 -.108E+03   -.168E+01 0.992E+01 0.161E+02
   0.122E+02 0.705E+01 -.147E+03   -.174E+02 -.740E+01 0.172E+03   0.416E+01 0.272E+00 -.205E+02
   0.207E+02 -.530E+00 -.157E+03   -.262E+02 0.114E+01 0.181E+03   0.444E+01 -.503E+00 -.200E+02
   0.798E+01 0.144E+02 -.139E+03   -.135E+02 -.156E+02 0.164E+03   0.450E+01 0.960E+00 -.203E+02
   0.105E+02 0.119E+02 -.151E+03   -.160E+02 -.129E+02 0.175E+03   0.450E+01 0.800E+00 -.199E+02
   0.868E+01 0.803E+01 -.146E+03   -.131E+02 -.812E+01 0.170E+03   0.359E+01 0.582E-01 -.199E+02
   0.823E+01 0.689E+01 -.149E+03   -.128E+02 -.734E+01 0.174E+03   0.369E+01 0.360E+00 -.204E+02
   0.127E+02 0.977E+01 -.144E+03   -.177E+02 -.107E+02 0.169E+03   0.402E+01 0.753E+00 -.200E+02
   0.146E+02 0.105E+02 -.149E+03   -.200E+02 -.115E+02 0.174E+03   0.435E+01 0.803E+00 -.202E+02
   0.107E+01 -.150E+02 0.151E+03   0.424E+01 0.162E+02 -.176E+03   -.430E+01 -.917E+00 0.203E+02
   -.875E+01 -.872E+01 0.145E+03   0.136E+02 0.100E+02 -.170E+03   -.395E+01 -.104E+01 0.202E+02
   -.118E+02 -.409E+01 0.148E+03   0.172E+02 0.433E+01 -.173E+03   -.436E+01 -.179E+00 0.203E+02
   -.141E+02 -.811E+01 0.150E+03   0.196E+02 0.852E+01 -.175E+03   -.448E+01 -.328E+00 0.203E+02
   -.255E+02 -.198E+02 0.152E+03   0.296E+02 0.212E+02 -.177E+03   -.333E+01 -.113E+01 0.203E+02
   -.134E+02 -.724E+01 0.144E+03   0.187E+02 0.856E+01 -.169E+03   -.430E+01 -.106E+01 0.202E+02
   -.129E+02 -.647E+01 0.147E+03   0.179E+02 0.686E+01 -.172E+03   -.405E+01 -.310E+00 0.202E+02
   -.130E+02 -.115E+02 0.147E+03   0.182E+02 0.115E+02 -.172E+03   -.421E+01 -.195E-01 0.203E+02
   -.103E+03 0.384E+02 -.563E+01   0.123E+03 -.448E+02 0.914E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.891E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.282E+01
   -.671E+02 0.126E+03 0.438E+02   0.880E+02 -.134E+03 -.411E+02   -.169E+02 0.624E+01 -.228E+01
   -.109E+03 0.421E+02 -.525E+01   0.129E+03 -.490E+02 0.884E+01   -.162E+02 0.562E+01 -.290E+01
   -.109E+03 0.414E+02 -.431E+01   0.129E+03 -.478E+02 0.770E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.893E+01   0.127E+03 -.490E+02 0.124E+02   -.163E+02 0.536E+01 -.277E+01
   -.110E+03 0.444E+02 -.474E+01   0.131E+03 -.513E+02 0.816E+01   -.167E+02 0.560E+01 -.276E+01
   -.109E+03 0.444E+02 -.637E+01   0.129E+03 -.503E+02 0.958E+01   -.162E+02 0.479E+01 -.258E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.528E+02 -.246E+02   0.170E+02 -.472E+01 0.245E+01
   0.110E+03 -.356E+02 0.438E+01   -.130E+03 0.419E+02 -.800E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.394E+02 0.706E+01   -.128E+03 0.460E+02 -.103E+02   0.163E+02 -.539E+01 0.265E+01
   0.108E+03 -.430E+02 0.602E+01   -.128E+03 0.494E+02 -.957E+01   0.163E+02 -.517E+01 0.286E+01
   0.105E+03 -.447E+02 0.923E+01   -.125E+03 0.514E+02 -.127E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.394E+02 0.112E+01   -.125E+03 0.467E+02 -.427E+01   0.161E+02 -.593E+01 0.254E+01
   0.107E+03 -.411E+02 0.595E+01   -.127E+03 0.477E+02 -.930E+01   0.163E+02 -.534E+01 0.270E+01
   0.104E+03 -.465E+02 0.428E+01   -.124E+03 0.531E+02 -.782E+01   0.161E+02 -.537E+01 0.285E+01
   -.679E+02 -.564E+02 0.744E+02   0.820E+02 0.625E+02 -.880E+02   -.114E+02 -.496E+01 0.111E+02
   -.723E+02 -.473E+02 0.732E+02   0.861E+02 0.537E+02 -.867E+02   -.112E+02 -.517E+01 0.109E+02
   -.728E+02 -.355E+02 0.720E+02   0.867E+02 0.427E+02 -.858E+02   -.113E+02 -.584E+01 0.112E+02
   -.739E+02 -.485E+02 0.781E+02   0.873E+02 0.555E+02 -.915E+02   -.109E+02 -.571E+01 0.109E+02
   -.764E+02 -.522E+02 0.739E+02   0.901E+02 0.586E+02 -.871E+02   -.111E+02 -.514E+01 0.107E+02
   -.758E+02 -.453E+02 0.739E+02   0.898E+02 0.518E+02 -.876E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.719E+02   0.872E+02 0.514E+02 -.851E+02   -.112E+02 -.540E+01 0.107E+02
   -.741E+02 -.512E+02 0.778E+02   0.882E+02 0.584E+02 -.911E+02   -.115E+02 -.588E+01 0.108E+02
   0.780E+02 0.456E+02 -.725E+02   -.921E+02 -.523E+02 0.862E+02   0.114E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.556E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.734E+02 0.510E+02 -.729E+02   -.874E+02 -.576E+02 0.863E+02   0.113E+02 0.537E+01 -.109E+02
   0.728E+02 0.492E+02 -.742E+02   -.867E+02 -.560E+02 0.875E+02   0.112E+02 0.553E+01 -.108E+02
   0.722E+02 0.463E+02 -.751E+02   -.858E+02 -.533E+02 0.887E+02   0.110E+02 0.565E+01 -.110E+02
   0.620E+02 0.455E+02 -.809E+02   -.763E+02 -.521E+02 0.949E+02   0.116E+02 0.529E+01 -.114E+02
   0.733E+02 0.477E+02 -.745E+02   -.871E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.455E+02 -.770E+02   -.881E+02 -.521E+02 0.907E+02   0.112E+02 0.531E+01 -.110E+02
   -.303E+02 -.206E+02 -.149E+02   0.307E+02 0.199E+02 0.155E+02   -.128E+00 0.703E+00 -.330E+00
 -----------------------------------------------------------------------------------------------
   0.168E+00 -.175E+01 0.153E+01   0.497E-12 -.711E-13 -.631E-12   0.341E+00 0.110E+01 -.107E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60065      2.72135      4.97718         0.003547      0.019914     -0.006152
      1.60938     -1.00046     11.88437        -0.002767     -0.000458      0.002576
      1.85516     10.11416      4.95418         0.015961     -0.010370      0.000173
     -0.22164      6.48624     11.87373        -0.018173     -0.008643      0.001946
     10.92743      2.64910      4.98911         0.000131     -0.000114      0.003065
      8.95046     -0.96569     11.85285         0.003187      0.012463     -0.006486
      9.10183     10.12980      4.99027        -0.010876     -0.007845      0.003052
      7.20105      6.46518     11.84074         0.023528     -0.014019      0.003423
     -0.06616      1.22855      1.91863        -0.002443     -0.004423      0.008553
     -2.03762     -2.43434      8.79691         0.000241      0.001539      0.000621
     -1.86966      8.70605      1.87697         0.001425     -0.004532      0.000492
     -3.84826      5.08552      8.77841         0.002480     -0.001329     -0.005172
      7.27252      1.22743      1.91930         0.003542      0.000736      0.002543
      5.29570     -2.40755      8.81863         0.001971      0.001401      0.007847
      5.46966      8.73389      1.89182         0.001050     -0.001507     -0.002051
      3.48215      5.02521      8.76666         0.004140     -0.016754      0.001526
      1.85275     -5.25346     12.34269        -0.004403     -0.002437      0.001713
      2.03418      5.94987      5.47025         0.000039      0.001219      0.001866
      0.05567      2.29425     12.33858         0.000541     -0.000226     -0.001728
     11.18760     -1.59440      5.45773        -0.000473      0.000621     -0.000330
      9.20406     -5.19896     12.34843         0.000640      0.002036     -0.001783
      9.36239      5.93539      5.46132         0.001504      0.001025     -0.000737
      7.38050      2.28254     12.34208        -0.000394      0.000657     -0.002778
     -0.29729      5.45111      1.41764         0.000189     -0.001152     -0.003603
     -2.27943      1.81262      8.29887         0.000627     -0.000607      0.003343
     -2.12595     12.95773      1.38731        -0.001666     -0.002429     -0.003662
     -4.09180      9.30075      8.30047        -0.000953      0.001438      0.000510
      7.02057      5.44416      1.42745         0.001560     -0.000405      0.001046
      5.04311      1.78415      8.30287         0.001361     -0.001137     -0.003060
      5.22562     12.96458      1.41878        -0.003941      0.000129     -0.000525
      3.23891      9.36012      8.26688         0.002545      0.005497      0.003332
      3.82966      5.40147      1.17117         0.001615     -0.003246      0.001922
      1.84165      1.76413      8.06194        -0.000854     -0.002295     -0.000006
      2.03014     12.89995      1.17067        -0.000560     -0.003737     -0.000924
      0.03095      9.28724      8.03899        -0.000006     -0.001956      0.004336
     11.15897      5.39671      1.16975        -0.003597      0.002979     -0.016343
      9.18541      1.74707      8.06226         0.000273      0.005670      0.001271
      9.34550     12.91567      1.16332         0.000898      0.001156     -0.004220
      7.36842      9.24426      8.05976         0.002691      0.001926      0.000323
     -0.28723     -1.50792      5.71835         0.001266     -0.000055     -0.003351
     -2.26886     -5.16974     12.56609         0.000158     -0.003574     -0.000272
     -2.09529      5.98880      5.70428         0.001522      0.006213      0.002139
     -4.07425      2.33737     12.58282        -0.002525     -0.000799     -0.002309
      7.11595     -1.53055      5.71452         0.000106      0.001688      0.001918
      5.03231     -5.17124     12.60230        -0.007483     -0.000041      0.002738
      5.22860      5.98508      5.71287         0.002390      0.000019     -0.002037
      3.24883      2.33973     12.58251        -0.001168      0.000077     -0.001565
      3.77220      2.43019      1.05640        -0.001224     -0.006516      0.002931
      1.74602     -1.22232      8.03014        -0.004858     -0.002205      0.000764
      1.97542      9.92533      1.07367         0.003262      0.002175     -0.003522
     -0.01736      6.29890      7.95647        -0.001327     -0.000555      0.001989
     11.09639      2.40104      1.08244         0.001460      0.000744     -0.002614
      9.17028     -1.23137      7.96637        -0.004563      0.005365      0.007473
      9.30241      9.92687      1.07453         0.002922      0.001195     -0.002331
      7.31460      6.26816      7.95589         0.001471      0.011541      0.001286
     -0.23090      1.46949      5.80849        -0.016898      0.000037      0.014439
     -2.22345     -2.18802     12.67799        -0.001902     -0.004162     -0.001131
     -2.05030      8.96742      5.80477        -0.000229      0.003074      0.003536
     -4.02364      5.31477     12.67782         0.000246     -0.001310     -0.002616
      7.08987      1.45148      5.81556         0.009942      0.004030     -0.004364
      5.09889     -2.19380     12.69102        -0.001916      0.001322      0.003261
      5.29466      8.96890      5.79834         0.011313      0.002021     -0.007181
      3.29279      5.31711     12.68307        -0.008153      0.009101      0.003348
      3.62158     -0.19480      2.67160        -0.007115     -0.002995     -0.002044
      1.63235     -3.85292      9.63535        -0.009210      0.001706      0.007016
      1.83249      7.31862      2.74334         0.000456     -0.002067     -0.000871
     -0.15151      3.69276      9.62357         0.001329     -0.005257      0.003613
     10.95643     -0.20604      2.74601        -0.000190     -0.000751     -0.000158
      8.98289     -3.84290      9.60597         0.001785      0.000721      0.001064
      9.15679      7.31526      2.74334         0.003239      0.000283      0.002278
      7.17390      3.65764      9.62515         0.000294      0.000618     -0.000256
     -0.09182      4.07415      4.13671         0.000156      0.002499     -0.003375
     -2.07536      0.42349     11.01200         0.001852     -0.002123     -0.000342
     -1.95488     11.56558      4.10681         0.002491      0.003662     -0.004022
     -3.87918      7.92504     11.01277        -0.000317     -0.001723     -0.001531
      7.22672      4.06253      4.14477         0.002170     -0.000767     -0.001020
      5.24744      0.41340     11.02142        -0.001685      0.001447     -0.000493
      5.48175     11.57350      4.12485        -0.003316      0.000051      0.000430
      3.40238      7.93180     11.02827        -0.004272      0.002502      0.003166
     -1.79922     -1.97700      5.84260        -0.002860      0.000317     -0.002325
     -3.79744     -5.62094     12.70118        -0.001155      0.001767     -0.001874
     -3.62042      5.54586      5.84225         0.004212      0.005993     -0.001274
     -5.60114      1.89647     12.71988         0.001669     -0.001337     -0.001360
      5.59870     -2.02322      5.87299        -0.000163      0.005072      0.004688
      3.51824     -5.63826     12.73278        -0.001626      0.002528      0.004587
      3.69995      5.54750      5.85426        -0.002470      0.000520     -0.001798
      1.72276      1.90034     12.71925         0.002351     -0.000256      0.000722
      5.35598      5.84050      1.03638        -0.001168     -0.001948      0.002631
      3.37515      2.17819      7.92517         0.002901      0.001933     -0.002282
      3.55375     13.34648      1.04542        -0.003205      0.001586      0.000513
      1.56715      9.70872      7.91013         0.004456      0.001884      0.007867
     12.68489      5.83969      1.03362         0.002525      0.001848     -0.001967
     10.70485      2.20698      7.91215         0.000125      0.000411     -0.000104
     10.86867     13.36654      1.01154        -0.003964     -0.002200     -0.004815
      8.89166      9.69150      7.92626        -0.004519     -0.000281     -0.001759
      3.88902      1.36653      2.28603        -0.005243     -0.000644      0.005484
      1.83614     -2.26261      9.26425        -0.001803     -0.002539      0.001889
      2.09972      8.88379      2.31371         0.002789     -0.005462     -0.001669
      0.10215      5.26478      9.20480         0.002179      0.001502     -0.002359
     11.22391      1.36192      2.31949        -0.000846     -0.003202      0.001106
      9.28142     -2.28460      9.20104         0.006400      0.007847     -0.000173
      9.41996      8.88232      2.31320         0.001223     -0.001112     -0.000887
      7.44070      5.22147      9.19161         0.000203     -0.000306      0.000660
     -0.34707      2.50674      4.56527        -0.002423      0.006924     -0.001611
     -2.34212     -1.14256     11.44163         0.003249     -0.002417      0.002454
     -2.18889     10.01572      4.56008         0.005579      0.002649      0.000476
     -4.16009      6.36484     11.44744         0.001171     -0.003969     -0.001926
      6.96501      2.49617      4.57806         0.001525     -0.001701     -0.000018
      4.97420     -1.15081     11.45298        -0.001977      0.002198     -0.000768
      5.18803     10.01473      4.56029        -0.001495     -0.002316      0.000130
      3.18039      6.37476     11.43860        -0.004855     -0.000656     -0.000416
      5.03532      2.33544      0.10776        -0.005753     -0.007585      0.005991
      3.05229     -1.33833      7.11609        -0.000581     -0.007917     -0.000151
      3.23508      9.86114      0.11202        -0.002031     -0.000332     -0.000072
      1.25081      6.22352      7.00351         0.003420      0.002118     -0.000920
     12.34669      2.28726      0.10024        -0.003733     -0.002664     -0.001159
     10.41834     -1.32881      6.99599         0.004798      0.005172     -0.002576
     10.56411      9.84489      0.11597        -0.001480      0.001649      0.003224
      8.56961      6.20036      6.98957        -0.000717     -0.001119      0.001005
     -1.48913      1.54625      6.76943         0.011645      0.002606     -0.008716
     -3.48364     -2.11872     13.64118        -0.000258     -0.004383     -0.002808
     -3.30651      9.04771      6.76600         0.006421      0.004820     -0.004022
     -5.28849      5.38499     13.63414         0.000721     -0.000837     -0.002526
      5.82052      1.51120      6.76711        -0.001739     -0.001185     -0.001413
      3.84575     -2.12535     13.65880         0.001232      0.003015     -0.002908
      4.02634      9.06412      6.75269        -0.003158     -0.000111      0.002690
      2.03066      5.41527     13.63392        -0.001332     -0.002506     -0.002786
      4.85618     -1.08431      2.12063        -0.006378      0.000174      0.000422
      2.87861     -4.67327      8.97073         0.000489     -0.003884      0.004290
      3.05802      6.44548      2.11986         0.004133     -0.005188      0.004913
      1.08646      2.84004      8.98788         0.002488     -0.002982      0.001664
     12.18309     -1.07391      2.11497        -0.000753      0.002388      0.002683
     10.19295     -4.74792      9.00912        -0.000941      0.004120     -0.001399
     10.38377      6.43912      2.11821        -0.000557      0.001025      0.000480
      8.40342      2.78101      9.01406         0.004684      0.000393     -0.000889
     -1.32358      4.94147      4.75748         0.003088      0.004290     -0.002655
     -3.30690      1.28919     11.63572        -0.003093      0.000167      0.002037
     -3.09781     12.48923      4.77206         0.001620      0.003721     -0.002638
     -5.10187      8.81440     11.62572        -0.001709     -0.002820      0.002376
      5.99451      4.93028      4.76952        -0.002529      0.000742      0.000277
      4.02195      1.29433     11.63564         0.002348      0.001643     -0.004398
      4.28063     12.47643      4.75447        -0.003891     -0.005662      0.003108
      2.20878      8.81304     11.65070        -0.002746     -0.002996      0.001441
      3.68881     -0.20605      4.29655        -0.005108     -0.002211      0.001625
      1.73691     -3.92532     11.22707        -0.004277     -0.001876      0.002492
      1.91996      7.27870      4.34296        -0.000828      0.000722     -0.000463
     -0.06119      3.63308     11.22122         0.001455      0.000461     -0.002837
     11.04475     -0.25962      4.34240        -0.001644      0.002083     -0.000763
      9.03407     -3.90858     11.20805        -0.001046      0.001695     -0.001606
      9.24524      7.27025      4.34142        -0.000074      0.000845     -0.001002
      7.25158      3.61878     11.22441        -0.001026      0.000218     -0.000001
     -0.17423      4.11588      2.53730         0.001489     -0.000834      0.000655
     -2.15700      0.47476      9.41408        -0.000532     -0.001834      0.001682
     -2.02213     11.63002      2.51872        -0.002423     -0.002256     -0.000800
     -3.95894      7.96516      9.41532        -0.001185      0.001492     -0.002824
      7.13530      4.10730      2.54644         0.001217      0.000118     -0.000271
      5.16598      0.45097      9.42205        -0.000617     -0.001017     -0.003187
      5.38100     11.62540      2.52861        -0.003453      0.002694      0.000656
      3.39946      8.03404      9.42971         0.003669      0.007844      0.003510
      3.66932      3.89073      1.75636        -0.000507     -0.001092      0.005017
      1.65366      0.26452      8.67017         0.001410     -0.000398     -0.003348
      1.86004     11.39834      1.76317        -0.001278     -0.002686     -0.001113
     -0.13308      7.78128      8.62678         0.002394      0.000569      0.002791
     11.01427      3.87988      1.74384         0.004271     -0.002464     -0.000558
      9.06096      0.23642      8.65264        -0.001673      0.000944      0.000851
      9.19874     11.40720      1.74590        -0.001958     -0.002464     -0.001225
      7.20235      7.73870      8.64885        -0.002192     -0.004222     -0.003613
     -0.12168     -0.00658      5.12670        -0.001861      0.001562      0.000316
     -2.12293     -3.66041     11.98522         0.004159     -0.002694      0.000878
     -1.93447      7.50022      5.11938         0.004189      0.002843     -0.000911
     -3.90835      3.84508     11.99601         0.000722     -0.005033     -0.001457
      7.20515     -0.02153      5.12614         0.005408     -0.002812     -0.001928
      5.20205     -3.67203     12.00872        -0.003431      0.000031      0.002062
      5.38828      7.49295      5.12588        -0.000143     -0.002300      0.000575
      3.40348      3.85211     11.99453        -0.000572     -0.001222     -0.002482
      1.31252      4.54319      4.73285        -0.000009      0.001325      0.000099
     -0.66949      0.88843     11.60521        -0.000100     -0.000562      0.000922
     -0.49676     11.99430      4.68086         0.001861      0.003963     -0.009507
     -2.47040      8.37495     11.61166        -0.000547     -0.002741     -0.000172
      8.63566      4.52840      4.72883        -0.000157      0.001112      0.000888
      6.65762      0.87366     11.60833        -0.001102      0.001322     -0.002542
      6.89424     12.02052      4.71624        -0.003618      0.000962      0.000083
      4.84035      8.41231     11.59265        -0.003525      0.000731      0.004050
      2.21131     -0.67534      2.12435        -0.002076     -0.000900     -0.000462
      0.23522     -4.33220      9.03704         0.000111      0.000641      0.004020
      0.42282      6.85671      2.15642         0.001727     -0.002193     -0.001399
     -1.55454      3.22002      9.03196         0.001755     -0.000358      0.001703
      9.54760     -0.66297      2.15286         0.000473      0.000090     -0.000741
      7.56684     -4.28438      9.01343         0.001990      0.010428     -0.006294
      7.74716      6.85070      2.15915         0.000749      0.000154      0.000289
      5.76704      3.19358      9.03125         0.002109     -0.002547     -0.003745
      1.17114      1.76839      6.57764         0.004162      0.004930     -0.000790
     -0.82435     -1.88676     13.45040         0.002053     -0.002901      0.004016
     -0.64849      9.30982      6.55663         0.004774      0.002925      0.003010
     -2.62960      5.63355     13.45469         0.000253     -0.003602     -0.000208
      8.48543      1.75530      6.59024        -0.002069      0.002482     -0.000872
      6.50465     -1.89031     13.44987         0.001153      0.001465      0.002409
      6.68503      9.27190      6.58198        -0.003959      0.002009     -0.002854
      4.68910      5.64803     13.44234        -0.003957      0.001851      0.000508
      2.37400      2.11354      0.29114        -0.001700     -0.002112      0.005519
      0.39100     -1.53402      7.19784        -0.002436     -0.000772     -0.001698
      0.57593      9.61767      0.30547         0.000612     -0.003161      0.000529
     -1.40873      5.97623      7.18177         0.003579      0.001548     -0.002646
      9.69859      2.09318      0.31302        -0.003175      0.001045      0.003056
      7.77538     -1.54111      7.19641         0.005076      0.000849      0.003218
      7.90293      9.62602      0.30205        -0.000116     -0.000284     -0.001198
      5.91084      5.96314      7.19232        -0.001336     -0.002208     -0.003214
      3.85272     -1.58035      5.49147         0.000340     -0.000679      0.001018
 -----------------------------------------------------------------------------------
    total drift:                                0.014197     -0.016602     -0.015268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19127724 eV

  energy  without entropy=    -2095.16306776  energy(sigma->0) =    -2095.17717250

 d Force = 0.1735076E-03[ 0.139E-03, 0.208E-03]  d Energy = 0.1726541E-03 0.854E-06
 d Force = 0.4822068E-01[ 0.479E-01, 0.485E-01]  d Ewald  = 0.4822102E-01-0.333E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9405: real time      2.9529


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.422E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2554
 eigenvalue spectrum of G is  3.4508  0.1577  0.1577


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0758
    FEWALD:  cpu time      0.0126: real time      0.0127
    ORTHCH:  cpu time      0.7327: real time      0.7364
    POTLOK:  cpu time      2.9385: real time      2.9508
    EDDIAG:  cpu time     83.9498: real time     84.4128
    CHARGE:  cpu time      0.2546: real time      0.2560
 writing wavefunctions
     LOOP+:  cpu time   1605.8033: real time   1622.9184


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2458
    SETDIJ:  cpu time      2.6939: real time      2.7069
    TRIAL :  cpu time     88.6059: real time     89.1119
    CORREC:  cpu time     87.3065: real time     87.7818
    CHARGE:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    179.1241: real time    180.1216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2122496E-02  (-0.1834112E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855313 magnetization       3.5728414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.43710223
  -exchange      EXHF   =      4799.98170033
  -V(xc)+E(xc)   XCENC  =      1967.01153789
  PAW double counting   =    318905.23167709  -318027.71811827
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.25700191
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18915379 eV

  energy without entropy =    -2095.16094431  energy(sigma->0) =    -2095.17504905
  exchange ACFDT corr.  =        -0.62106519  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6999: real time      2.7108
    TRIAL :  cpu time     85.7648: real time     86.2435
    CORREC:  cpu time     87.1549: real time     87.6759
    CHARGE:  cpu time      0.2585: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    176.1325: real time    177.1480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839492E-02  (-0.3882734E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855546 magnetization       3.5728535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48830338
  -exchange      EXHF   =      4799.98299826
  -V(xc)+E(xc)   XCENC  =      1967.01223600
  PAW double counting   =    318908.23950998  -318030.72521678
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21037069
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19099328 eV

  energy without entropy =    -2095.16278380  energy(sigma->0) =    -2095.17688854
  exchange ACFDT corr.  =        -0.62119516  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6954: real time      2.7070
    TRIAL :  cpu time     89.1601: real time     89.9163
    CORREC:  cpu time     87.2475: real time     87.6970
    CHARGE:  cpu time      0.2637: real time      0.2650
    --------------------------------------------
      LOOP:  cpu time    179.6111: real time    180.8435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3885594E-03  (-0.5975885E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855741 magnetization       3.5728452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48975737
  -exchange      EXHF   =      4799.98258246
  -V(xc)+E(xc)   XCENC  =      1967.01193423
  PAW double counting   =    318907.69848063  -318030.18474178
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20803333
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19138184 eV

  energy without entropy =    -2095.16317236  energy(sigma->0) =    -2095.17727710
  exchange ACFDT corr.  =        -0.62117858  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2452
    SETDIJ:  cpu time      2.6957: real time      2.7070
    TRIAL :  cpu time     85.5679: real time     86.0118
    CORREC:  cpu time     87.4102: real time     87.8679
    CHARGE:  cpu time      0.2609: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    176.1901: real time    177.1080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5967656E-04  (-0.1441749E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855850 magnetization       3.5728539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48849290
  -exchange      EXHF   =      4799.98313851
  -V(xc)+E(xc)   XCENC  =      1967.01208901
  PAW double counting   =    318907.39665001  -318029.88231521
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21066426
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19144152 eV

  energy without entropy =    -2095.16323204  energy(sigma->0) =    -2095.17733678
  exchange ACFDT corr.  =        -0.62118092  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2440
    SETDIJ:  cpu time      2.6885: real time      2.7009
    TRIAL :  cpu time     85.6788: real time     86.1412
    CORREC:  cpu time     87.1810: real time     87.6524
    CHARGE:  cpu time      0.2605: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    176.0622: real time    177.0130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1438178E-04  (-0.3701412E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855947 magnetization       3.5728614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48760539
  -exchange      EXHF   =      4799.98334467
  -V(xc)+E(xc)   XCENC  =      1967.01213359
  PAW double counting   =    318908.01716041  -318030.50277638
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21186611
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19145590 eV

  energy without entropy =    -2095.16324642  energy(sigma->0) =    -2095.17735116
  exchange ACFDT corr.  =        -0.62119321  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2436
    SETDIJ:  cpu time      2.6890: real time      2.7000
    TRIAL :  cpu time     85.5546: real time     85.9986
    CORREC:  cpu time     90.1068: real time     91.1942
    CHARGE:  cpu time      0.2623: real time      0.2641
    --------------------------------------------
      LOOP:  cpu time    178.8561: real time    180.4105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3676681E-05  (-0.1224269E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855951 magnetization       3.5728636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48775764
  -exchange      EXHF   =      4799.98345821
  -V(xc)+E(xc)   XCENC  =      1967.01216256
  PAW double counting   =    318908.68540884  -318031.17112452
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21176034
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19145957 eV

  energy without entropy =    -2095.16325009  energy(sigma->0) =    -2095.17735483
  exchange ACFDT corr.  =        -0.62120207  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2444
    SETDIJ:  cpu time      2.6921: real time      2.7037
    TRIAL :  cpu time     85.4302: real time     85.8804
    CORREC:  cpu time     87.1998: real time     87.7042
    CHARGE:  cpu time      0.2645: real time      0.2664
    --------------------------------------------
      LOOP:  cpu time    175.8408: real time    176.8124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212064E-05  (-0.4853208E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855923 magnetization       3.5728629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48763202
  -exchange      EXHF   =      4799.98350021
  -V(xc)+E(xc)   XCENC  =      1967.01216337
  PAW double counting   =    318909.07358127  -318031.55928861
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21193833
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19146079 eV

  energy without entropy =    -2095.16325131  energy(sigma->0) =    -2095.17735605
  exchange ACFDT corr.  =        -0.62120802  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2456
    SETDIJ:  cpu time      2.6967: real time      2.7089
    TRIAL :  cpu time     85.6498: real time     86.1089
    CORREC:  cpu time     87.4426: real time     87.8974
    EDDIAG:  cpu time     83.8274: real time     84.2715
    CHARGE:  cpu time      0.2999: real time      0.3012
    --------------------------------------------
      LOOP:  cpu time    260.1613: real time    261.5425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4817784E-06  (-0.2328050E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855929 magnetization       3.5728631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.75135630
  -Hartree energ DENC   =    -27113.48751095
  -exchange      EXHF   =      4799.98350831
  -V(xc)+E(xc)   XCENC  =      1967.01215981
  PAW double counting   =    318909.17325017  -318031.65892111
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21211844
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19146127 eV

  energy without entropy =    -2095.16325179  energy(sigma->0) =    -2095.17735653
  exchange ACFDT corr.  =        -0.62121300  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9589


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0978       3  -5.2807       4  -5.1695       5  -5.1294
       6  -5.1733       7  -5.1364       8  -5.2721       9  -5.2527      10  -5.1533
      11  -5.1695      12  -5.0958      13  -5.1961      14  -5.2110      15  -5.1130
      16  -5.2693      17 -70.7262      18 -70.7494      19 -70.6994      20 -70.7327
      21 -71.2029      22 -70.6939      23 -70.7064      24 -70.7338      25 -70.6950
      26 -70.8856      27 -70.7363      28 -70.7035      29 -70.7378      30 -70.7828
      31 -71.0759      32 -81.9800      33 -82.0291      34 -82.0853      35 -82.0964
      36 -82.0049      37 -81.9667      38 -82.0284      39 -82.0190      40 -82.0973
      41 -82.0796      42 -81.9733      43 -81.9489      44 -82.0687      45 -82.1547
      46 -81.9895      47 -81.9820      48 -82.0582      49 -82.1357      50 -81.9659
      51 -81.9925      52 -82.1411      53 -81.9940      54 -81.9555      55 -81.9611
      56 -81.9812      57 -81.9780      58 -82.0896      59 -82.0118      60 -82.0003
      61 -81.9864      62 -82.0428      63 -82.1272      64 -82.0213      65 -81.6583
      66 -81.6289      67 -81.6213      68 -81.6598      69 -81.8207      70 -81.6067
      71 -81.6198      72 -81.6277      73 -81.5767      74 -82.0602      75 -81.6568
      76 -81.6171      77 -81.6228      78 -81.6652      79 -82.2826      80 -63.4577
      81 -63.6276      82 -63.3777      83 -63.3892      84 -63.8192      85 -63.5205
      86 -63.4330      87 -63.3822      88 -63.3956      89 -63.4466      90 -63.4805
      91 -63.6021      92 -63.4217      93 -63.3800      94 -63.4970      95 -63.4275
      96 -64.5108      97 -64.3304      98 -64.2400      99 -64.2378     100 -64.3121
     101 -64.3595     102 -64.2149     103 -64.2341     104 -64.2418     105 -64.2086
     106 -64.5611     107 -64.2712     108 -64.2411     109 -64.2461     110 -64.2934
     111 -64.6625     112 -63.3834     113 -63.8680     114 -63.2981     115 -63.3443
     116 -63.7203     117 -63.3473     118 -63.2926     119 -63.2966     120 -63.3092
     121 -63.3302     122 -63.3776     123 -63.4103     124 -63.3489     125 -63.3085
     126 -63.4824     127 -63.4088     128 -64.3897     129 -64.2002     130 -64.1212
     131 -64.1482     132 -64.1602     133 -64.2380     134 -64.1224     135 -64.1068
     136 -64.1115     137 -64.0807     138 -64.4323     139 -64.1866     140 -64.1261
     141 -64.1169     142 -64.2086     143 -64.5689     144 -64.2967     145 -63.1046
     146 -63.1141     147 -63.0820     148 -63.1150     149 -63.4506     150 -63.0612
     151 -63.0919     152 -63.1042     153 -63.0465     154 -63.4046     155 -63.1061
     156 -63.0784     157 -63.0999     158 -63.1298     159 -64.1000     160 -64.1801
     161 -64.2627     162 -64.1771     163 -64.1786     164 -64.2227     165 -64.1449
     166 -64.1386     167 -64.1517     168 -64.2003     169 -64.1706     170 -64.1642
     171 -64.1256     172 -64.2157     173 -64.2192     174 -64.1554     175 -64.1988
     176 -63.0993     177 -63.0360     178 -64.3599     179 -63.1257     180 -63.0599
     181 -63.0747     182 -63.1172     183 -64.5866     184 -63.3968     185 -63.1080
     186 -63.0878     187 -63.0588     188 -63.1182     189 -63.3501     190 -63.0508
     191 -63.0956     192 -64.2415     193 -64.2117     194 -64.3087     195 -64.2911
     196 -64.2182     197 -64.2150     198 -64.2615     199 -64.3091     200 -64.3001
     201 -64.3773     202 -64.1907     203 -64.2026     204 -64.3734     205 -64.2809
     206 -64.1933     207 -64.2084     208 -42.7049



 E-fermi :  -1.2565     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2350401134

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8171      1.00000
      2     -23.7524      1.00000
      3     -23.7165      1.00000
      4     -23.6951      1.00000
      5     -23.5941      1.00000
      6     -23.5854      1.00000
      7     -23.5538      1.00000
      8     -23.5493      1.00000
      9     -23.4671      1.00000
     10     -23.3756      1.00000
     11     -23.3371      1.00000
     12     -23.2863      1.00000
     13     -23.2719      1.00000
     14     -23.2544      1.00000
     15     -23.2453      1.00000
     16     -23.2243      1.00000
     17     -23.0492      1.00000
     18     -23.0285      1.00000
     19     -23.0136      1.00000
     20     -22.9962      1.00000
     21     -22.9904      1.00000
     22     -22.9824      1.00000
     23     -22.9629      1.00000
     24     -22.9568      1.00000
     25     -22.9517      1.00000
     26     -22.9448      1.00000
     27     -22.9295      1.00000
     28     -22.9253      1.00000
     29     -22.7019      1.00000
     30     -22.6204      1.00000
     31     -22.5766      1.00000
     32     -22.5479      1.00000
     33     -22.4488      1.00000
     34     -22.3995      1.00000
     35     -22.3695      1.00000
     36     -22.3441      1.00000
     37     -22.3381      1.00000
     38     -22.3369      1.00000
     39     -22.3158      1.00000
     40     -22.3101      1.00000
     41     -22.2975      1.00000
     42     -22.2886      1.00000
     43     -22.2738      1.00000
     44     -22.2595      1.00000
     45     -22.1393      1.00000
     46     -21.9750      1.00000
     47     -21.9389      1.00000
     48     -21.9054      1.00000
     49     -21.8622      1.00000
     50     -21.8551      1.00000
     51     -21.8541      1.00000
     52     -21.8311      1.00000
     53     -21.8213      1.00000
     54     -21.8165      1.00000
     55     -21.8155      1.00000
     56     -21.8141      1.00000
     57     -21.8080      1.00000
     58     -21.7984      1.00000
     59     -21.7956      1.00000
     60     -21.7889      1.00000
     61     -21.7866      1.00000
     62     -21.7763      1.00000
     63     -21.7618      1.00000
     64     -21.7551      1.00000
     65     -21.7476      1.00000
     66     -21.7432      1.00000
     67     -21.7356      1.00000
     68     -21.5990      1.00000
     69     -21.5813      1.00000
     70     -21.5188      1.00000
     71     -21.4949      1.00000
     72     -21.4797      1.00000
     73     -21.4490      1.00000
     74     -21.4358      1.00000
     75     -21.4111      1.00000
     76     -21.4029      1.00000
     77     -21.3842      1.00000
     78     -21.3726      1.00000
     79     -21.3634      1.00000
     80     -21.3560      1.00000
     81     -21.3236      1.00000
     82     -21.3176      1.00000
     83     -21.2874      1.00000
     84     -21.2853      1.00000
     85     -21.2785      1.00000
     86     -21.2651      1.00000
     87     -21.2361      1.00000
     88     -21.1527      1.00000
     89     -21.1437      1.00000
     90     -21.0871      1.00000
     91     -21.0802      1.00000
     92     -21.0690      1.00000
     93     -21.0497      1.00000
     94     -21.0454      1.00000
     95     -21.0298      1.00000
     96     -21.0123      1.00000
     97     -21.0005      1.00000
     98     -20.9878      1.00000
     99     -20.9820      1.00000
    100     -20.9749      1.00000
    101     -20.9704      1.00000
    102     -20.9612      1.00000
    103     -20.9546      1.00000
    104     -20.9526      1.00000
    105     -20.9322      1.00000
    106     -20.9142      1.00000
    107     -20.9128      1.00000
    108     -20.9056      1.00000
    109     -20.8951      1.00000
    110     -20.8859      1.00000
    111     -20.8790      1.00000
    112     -20.8769      1.00000
    113     -20.8710      1.00000
    114     -20.8697      1.00000
    115     -20.8335      1.00000
    116     -20.8207      1.00000
    117     -20.7335      1.00000
    118     -20.7280      1.00000
    119     -20.6949      1.00000
    120     -20.6828      1.00000
    121     -20.6543      1.00000
    122     -20.6488      1.00000
    123     -20.5448      1.00000
    124     -20.5433      1.00000
    125     -20.5202      1.00000
    126     -20.5114      1.00000
    127     -20.4820      1.00000
    128     -20.4745      1.00000
    129     -13.5581      1.00000
    130     -13.5543      1.00000
    131     -13.5488      1.00000
    132     -13.5411      1.00000
    133     -13.5310      1.00000
    134     -13.5298      1.00000
    135     -13.5223      1.00000
    136     -13.5186      1.00000
    137     -13.5119      1.00000
    138     -13.4999      1.00000
    139     -13.4976      1.00000
    140     -13.4924      1.00000
    141     -13.4862      1.00000
    142     -13.4835      1.00000
    143     -13.4784      1.00000
    144     -13.4749      1.00000
    145     -13.4652      1.00000
    146     -13.4574      1.00000
    147     -13.4567      1.00000
    148     -13.4530      1.00000
    149     -13.4510      1.00000
    150     -13.4474      1.00000
    151     -13.4355      1.00000
    152     -13.4284      1.00000
    153     -13.4265      1.00000
    154     -13.4250      1.00000
    155     -13.4200      1.00000
    156     -13.4168      1.00000
    157     -13.4084      1.00000
    158     -13.4072      1.00000
    159     -13.3970      1.00000
    160     -13.3933      1.00000
    161     -13.3899      1.00000
    162     -13.3844      1.00000
    163     -13.3841      1.00000
    164     -13.3789      1.00000
    165     -13.3755      1.00000
    166     -13.3732      1.00000
    167     -13.3728      1.00000
    168     -13.3696      1.00000
    169     -13.3562      1.00000
    170     -13.3523      1.00000
    171     -13.3495      1.00000
    172     -13.3372      1.00000
    173     -13.3338      1.00000
    174     -13.3190      1.00000
    175     -13.3037      1.00000
    176     -13.2999      1.00000
    177     -11.5759      1.00000
    178     -11.4696      1.00000
    179     -11.3954      1.00000
    180     -11.3696      1.00000
    181     -10.9638      1.00000
    182     -10.9547      1.00000
    183     -10.8617      1.00000
    184     -10.8383      1.00000
    185     -10.8207      1.00000
    186     -10.8038      1.00000
    187     -10.7503      1.00000
    188     -10.7176      1.00000
    189     -10.6776      1.00000
    190     -10.6043      1.00000
    191     -10.5689      1.00000
    192     -10.5214      1.00000
    193     -10.2148      1.00000
    194     -10.1575      1.00000
    195     -10.1251      1.00000
    196     -10.0992      1.00000
    197     -10.0406      1.00000
    198     -10.0017      1.00000
    199      -9.9664      1.00000
    200      -9.9627      1.00000
    201      -9.9319      1.00000
    202      -9.8324      1.00000
    203      -9.8039      1.00000
    204      -9.7725      1.00000
    205      -9.5465      1.00000
    206      -9.4767      1.00000
    207      -9.3134      1.00000
    208      -9.2650      1.00000
    209      -9.0651      1.00000
    210      -9.0405      1.00000
    211      -9.0242      1.00000
    212      -8.9336      1.00000
    213      -8.8912      1.00000
    214      -8.8443      1.00000
    215      -8.8345      1.00000
    216      -8.8075      1.00000
    217      -8.8064      1.00000
    218      -8.7813      1.00000
    219      -8.7598      1.00000
    220      -8.7440      1.00000
    221      -8.6405      1.00000
    222      -8.5754      1.00000
    223      -8.4734      1.00000
    224      -8.4025      1.00000
    225      -8.3551      1.00000
    226      -8.1989      1.00000
    227      -8.1864      1.00000
    228      -8.1439      1.00000
    229      -8.0597      1.00000
    230      -8.0372      1.00000
    231      -7.9917      1.00000
    232      -7.9831      1.00000
    233      -7.9714      1.00000
    234      -7.9468      1.00000
    235      -7.9119      1.00000
    236      -7.9000      1.00000
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    238      -7.8614      1.00000
    239      -7.8386      1.00000
    240      -7.8201      1.00000
    241      -7.8051      1.00000
    242      -7.7855      1.00000
    243      -7.7724      1.00000
    244      -7.7164      1.00000
    245      -7.7135      1.00000
    246      -7.6906      1.00000
    247      -7.6636      1.00000
    248      -7.6379      1.00000
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    252      -7.5259      1.00000
    253      -7.5160      1.00000
    254      -7.4692      1.00000
    255      -7.4462      1.00000
    256      -7.4035      1.00000
    257      -7.3978      1.00000
    258      -7.3918      1.00000
    259      -7.3413      1.00000
    260      -7.3322      1.00000
    261      -7.2828      1.00000
    262      -7.2012      1.00000
    263      -6.8884      1.00000
    264      -6.8546      1.00000
    265      -6.8342      1.00000
    266      -6.8014      1.00000
    267      -6.7748      1.00000
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    270      -6.7368      1.00000
    271      -6.7011      1.00000
    272      -6.6948      1.00000
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    274      -6.6535      1.00000
    275      -6.6402      1.00000
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    279      -6.5503      1.00000
    280      -6.5437      1.00000
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    283      -6.4645      1.00000
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    292      -6.2830      1.00000
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    296      -6.1853      1.00000
    297      -6.1806      1.00000
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    300      -6.1268      1.00000
    301      -6.1106      1.00000
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    731      11.8065      0.00000
    732      11.8118      0.00000
    733      11.8376      0.00000
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    746      12.0013      0.00000
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    765      12.2505      0.00000
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    767      12.2853      0.00000
    768      12.3636      0.00000
 Fermi energy:        -1.2565247860

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7822      1.00000
      2     -23.7491      1.00000
      3     -23.7180      1.00000
      4     -23.6896      1.00000
      5     -23.5876      1.00000
      6     -23.5838      1.00000
      7     -23.5536      1.00000
      8     -23.5451      1.00000
      9     -23.4160      1.00000
     10     -23.3839      1.00000
     11     -23.3419      1.00000
     12     -23.2833      1.00000
     13     -23.2651      1.00000
     14     -23.2505      1.00000
     15     -23.2415      1.00000
     16     -23.2204      1.00000
     17     -23.0402      1.00000
     18     -23.0213      1.00000
     19     -23.0065      1.00000
     20     -22.9989      1.00000
     21     -22.9924      1.00000
     22     -22.9778      1.00000
     23     -22.9589      1.00000
     24     -22.9543      1.00000
     25     -22.9490      1.00000
     26     -22.9412      1.00000
     27     -22.9265      1.00000
     28     -22.9203      1.00000
     29     -22.6376      1.00000
     30     -22.6154      1.00000
     31     -22.5771      1.00000
     32     -22.5426      1.00000
     33     -22.4314      1.00000
     34     -22.3836      1.00000
     35     -22.3605      1.00000
     36     -22.3409      1.00000
     37     -22.3330      1.00000
     38     -22.3321      1.00000
     39     -22.3118      1.00000
     40     -22.3085      1.00000
     41     -22.2995      1.00000
     42     -22.2866      1.00000
     43     -22.2734      1.00000
     44     -22.2507      1.00000
     45     -21.9663      1.00000
     46     -21.9460      1.00000
     47     -21.9116      1.00000
     48     -21.8632      1.00000
     49     -21.8610      1.00000
     50     -21.8497      1.00000
     51     -21.8382      1.00000
     52     -21.8213      1.00000
     53     -21.8173      1.00000
     54     -21.8161      1.00000
     55     -21.8135      1.00000
     56     -21.8092      1.00000
     57     -21.7979      1.00000
     58     -21.7956      1.00000
     59     -21.7886      1.00000
     60     -21.7865      1.00000
     61     -21.7756      1.00000
     62     -21.7584      1.00000
     63     -21.7476      1.00000
     64     -21.7431      1.00000
     65     -21.7363      1.00000
     66     -21.7354      1.00000
     67     -21.6085      1.00000
     68     -21.5743      1.00000
     69     -21.5392      1.00000
     70     -21.4894      1.00000
     71     -21.4688      1.00000
     72     -21.4456      1.00000
     73     -21.4254      1.00000
     74     -21.4118      1.00000
     75     -21.3823      1.00000
     76     -21.3702      1.00000
     77     -21.3647      1.00000
     78     -21.3254      1.00000
     79     -21.3222      1.00000
     80     -21.2873      1.00000
     81     -21.2838      1.00000
     82     -21.2728      1.00000
     83     -21.2477      1.00000
     84     -21.2247      1.00000
     85     -21.1669      1.00000
     86     -21.1631      1.00000
     87     -21.1418      1.00000
     88     -21.1243      1.00000
     89     -21.0966      1.00000
     90     -21.0773      1.00000
     91     -21.0680      1.00000
     92     -21.0623      1.00000
     93     -21.0454      1.00000
     94     -21.0429      1.00000
     95     -21.0115      1.00000
     96     -21.0006      1.00000
     97     -20.9974      1.00000
     98     -20.9823      1.00000
     99     -20.9754      1.00000
    100     -20.9729      1.00000
    101     -20.9702      1.00000
    102     -20.9602      1.00000
    103     -20.9526      1.00000
    104     -20.9452      1.00000
    105     -20.9166      1.00000
    106     -20.9140      1.00000
    107     -20.9124      1.00000
    108     -20.8977      1.00000
    109     -20.8933      1.00000
    110     -20.8832      1.00000
    111     -20.8774      1.00000
    112     -20.8710      1.00000
    113     -20.8697      1.00000
    114     -20.8333      1.00000
    115     -20.8309      1.00000
    116     -20.8206      1.00000
    117     -20.7331      1.00000
    118     -20.7280      1.00000
    119     -20.6940      1.00000
    120     -20.6828      1.00000
    121     -20.6543      1.00000
    122     -20.6488      1.00000
    123     -20.5445      1.00000
    124     -20.5432      1.00000
    125     -20.5193      1.00000
    126     -20.5115      1.00000
    127     -20.4820      1.00000
    128     -20.4745      1.00000
    129     -13.5585      1.00000
    130     -13.5544      1.00000
    131     -13.5488      1.00000
    132     -13.5411      1.00000
    133     -13.5312      1.00000
    134     -13.5299      1.00000
    135     -13.5223      1.00000
    136     -13.5186      1.00000
    137     -13.5119      1.00000
    138     -13.4999      1.00000
    139     -13.4978      1.00000
    140     -13.4920      1.00000
    141     -13.4863      1.00000
    142     -13.4838      1.00000
    143     -13.4784      1.00000
    144     -13.4751      1.00000
    145     -13.4646      1.00000
    146     -13.4574      1.00000
    147     -13.4568      1.00000
    148     -13.4530      1.00000
    149     -13.4510      1.00000
    150     -13.4474      1.00000
    151     -13.4355      1.00000
    152     -13.4284      1.00000
    153     -13.4265      1.00000
    154     -13.4249      1.00000
    155     -13.4196      1.00000
    156     -13.4167      1.00000
    157     -13.4084      1.00000
    158     -13.4072      1.00000
    159     -13.3970      1.00000
    160     -13.3933      1.00000
    161     -13.3899      1.00000
    162     -13.3844      1.00000
    163     -13.3841      1.00000
    164     -13.3788      1.00000
    165     -13.3755      1.00000
    166     -13.3732      1.00000
    167     -13.3728      1.00000
    168     -13.3696      1.00000
    169     -13.3561      1.00000
    170     -13.3522      1.00000
    171     -13.3495      1.00000
    172     -13.3371      1.00000
    173     -13.3338      1.00000
    174     -13.3190      1.00000
    175     -13.3037      1.00000
    176     -13.2999      1.00000
    177     -11.5692      1.00000
    178     -11.4570      1.00000
    179     -11.3787      1.00000
    180     -11.3415      1.00000
    181     -10.9572      1.00000
    182     -10.9411      1.00000
    183     -10.8289      1.00000
    184     -10.8164      1.00000
    185     -10.8091      1.00000
    186     -10.7721      1.00000
    187     -10.7126      1.00000
    188     -10.6988      1.00000
    189     -10.6561      1.00000
    190     -10.5914      1.00000
    191     -10.5488      1.00000
    192     -10.4917      1.00000
    193     -10.1668      1.00000
    194     -10.1217      1.00000
    195     -10.0957      1.00000
    196     -10.0556      1.00000
    197     -10.0334      1.00000
    198      -9.9952      1.00000
    199      -9.9507      1.00000
    200      -9.9069      1.00000
    201      -9.8357      1.00000
    202      -9.8134      1.00000
    203      -9.7726      1.00000
    204      -9.7668      1.00000
    205      -9.2574      1.00000
    206      -9.0577      1.00000
    207      -8.9891      1.00000
    208      -8.9582      1.00000
    209      -8.9156      1.00000
    210      -8.8862      1.00000
    211      -8.8284      1.00000
    212      -8.8221      1.00000
    213      -8.7949      1.00000
    214      -8.7820      1.00000
    215      -8.7639      1.00000
    216      -8.6653      1.00000
    217      -8.6168      1.00000
    218      -8.4771      1.00000
    219      -8.4168      1.00000
    220      -8.3728      1.00000
    221      -8.2185      1.00000
    222      -8.1884      1.00000
    223      -8.1328      1.00000
    224      -8.0777      1.00000
    225      -8.0381      1.00000
    226      -8.0072      1.00000
    227      -7.9867      1.00000
    228      -7.9689      1.00000
    229      -7.9627      1.00000
    230      -7.9120      1.00000
    231      -7.9028      1.00000
    232      -7.8874      1.00000
    233      -7.8588      1.00000
    234      -7.8383      1.00000
    235      -7.8208      1.00000
    236      -7.8100      1.00000
    237      -7.7855      1.00000
    238      -7.7757      1.00000
    239      -7.7208      1.00000
    240      -7.7126      1.00000
    241      -7.6919      1.00000
    242      -7.6849      1.00000
    243      -7.6317      1.00000
    244      -7.5881      1.00000
    245      -7.5578      1.00000
    246      -7.5481      1.00000
    247      -7.5262      1.00000
    248      -7.4987      1.00000
    249      -7.4730      1.00000
    250      -7.4557      1.00000
    251      -7.4043      1.00000
    252      -7.3982      1.00000
    253      -7.3605      1.00000
    254      -7.3519      1.00000
    255      -7.3229      1.00000
    256      -7.2666      1.00000
    257      -7.1211      1.00000
    258      -7.0013      1.00000
    259      -6.8716      1.00000
    260      -6.8448      1.00000
    261      -6.8033      1.00000
    262      -6.7889      1.00000
    263      -6.7790      1.00000
    264      -6.7678      1.00000
    265      -6.7574      1.00000
    266      -6.7394      1.00000
    267      -6.7201      1.00000
    268      -6.6964      1.00000
    269      -6.6790      1.00000
    270      -6.6618      1.00000
    271      -6.6513      1.00000
    272      -6.6216      1.00000
    273      -6.5916      1.00000
    274      -6.5800      1.00000
    275      -6.5521      1.00000
    276      -6.5443      1.00000
    277      -6.5424      1.00000
    278      -6.5035      1.00000
    279      -6.4881      1.00000
    280      -6.4679      1.00000
    281      -6.4441      1.00000
    282      -6.4215      1.00000
    283      -6.3981      1.00000
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    285      -6.3730      1.00000
    286      -6.3649      1.00000
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    289      -6.2779      1.00000
    290      -6.2493      1.00000
    291      -6.2303      1.00000
    292      -6.2178      1.00000
    293      -6.1996      1.00000
    294      -6.1646      1.00000
    295      -6.1487      1.00000
    296      -6.1423      1.00000
    297      -6.1262      1.00000
    298      -6.1117      1.00000
    299      -6.0687      1.00000
    300      -6.0560      1.00000
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    304      -5.9810      1.00000
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    308      -5.7801      1.00000
    309      -5.7682      1.00000
    310      -5.7530      1.00000
    311      -5.7361      1.00000
    312      -5.7002      1.00000
    313      -5.6688      1.00000
    314      -5.5559      1.00000
    315      -5.5114      1.00000
    316      -5.4892      1.00000
    317      -5.4503      1.00000
    318      -5.4098      1.00000
    319      -5.3926      1.00000
    320      -5.3688      1.00000
    321      -5.3593      1.00000
    322      -5.3485      1.00000
    323      -5.3069      1.00000
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    325      -5.2764      1.00000
    326      -5.2707      1.00000
    327      -5.2528      1.00000
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    330      -5.1747      1.00000
    331      -5.1237      1.00000
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    768      12.3740      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.050  -0.147  -0.767  -0.056   0.135  -0.027   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.050   2.584  -0.011  -0.056  -0.608   0.007  -0.073   0.001  -0.005   0.023  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.545   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.767  -0.056   0.135   0.789   0.062  -0.122   0.031   0.001  -0.010   0.006  -0.025   0.004  -0.007
 -0.056  -0.608   0.007   0.062   0.642  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.545  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.027  -0.073   0.043   0.031   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.890
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.467   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.695
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.257
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.641   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.957
--------------------------------------------------
tot        238.817 628.523   6.281 873.621



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.016   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.082   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.3055: real time    156.2364
    FORNL :  cpu time      0.6714: real time      0.6747
    STRESS:  cpu time      2.0993: real time      2.1120
    FORCOR:  cpu time      0.2118: real time      0.2131
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.32196-13340.40216-14528.68897   331.38915  -223.19810   894.42057
  Hartree  8697.76433  9746.29690  8669.42570   207.98098  -170.45099   710.42141
  E(xc)   -3261.09528 -3257.02086 -3259.95586    -0.99698    -0.05663     0.28581
  Local  -10023.79331-12225.94410 -9960.61939  -534.60974   398.23931 -1601.22815
  n-local  -530.32029  -581.85914  -550.33229    13.07393     0.02469    -3.28816
  augment   651.95380   657.58961   653.56235    -3.82630     0.21721    -0.84018
  Kinetic 19621.55320 19629.90474 19621.23732   -10.60858     7.46216    -1.48993
  Fock    -3082.96400 -3078.52518 -3082.26687     0.35593    -1.33212     0.93467
  -------------------------------------------------------------------------------------
  Total     -49.00312   -52.73982   -40.41763     2.75838    10.90552    -0.78397
  in kB     -25.90505   -27.88041   -21.36640     1.45819     5.76510    -0.41444
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.347E+01 -.106E+02 0.314E+02   -.385E+01 0.109E+02 -.309E+02   0.278E+00 -.209E+00 -.440E+00
   0.229E+01 -.581E+01 0.205E+02   -.265E+01 0.557E+01 -.200E+02   0.261E+00 0.184E+00 -.372E+00
   -.614E-01 0.775E+01 0.279E+02   0.112E+00 -.852E+01 -.276E+02   -.247E-01 0.563E+00 -.279E+00
   -.300E+01 -.109E+02 0.311E+02   0.252E+01 0.104E+02 -.306E+02   0.337E+00 0.328E+00 -.397E+00
   0.424E+01 -.683E+01 0.315E+02   -.452E+01 0.661E+01 -.309E+02   0.208E+00 0.162E+00 -.454E+00
   0.524E+01 0.322E+01 0.238E+02   -.554E+01 -.317E+01 -.233E+02   0.222E+00 -.269E-01 -.393E+00
   0.160E+01 -.562E+01 0.286E+02   -.211E+01 0.523E+01 -.281E+02   0.365E+00 0.282E+00 -.385E+00
   0.175E+02 -.164E+02 0.264E+02   -.174E+02 0.156E+02 -.259E+02   -.101E+00 0.568E+00 -.345E+00
   0.162E+00 0.189E+01 -.192E+02   0.795E-01 -.157E+01 0.188E+02   -.179E+00 -.236E+00 0.255E+00
   -.954E+00 0.871E+01 -.275E+02   0.122E+01 -.840E+01 0.271E+02   -.192E+00 -.231E+00 0.339E+00
   -.289E+01 0.680E+01 -.284E+02   0.319E+01 -.675E+01 0.278E+02   -.219E+00 -.378E-01 0.512E+00
   -.366E+01 0.479E+01 -.258E+02   0.398E+01 -.454E+01 0.252E+02   -.233E+00 -.185E+00 0.405E+00
   -.697E+01 0.259E+01 -.224E+02   0.735E+01 -.224E+01 0.219E+02   -.275E+00 -.262E+00 0.341E+00
   -.151E+02 0.156E+02 -.480E+02   0.153E+02 -.152E+02 0.477E+02   -.164E+00 -.331E+00 0.268E+00
   -.415E+01 0.743E+01 -.266E+02   0.449E+01 -.718E+01 0.260E+02   -.253E+00 -.191E+00 0.412E+00
   -.278E+01 -.115E+02 -.335E+02   0.318E+01 0.112E+02 0.328E+02   -.290E+00 0.218E+00 0.524E+00
   -.134E+02 -.489E+01 -.567E+01   0.126E+02 0.454E+01 0.482E+01   0.884E+00 0.393E+00 0.894E+00
   -.112E+02 -.781E+01 -.682E+01   0.105E+02 0.712E+01 0.597E+01   0.766E+00 0.752E+00 0.890E+00
   -.122E+02 -.720E+01 -.600E+01   0.115E+02 0.646E+01 0.522E+01   0.794E+00 0.803E+00 0.810E+00
   -.113E+02 -.757E+01 -.463E+01   0.108E+02 0.694E+01 0.395E+01   0.549E+00 0.689E+00 0.707E+00
   -.119E+02 -.573E+01 -.638E+01   0.118E+02 0.618E+01 0.609E+01   0.427E-01 -.451E+00 0.290E+00
   -.122E+02 -.611E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.786E+00 0.691E+00 0.822E+00
   -.114E+02 -.677E+01 -.573E+01   0.106E+02 0.613E+01 0.502E+01   0.803E+00 0.691E+00 0.736E+00
   0.127E+02 0.817E+01 0.646E+01   -.119E+02 -.751E+01 -.565E+01   -.794E+00 -.721E+00 -.847E+00
   0.128E+02 0.541E+01 0.562E+01   -.121E+02 -.481E+01 -.484E+01   -.804E+00 -.660E+00 -.813E+00
   0.147E+02 0.721E+01 0.905E+01   -.141E+02 -.651E+01 -.873E+01   -.563E+00 -.766E+00 -.332E+00
   0.130E+02 0.863E+01 0.564E+01   -.123E+02 -.797E+01 -.477E+01   -.772E+00 -.725E+00 -.910E+00
   0.116E+02 0.702E+01 0.494E+01   -.108E+02 -.633E+01 -.420E+01   -.848E+00 -.752E+00 -.771E+00
   0.960E+01 0.236E+01 0.267E+01   -.883E+01 -.174E+01 -.185E+01   -.811E+00 -.684E+00 -.859E+00
   0.117E+02 0.694E+01 0.719E+01   -.108E+02 -.627E+01 -.636E+01   -.884E+00 -.730E+00 -.857E+00
   0.124E+02 0.118E+02 0.148E+01   -.117E+02 -.103E+02 -.158E+01   -.764E+00 -.163E+01 0.110E+00
   -.188E+02 -.127E+02 -.175E+02   0.210E+02 0.131E+02 0.170E+02   -.214E+01 -.402E+00 0.481E+00
   -.155E+02 -.170E+02 -.214E+02   0.176E+02 0.176E+02 0.207E+02   -.210E+01 -.566E+00 0.629E+00
   -.226E+02 -.116E+02 -.122E+02   0.250E+02 0.115E+02 0.114E+02   -.236E+01 0.131E+00 0.725E+00
   -.191E+02 -.584E+01 -.225E+02   0.210E+02 0.584E+01 0.221E+02   -.185E+01 -.203E-02 0.439E+00
   -.185E+02 -.102E+02 -.187E+02   0.207E+02 0.107E+02 0.180E+02   -.212E+01 -.498E+00 0.716E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.166E+02   -.220E+01 -.390E+00 0.451E+00
   -.169E+02 -.119E+02 -.155E+02   0.190E+02 0.122E+02 0.151E+02   -.207E+01 -.273E+00 0.396E+00
   -.186E+02 -.105E+02 -.191E+02   0.210E+02 0.106E+02 0.185E+02   -.227E+01 -.144E+00 0.600E+00
   0.281E+02 0.115E+02 0.181E+02   -.309E+02 -.114E+02 -.175E+02   0.281E+01 -.198E-01 -.616E+00
   0.212E+02 0.117E+02 0.181E+02   -.229E+02 -.118E+02 -.177E+02   0.163E+01 0.127E+00 -.469E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.136E+02 -.181E+02   0.216E+01 0.427E+00 -.595E+00
   0.187E+02 0.122E+02 0.179E+02   -.207E+02 -.126E+02 -.175E+02   0.202E+01 0.390E+00 -.437E+00
   -.144E+00 0.100E+02 0.190E+02   -.149E+01 -.104E+02 -.183E+02   0.162E+01 0.405E+00 -.736E+00
   0.185E+02 0.118E+02 0.180E+02   -.212E+02 -.116E+02 -.171E+02   0.263E+01 -.209E+00 -.929E+00
   0.178E+02 0.102E+02 0.178E+02   -.199E+02 -.105E+02 -.172E+02   0.202E+01 0.320E+00 -.616E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.163E+02   0.219E+01 0.556E+00 -.653E+00
   -.695E+01 0.586E+01 -.234E+02   0.945E+01 -.542E+01 0.205E+02   -.249E+01 -.436E+00 0.287E+01
   0.577E+01 0.530E+01 -.385E+02   -.372E+01 -.538E+01 0.367E+02   -.203E+01 0.807E-01 0.177E+01
   -.964E+01 0.123E+02 -.226E+02   0.120E+02 -.122E+02 0.199E+02   -.228E+01 -.877E-01 0.262E+01
   -.918E+01 0.863E+01 -.269E+02   0.114E+02 -.867E+01 0.243E+02   -.222E+01 0.410E-01 0.261E+01
   -.965E+01 0.664E+01 -.250E+02   0.113E+02 -.651E+01 0.231E+02   -.167E+01 -.132E+00 0.189E+01
   -.127E+02 0.755E+01 -.286E+02   0.149E+02 -.730E+01 0.257E+02   -.212E+01 -.241E+00 0.290E+01
   -.657E+01 0.102E+02 -.254E+02   0.896E+01 -.101E+02 0.227E+02   -.235E+01 -.985E-01 0.267E+01
   -.760E+01 0.951E+01 -.252E+02   0.996E+01 -.938E+01 0.226E+02   -.233E+01 -.128E+00 0.258E+01
   0.128E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.235E+02   0.243E+01 0.475E-01 -.261E+01
   0.911E+01 -.901E+01 0.235E+02   -.114E+02 0.900E+01 -.210E+02   0.230E+01 0.475E-02 -.247E+01
   0.984E+01 -.370E+01 0.255E+02   -.123E+02 0.294E+01 -.225E+02   0.246E+01 0.759E+00 -.302E+01
   0.611E+01 -.926E+01 0.270E+02   -.853E+01 0.891E+01 -.247E+02   0.240E+01 0.345E+00 -.224E+01
   0.202E+01 -.165E+02 0.247E+02   -.431E+01 0.165E+02 -.222E+02   0.225E+01 0.615E-01 -.253E+01
   0.703E+01 -.873E+01 0.232E+02   -.942E+01 0.878E+01 -.204E+02   0.235E+01 -.422E-01 -.272E+01
   0.656E+01 -.657E+01 0.248E+02   -.855E+01 0.634E+01 -.225E+02   0.195E+01 0.225E+00 -.230E+01
   0.778E+01 -.104E+02 0.280E+02   -.101E+02 0.954E+01 -.246E+02   0.224E+01 0.834E+00 -.336E+01
   0.196E+01 -.246E+02 0.561E+01   -.524E+01 0.231E+02 -.555E+01   0.322E+01 0.151E+01 -.634E-01
   0.499E+00 -.996E+01 -.158E+02   -.396E+01 0.802E+01 0.181E+02   0.341E+01 0.191E+01 -.225E+01
   0.917E+00 -.136E+02 -.112E+02   -.412E+01 0.117E+02 0.130E+02   0.316E+01 0.184E+01 -.179E+01
   0.123E+01 -.180E+02 -.131E+02   -.459E+01 0.160E+02 0.150E+02   0.331E+01 0.199E+01 -.192E+01
   0.318E+00 -.186E+02 -.116E+02   -.354E+01 0.165E+02 0.137E+02   0.318E+01 0.202E+01 -.198E+01
   0.149E+00 -.157E+02 -.147E+02   -.308E+01 0.140E+02 0.162E+02   0.289E+01 0.172E+01 -.146E+01
   0.366E+00 -.149E+02 -.113E+02   -.377E+01 0.130E+02 0.133E+02   0.335E+01 0.190E+01 -.203E+01
   0.115E+01 -.176E+02 -.121E+02   -.431E+01 0.157E+02 0.141E+02   0.311E+01 0.186E+01 -.191E+01
   0.100E+01 0.148E+02 0.140E+02   0.214E+01 -.129E+02 -.159E+02   -.309E+01 -.186E+01 0.182E+01
   -.105E+01 0.162E+02 0.112E+02   0.428E+01 -.142E+02 -.132E+02   -.317E+01 -.200E+01 0.191E+01
   0.137E+02 0.277E+02 0.211E+02   -.123E+02 -.265E+02 -.239E+02   -.142E+01 -.121E+01 0.269E+01
   -.800E+00 0.156E+02 0.128E+02   0.412E+01 -.139E+02 -.148E+02   -.328E+01 -.172E+01 0.203E+01
   -.296E+01 0.144E+02 0.133E+02   0.629E+01 -.124E+02 -.153E+02   -.328E+01 -.193E+01 0.197E+01
   -.180E+01 0.153E+02 0.760E+01   0.507E+01 -.134E+02 -.956E+01   -.322E+01 -.191E+01 0.192E+01
   -.466E+01 0.201E+02 0.153E+02   0.789E+01 -.181E+02 -.172E+02   -.318E+01 -.202E+01 0.187E+01
   0.502E+00 0.193E+02 0.128E+02   0.998E+00 -.178E+02 -.145E+02   -.149E+01 -.145E+01 0.168E+01
   0.679E+02 0.675E+02 -.186E+02   -.809E+02 -.811E+02 0.251E+02   0.105E+02 0.111E+02 -.533E+01
   0.671E+02 0.672E+02 -.202E+02   -.784E+02 -.808E+02 0.267E+02   0.913E+01 0.110E+02 -.528E+01
   0.646E+02 0.658E+02 -.190E+02   -.774E+02 -.787E+02 0.256E+02   0.103E+02 0.104E+02 -.539E+01
   0.645E+02 0.644E+02 -.201E+02   -.771E+02 -.771E+02 0.266E+02   0.102E+02 0.103E+02 -.532E+01
   -.291E+02 0.946E+02 -.391E+02   0.158E+02 -.108E+03 0.458E+02   0.109E+02 0.112E+02 -.542E+01
   0.617E+02 0.666E+02 -.197E+02   -.747E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.540E+01
   0.638E+02 0.589E+02 -.226E+02   -.765E+02 -.716E+02 0.293E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.641E+02 -.218E+02   -.765E+02 -.769E+02 0.284E+02   0.104E+02 0.104E+02 -.535E+01
   -.653E+02 -.649E+02 0.190E+02   0.782E+02 0.777E+02 -.256E+02   -.104E+02 -.104E+02 0.538E+01
   -.641E+02 -.712E+02 0.158E+02   0.770E+02 0.833E+02 -.224E+02   -.105E+02 -.986E+01 0.537E+01
   -.687E+02 -.654E+02 0.224E+02   0.816E+02 0.783E+02 -.287E+02   -.104E+02 -.105E+02 0.510E+01
   -.671E+02 -.508E+02 0.106E+02   0.789E+02 0.629E+02 -.170E+02   -.955E+01 -.980E+01 0.516E+01
   -.631E+02 -.602E+02 0.212E+02   0.758E+02 0.729E+02 -.278E+02   -.103E+02 -.103E+02 0.538E+01
   -.635E+02 -.684E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.102E+02 -.107E+02 0.561E+01
   -.584E+02 -.691E+02 0.262E+02   0.705E+02 0.825E+02 -.331E+02   -.981E+01 -.108E+02 0.563E+01
   -.627E+02 -.637E+02 0.186E+02   0.754E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.526E+01
   -.313E+02 -.579E+02 -.792E+02   0.387E+02 0.671E+02 0.950E+02   -.605E+01 -.745E+01 -.128E+02
   -.161E+02 -.454E+02 -.105E+03   0.217E+02 0.532E+02 0.122E+03   -.454E+01 -.631E+01 -.143E+02
   -.331E+02 -.423E+02 -.819E+02   0.404E+02 0.502E+02 0.979E+02   -.593E+01 -.643E+01 -.129E+02
   -.309E+02 -.516E+02 -.892E+02   0.378E+02 0.598E+02 0.106E+03   -.560E+01 -.660E+01 -.133E+02
   -.314E+02 -.508E+02 -.882E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.622E+01 -.134E+02
   -.351E+02 -.453E+02 -.929E+02   0.428E+02 0.537E+02 0.109E+03   -.624E+01 -.687E+01 -.131E+02
   -.288E+02 -.453E+02 -.860E+02   0.359E+02 0.532E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.299E+02 -.481E+02 -.849E+02   0.373E+02 0.560E+02 0.101E+03   -.597E+01 -.636E+01 -.128E+02
   0.345E+02 0.434E+02 0.899E+02   -.415E+02 -.514E+02 -.106E+03   0.565E+01 0.651E+01 0.131E+02
   0.315E+02 0.474E+02 0.839E+02   -.387E+02 -.551E+02 -.100E+03   0.583E+01 0.630E+01 0.130E+02
   0.411E+02 0.608E+02 0.898E+02   -.482E+02 -.703E+02 -.105E+03   0.574E+01 0.769E+01 0.121E+02
   0.320E+02 0.456E+02 0.890E+02   -.398E+02 -.534E+02 -.105E+03   0.630E+01 0.632E+01 0.129E+02
   0.252E+02 0.404E+02 0.891E+02   -.324E+02 -.482E+02 -.105E+03   0.583E+01 0.633E+01 0.130E+02
   0.305E+02 0.474E+02 0.789E+02   -.380E+02 -.551E+02 -.949E+02   0.606E+01 0.631E+01 0.130E+02
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 -----------------------------------------------------------------------------------------------
   0.735E-01 -.170E+01 0.157E+01   -.817E-13 0.782E-13 -.512E-12   0.436E+00 0.103E+01 -.109E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60076      2.72198      4.97699         0.003299      0.019476     -0.006235
      1.60929     -1.00047     11.88445        -0.002996     -0.000335      0.002888
      1.85567     10.11383      4.95418         0.015983     -0.010267      0.000669
     -0.22222      6.48597     11.87380        -0.017750     -0.008643      0.001666
     10.92744      2.64910      4.98920         0.000199      0.000168      0.002199
      8.95055     -0.96530     11.85264         0.003296      0.012482     -0.006775
      9.10148     10.12955      4.99036        -0.010592     -0.007721      0.002434
      7.20179      6.46473     11.84085         0.022393     -0.013184      0.003359
     -0.06624      1.22842      1.91891        -0.002532     -0.003976      0.008747
     -2.03762     -2.43428      8.79693        -0.000080      0.001602      0.000593
     -1.86961      8.70591      1.87698         0.001320     -0.004246      0.000868
     -3.84818      5.08548      8.77825         0.002268     -0.001222     -0.005373
      7.27263      1.22746      1.91939         0.003602      0.000859      0.002725
      5.29576     -2.40751      8.81887         0.001920      0.001503      0.007597
      5.46969      8.73384      1.89176         0.000986     -0.001685     -0.001987
      3.48228      5.02468      8.76670         0.004105     -0.016241      0.001437
      1.85261     -5.25354     12.34276        -0.005431      0.000056      0.002255
      2.03418      5.94991      5.47030         0.000366      0.001272      0.000250
      0.05570      2.29425     12.33855         0.000134     -0.000470     -0.001078
     11.18757     -1.59437      5.45772        -0.000367      0.000745     -0.001005
      9.20405     -5.19890     12.34838         0.000656      0.001561     -0.001039
      9.36245      5.93541      5.46132         0.000669      0.002136     -0.001533
      7.38048      2.28256     12.34202        -0.000624     -0.000046      0.000669
     -0.29728      5.45107      1.41755         0.000687     -0.001908     -0.003046
     -2.27941      1.81261      8.29895         0.000991     -0.000889      0.001192
     -2.12600     12.95766      1.38720        -0.002284     -0.002770     -0.002169
     -4.09183      9.30079      8.30048        -0.000272      0.003322     -0.002337
      7.02061      5.44415      1.42749         0.000896      0.000904     -0.000225
      5.04314      1.78412      8.30276         0.000996     -0.001794     -0.002874
      5.22551     12.96459      1.41878        -0.002975      0.000654     -0.000954
      3.23901      9.36031      8.26698         0.002132      0.004951      0.001645
      3.82969      5.40135      1.17128         0.000750     -0.003218     -0.001128
      1.84163      1.76408      8.06189         0.005082     -0.000518     -0.001646
      2.03010     12.89996      1.17069        -0.005144     -0.007415      0.000243
      0.03096      9.28722      8.03911         0.005061      0.001560      0.004308
     11.15897      5.39678      1.16950         0.005329     -0.001105      0.007834
      9.18550      1.74720      8.06224        -0.006879      0.001898      0.003126
      9.34546     12.91572      1.16324        -0.001227     -0.001635     -0.002604
      7.36843      9.24431      8.05976        -0.003393      0.000461     -0.000781
     -0.28725     -1.50785      5.71834         0.002272     -0.006169     -0.009094
     -2.26885     -5.16987     12.56608         0.002358      0.004887      0.004104
     -2.09522      5.98897      5.70429         0.002544     -0.000159     -0.005764
     -4.07429      2.33733     12.58282         0.004070     -0.003812     -0.001535
      7.11596     -1.53051      5.71457         0.000766     -0.000521      0.005026
      5.03212     -5.17127     12.60239         0.003170      0.006250      0.001581
      5.22860      5.98508      5.71285         0.001236     -0.000041     -0.002358
      3.24881      2.33975     12.58248         0.002218     -0.000079     -0.003345
      3.77225      2.43002      1.05652        -0.017081      0.003922      0.005548
      1.74591     -1.22241      8.03015         0.002036     -0.004638     -0.001386
      1.97545      9.92530      1.07361         0.001675      0.000218     -0.001206
     -0.01736      6.29890      7.95651         0.004317      0.003031     -0.000053
     11.09639      2.40101      1.08238         0.000360      0.000210      0.000252
      9.17038     -1.23125      7.96640        -0.005958      0.005677      0.007573
      9.30244      9.92690      1.07449         0.000379      0.000008      0.001288
      7.31463      6.26821      7.95585        -0.002624      0.008150      0.002080
     -0.23118      1.46955      5.80873         0.014363      0.000054     -0.013664
     -2.22350     -2.18813     12.67799         0.003228     -0.004649     -0.000033
     -2.05025      8.96745      5.80481         0.007712      0.010554      0.002042
     -4.02363      5.31473     12.67775         0.001221     -0.005183     -0.002198
      7.09003      1.45153      5.81545        -0.004028     -0.003564      0.000684
      5.09884     -2.19377     12.69109         0.000522      0.003041     -0.001750
      5.29482      8.96893      5.79822        -0.011038     -0.002904      0.006725
      3.29258      5.31722     12.68310        -0.000309     -0.002166     -0.005284
      3.62145     -0.19492      2.67159        -0.006525     -0.002421      0.002921
      1.63222     -3.85291      9.63554         0.003120     -0.003940     -0.000115
      1.83251      7.31856      2.74332         0.003476     -0.003917     -0.000359
     -0.15149      3.69273      9.62358         0.006684     -0.004246      0.001507
     10.95639     -0.20607      2.74599         0.002314      0.000887      0.001230
      8.98294     -3.84281      9.60598         0.000590      0.005123     -0.001954
      9.15680      7.31523      2.74332         0.005093      0.002384      0.002127
      7.17393      3.65765      9.62515        -0.002012      0.000402     -0.002605
     -0.09184      4.07422      4.13662         0.003700      0.002438     -0.000526
     -2.07533      0.42345     11.01197         0.000332     -0.003222      0.006498
     -1.95479     11.56570      4.10675         0.001088     -0.000124      0.004838
     -3.87915      7.92497     11.01271        -0.005301     -0.000162     -0.000178
      7.22675      4.06248      4.14472         0.000608      0.002763      0.002107
      5.24738      0.41348     11.02140        -0.000074     -0.002176     -0.005097
      5.48164     11.57351      4.12485         0.003948     -0.001450      0.002986
      3.40224      7.93186     11.02837        -0.001518      0.001227      0.001759
     -1.79923     -1.97696      5.84253        -0.003468      0.000231     -0.002200
     -3.79746     -5.62088     12.70112        -0.002191      0.001432     -0.002047
     -3.62032      5.54605      5.84221         0.002816      0.005842     -0.000678
     -5.60107      1.89643     12.71984        -0.005145     -0.000110     -0.001838
      5.59869     -2.02305      5.87314         0.000808      0.005252      0.004500
      3.51815     -5.63818     12.73294        -0.006050     -0.000419      0.004253
      3.69996      5.54749      5.85421        -0.002629      0.000839     -0.001603
      1.72279      1.90032     12.71927         0.001118     -0.000460      0.000433
      5.35598      5.84045      1.03646         0.000347     -0.002196      0.002319
      3.37523      2.17825      7.92511        -0.001032      0.000825     -0.001710
      3.55361     13.34650      1.04542         0.001098      0.003088      0.002140
      1.56724      9.70880      7.91039         0.001410      0.001362      0.007909
     12.68493      5.83976      1.03354         0.002131      0.002413     -0.001127
     10.70481      2.20698      7.91215         0.007483      0.002001     -0.000642
     10.86860     13.36647      1.01139        -0.001671     -0.001670     -0.005289
      8.89157      9.69149      7.92620         0.000251      0.000331     -0.001810
      3.88883      1.36651      2.28620        -0.004374     -0.003069      0.006323
      1.83608     -2.26269      9.26431        -0.002568     -0.000583      0.001384
      2.09980      8.88366      2.31362         0.001368     -0.003156     -0.002571
      0.10221      5.26478      9.20476         0.001160     -0.001103     -0.000848
     11.22388      1.36188      2.31950         0.000216      0.001508     -0.001467
      9.28161     -2.28440      9.20107         0.005585      0.002140      0.000995
      9.42000      8.88228      2.31318         0.000592      0.000309     -0.002054
      7.44071      5.22147      9.19162         0.000315      0.001815     -0.000863
     -0.34715      2.50692      4.56526        -0.003175      0.000429      0.004211
     -2.34202     -1.14263     11.44171         0.002820     -0.000075      0.000018
     -2.18872     10.01581      4.56008         0.004731      0.002317     -0.000242
     -4.16005      6.36472     11.44738         0.001264     -0.001158     -0.004173
      6.96506      2.49616      4.57804         0.001809     -0.001143     -0.001930
      4.97413     -1.15077     11.45298        -0.001370      0.001972      0.000771
      5.18798     10.01466      4.56029        -0.000790      0.001592     -0.003676
      3.18024      6.37477     11.43857        -0.005099      0.000366     -0.000213
      5.03514      2.33521      0.10793         0.002889     -0.008182     -0.001719
      3.05227     -1.33857      7.11609        -0.004271     -0.007454      0.002619
      3.23505      9.86113      0.11198         0.000384     -0.000055     -0.002284
      1.25089      6.22359      7.00350        -0.000016      0.002453      0.002348
     12.34660      2.28718      0.10018        -0.002012     -0.002665     -0.003051
     10.41840     -1.32865      6.99599         0.005950      0.005617     -0.003142
     10.56409      9.84492      0.11604         0.002406     -0.000370     -0.002371
      8.56961      6.20036      6.98958         0.001798     -0.000945     -0.000759
     -1.48891      1.54631      6.76930        -0.009642      0.001880      0.010450
     -3.48364     -2.11885     13.64108        -0.003786     -0.002454      0.001051
     -3.30638      9.04787      6.76593         0.001702      0.004855      0.000979
     -5.28846      5.38496     13.63406        -0.000303     -0.000731     -0.002368
      5.82051      1.51117      6.76704         0.004408     -0.001476     -0.004839
      3.84576     -2.12527     13.65874        -0.003523      0.002320      0.002859
      4.02628      9.06411      6.75275         0.004757     -0.002126     -0.004040
      2.03058      5.41521     13.63385        -0.007364     -0.001632      0.002313
      4.85601     -1.08434      2.12061        -0.003729     -0.001621     -0.001301
      2.87861     -4.67338      8.97086        -0.004722     -0.000001      0.007985
      3.05816      6.44531      2.12000         0.000500     -0.001723      0.006762
      1.08654      2.83994      8.98793        -0.000621     -0.000703      0.003361
     12.18311     -1.07389      2.11501        -0.001878      0.001556      0.001238
     10.19295     -4.74781      9.00907         0.000540      0.002697     -0.002102
     10.38378      6.43915      2.11821         0.001086     -0.003593     -0.002546
      8.40349      2.78109      9.01409         0.004578     -0.000121     -0.002205
     -1.32347      4.94158      4.75740        -0.001058      0.009531      0.002490
     -3.30694      1.28913     11.63572        -0.001968     -0.000547      0.001164
     -3.09774     12.48931      4.77195        -0.000431      0.006362     -0.000204
     -5.10198      8.81435     11.62583         0.005483     -0.009847     -0.003622
      5.99447      4.93028      4.76950         0.000026     -0.001309     -0.001559
      4.02202      1.29436     11.63548        -0.005080      0.007250     -0.000357
      4.28050     12.47626      4.75457        -0.004514     -0.004548      0.003261
      2.20866      8.81299     11.65076        -0.005978     -0.000081      0.003909
      3.68865     -0.20612      4.29660        -0.004854     -0.001978     -0.000672
      1.73678     -3.92538     11.22715        -0.004488     -0.002219      0.006235
      1.91993      7.27872      4.34295        -0.000982      0.000844     -0.000873
     -0.06114      3.63308     11.22116         0.001284      0.000285     -0.000630
     11.04471     -0.25956      4.34241        -0.001925      0.001626     -0.001289
      9.03406     -3.90853     11.20800        -0.001143      0.001751     -0.000101
      9.24525      7.27029      4.34138        -0.000064      0.000017      0.000954
      7.25155      3.61879     11.22438        -0.000819      0.000399      0.001332
     -0.17422      4.11586      2.53730         0.001275      0.000434     -0.003019
     -2.15702      0.47472      9.41418        -0.000526     -0.000489     -0.004044
     -2.02220     11.62996      2.51867        -0.002404     -0.001279     -0.002630
     -3.95899      7.96521      9.41526        -0.002477      0.000447      0.002390
      7.13533      4.10731      2.54645         0.001533     -0.000513     -0.001682
      5.16597      0.45096      9.42197        -0.000562     -0.001086     -0.001415
      5.38087     11.62547      2.52865        -0.003661      0.002864     -0.000936
      3.39957      8.03427      9.42982         0.003650      0.007507      0.004661
      3.66930      3.89071      1.75650         0.000537     -0.006739      0.003642
      1.65369      0.26449      8.67010         0.000653     -0.001911     -0.003302
      1.86000     11.39824      1.76315        -0.000691      0.001186     -0.001534
     -0.13301      7.78132      8.62687         0.001407     -0.004242      0.002958
     11.01440      3.87984      1.74380         0.003999      0.002155     -0.002282
      9.06090      0.23651      8.65268         0.000458      0.002604     -0.000803
      9.19870     11.40717      1.74585        -0.002099      0.000724     -0.001488
      7.20229      7.73868      8.64877        -0.001585     -0.000696     -0.003301
     -0.12174     -0.00653      5.12673        -0.002406      0.004806      0.001724
     -2.12281     -3.66049     11.98525         0.003902     -0.003976      0.000083
     -1.93435      7.50038      5.11938         0.002516     -0.000205     -0.000355
     -3.90832      3.84495     11.99596         0.000562     -0.001319     -0.001294
      7.20533     -0.02159      5.12609         0.005599      0.001059     -0.002054
      5.20194     -3.67199     12.00879        -0.002454     -0.000006      0.001727
      5.38827      7.49293      5.12584         0.000597     -0.001442      0.000208
      3.40347      3.85214     11.99448        -0.001434      0.000613     -0.001002
      1.31254      4.54324      4.73286        -0.001131      0.001504     -0.000765
     -0.66950      0.88841     11.60524         0.000439      0.000167      0.000440
     -0.49669     11.99442      4.68057         0.003729      0.006015     -0.007256
     -2.47043      8.37488     11.61162        -0.000323     -0.001904     -0.001500
      8.63565      4.52843      4.72886         0.000028      0.000858      0.000722
      6.65758      0.87370     11.60825         0.000400      0.002410     -0.001442
      6.89414     12.02055      4.71625        -0.004396      0.000973     -0.000174
      4.84026      8.41234     11.59277        -0.005684     -0.001421      0.002444
      2.21119     -0.67539      2.12431        -0.002537     -0.001539     -0.001272
      0.23519     -4.33218      9.03715        -0.003302      0.000346      0.002104
      0.42288      6.85665      2.15636         0.000917     -0.002685     -0.002254
     -1.55447      3.22000      9.03202        -0.001122     -0.001851     -0.000215
      9.54762     -0.66297      2.15284        -0.002163     -0.001644     -0.002094
      7.56689     -4.28409      9.01323         0.003586      0.011617     -0.004524
      7.74721      6.85071      2.15917        -0.001387     -0.000964     -0.000746
      5.76711      3.19350      9.03115         0.001984     -0.002064     -0.002118
      1.17124      1.76855      6.57761        -0.002290      0.003110     -0.003385
     -0.82433     -1.88685     13.45045         0.001688     -0.002963      0.005333
     -0.64831      9.30992      6.55676        -0.000606      0.001239     -0.001031
     -2.62961      5.63343     13.45465         0.001209     -0.001460      0.001789
      8.48540      1.75538      6.59025         0.000875      0.003466      0.000092
      6.50467     -1.89026     13.44990        -0.001846      0.000093     -0.004426
      6.68495      9.27193      6.58192         0.004631     -0.000230     -0.000608
      4.68897      5.64807     13.44235        -0.005801      0.002196     -0.000734
      2.37389      2.11347      0.29127         0.000882     -0.000992      0.003468
      0.39092     -1.53405      7.19777        -0.001425     -0.000443      0.001114
      0.57596      9.61759      0.30548        -0.000809     -0.002925     -0.001143
     -1.40863      5.97629      7.18171         0.001009      0.002670     -0.001198
      9.69850      2.09322      0.31310        -0.004340      0.000851      0.001431
      7.77550     -1.54109      7.19649         0.001025      0.002149     -0.001645
      7.90295      9.62602      0.30201        -0.000667     -0.000585     -0.002009
      5.91084      5.96309      7.19225         0.001156     -0.001510     -0.001166
      3.85273     -1.58036      5.49150        -0.000002     -0.000968      0.000682
 -----------------------------------------------------------------------------------
    total drift:                                0.023320     -0.042578     -0.010535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19146127 eV

  energy  without entropy=    -2095.16325179  energy(sigma->0) =    -2095.17735653

 d Force = 0.1803345E-03[ 0.135E-03, 0.225E-03]  d Energy = 0.1840309E-03-0.370E-05
 d Force =-0.8382193E-01[-0.842E-01,-0.835E-01]  d Ewald  =-0.8382077E-01-0.116E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9338: real time      2.9476


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.434E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7338
 eigenvalue spectrum of G is  4.8788  0.2755  0.0470


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0759
    FEWALD:  cpu time      0.0127: real time      0.0127
    ORTHCH:  cpu time      0.7348: real time      0.7387
    POTLOK:  cpu time      2.9373: real time      2.9495
    EDDIAG:  cpu time     83.6370: real time     84.1489
    CHARGE:  cpu time      0.2587: real time      0.2599
 writing wavefunctions
     LOOP+:  cpu time   2030.4961: real time   2048.3828


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      4.6446: real time      4.6667
    SETDIJ:  cpu time      3.1685: real time      3.1837
    TRIAL :  cpu time     97.2931: real time     97.8865
    CORREC:  cpu time     86.8167: real time     87.2866
    CHARGE:  cpu time      0.2570: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    192.1951: real time    193.2972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3561037E-02  (-0.3054363E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855117 magnetization       3.5728240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.48721054
  -exchange      EXHF   =      4799.98336250
  -V(xc)+E(xc)   XCENC  =      1967.01212737
  PAW double counting   =    318910.20153172  -318032.68777924
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19468028
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18789975 eV

  energy without entropy =    -2095.15969027  energy(sigma->0) =    -2095.17379501
  exchange ACFDT corr.  =        -0.62137893  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2432
    SETDIJ:  cpu time      2.6852: real time      2.6959
    TRIAL :  cpu time     85.7302: real time     86.1881
    CORREC:  cpu time     86.6850: real time     87.1088
    CHARGE:  cpu time      0.2604: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.6136: real time    176.5104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3070490E-02  (-0.6018913E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856464 magnetization       3.5728312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.44745690
  -exchange      EXHF   =      4799.98139802
  -V(xc)+E(xc)   XCENC  =      1967.01114072
  PAW double counting   =    318906.61152288  -318029.09659077
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23573291
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19097024 eV

  energy without entropy =    -2095.16276076  energy(sigma->0) =    -2095.17686550
  exchange ACFDT corr.  =        -0.62154334  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2425
    SETDIJ:  cpu time      2.6904: real time      2.7012
    TRIAL :  cpu time     85.5791: real time     86.0407
    CORREC:  cpu time     88.2919: real time     88.7595
    CHARGE:  cpu time      0.2596: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    177.0632: real time    178.0127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6024290E-03  (-0.9053390E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856493 magnetization       3.5728169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.47098518
  -exchange      EXHF   =      4799.98271844
  -V(xc)+E(xc)   XCENC  =      1967.01184637
  PAW double counting   =    318907.96205583  -318030.44837854
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21357830
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19157267 eV

  energy without entropy =    -2095.16336319  energy(sigma->0) =    -2095.17746793
  exchange ACFDT corr.  =        -0.62151520  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2434
    SETDIJ:  cpu time      2.6947: real time      2.7056
    TRIAL :  cpu time     85.8854: real time     86.3377
    CORREC:  cpu time     87.1031: real time     87.5554
    CHARGE:  cpu time      0.2556: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    176.1869: real time    177.1067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9044289E-04  (-0.2204830E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856358 magnetization       3.5728266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.47383616
  -exchange      EXHF   =      4799.98296859
  -V(xc)+E(xc)   XCENC  =      1967.01196223
  PAW double counting   =    318908.32626519  -318030.81219021
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21158146
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19166311 eV

  energy without entropy =    -2095.16345363  energy(sigma->0) =    -2095.17755837
  exchange ACFDT corr.  =        -0.62151259  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2431
    SETDIJ:  cpu time      2.6883: real time      2.6992
    TRIAL :  cpu time     85.7332: real time     86.1929
    CORREC:  cpu time     86.9111: real time     87.3765
    CHARGE:  cpu time      0.2592: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.8458: real time    176.7862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2200913E-04  (-0.5500879E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856359 magnetization       3.5728341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.47199557
  -exchange      EXHF   =      4799.98280658
  -V(xc)+E(xc)   XCENC  =      1967.01188404
  PAW double counting   =    318908.07416372  -318030.56014381
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21314878
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19168512 eV

  energy without entropy =    -2095.16347564  energy(sigma->0) =    -2095.17758038
  exchange ACFDT corr.  =        -0.62152302  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2416: real time      0.2431
    SETDIJ:  cpu time      2.6909: real time      2.7018
    TRIAL :  cpu time     86.1975: real time     86.6548
    CORREC:  cpu time     91.2992: real time     92.8947
    CHARGE:  cpu time      0.2567: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    180.6868: real time    182.7647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5453484E-05  (-0.1848685E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856361 magnetization       3.5728346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.47108812
  -exchange      EXHF   =      4799.98276096
  -V(xc)+E(xc)   XCENC  =      1967.01186089
  PAW double counting   =    318907.73607277  -318030.22215743
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21388835
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19169057 eV

  energy without entropy =    -2095.16348109  energy(sigma->0) =    -2095.17758583
  exchange ACFDT corr.  =        -0.62152996  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6903: real time      2.7011
    TRIAL :  cpu time     85.8618: real time     86.3362
    CORREC:  cpu time     86.8597: real time     87.3392
    CHARGE:  cpu time      0.2575: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.9138: real time    176.8934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1827231E-05  (-0.7376841E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856355 magnetization       3.5728330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.47174658
  -exchange      EXHF   =      4799.98284360
  -V(xc)+E(xc)   XCENC  =      1967.01189720
  PAW double counting   =    318907.54733564  -318030.03340218
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21336879
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19169240 eV

  energy without entropy =    -2095.16348292  energy(sigma->0) =    -2095.17758766
  exchange ACFDT corr.  =        -0.62153483  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2456
    SETDIJ:  cpu time      2.7002: real time      2.7111
    TRIAL :  cpu time     85.6394: real time     86.1061
    CORREC:  cpu time     86.8320: real time     87.2987
    EDDIAG:  cpu time     83.0166: real time     83.4526
    CHARGE:  cpu time      0.2902: real time      0.2917
    --------------------------------------------
      LOOP:  cpu time    258.7234: real time    260.1181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7309882E-06  (-0.3792285E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856346 magnetization       3.5728327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.76476091
  -Hartree energ DENC   =    -27113.47227777
  -exchange      EXHF   =      4799.98286481
  -V(xc)+E(xc)   XCENC  =      1967.01191841
  PAW double counting   =    318907.53895714  -318030.02500222
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21292721
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19169313 eV

  energy without entropy =    -2095.16348365  energy(sigma->0) =    -2095.17758839
  exchange ACFDT corr.  =        -0.62153933  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9183


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2712       2  -5.0975       3  -5.2808       4  -5.1678       5  -5.1284
       6  -5.1743       7  -5.1366       8  -5.2728       9  -5.2538      10  -5.1528
      11  -5.1705      12  -5.0951      13  -5.1941      14  -5.2113      15  -5.1125
      16  -5.2700      17 -70.7237      18 -70.7501      19 -70.6989      20 -70.7312
      21 -71.2032      22 -70.6943      23 -70.7085      24 -70.7346      25 -70.6911
      26 -70.8876      27 -70.7363      28 -70.7021      29 -70.7399      30 -70.7798
      31 -71.0764      32 -81.9806      33 -82.0300      34 -82.0844      35 -82.0973
      36 -82.0056      37 -81.9659      38 -82.0285      39 -82.0202      40 -82.0976
      41 -82.0817      42 -81.9725      43 -81.9497      44 -82.0682      45 -82.1533
      46 -81.9901      47 -81.9818      48 -82.0586      49 -82.1352      50 -81.9655
      51 -81.9916      52 -82.1405      53 -81.9941      54 -81.9563      55 -81.9616
      56 -81.9809      57 -81.9797      58 -82.0898      59 -82.0128      60 -81.9996
      61 -81.9862      62 -82.0434      63 -82.1266      64 -82.0210      65 -81.6578
      66 -81.6292      67 -81.6199      68 -81.6581      69 -81.8212      70 -81.6071
      71 -81.6218      72 -81.6294      73 -81.5767      74 -82.0610      75 -81.6558
      76 -81.6167      77 -81.6245      78 -81.6641      79 -82.2819      80 -63.4569
      81 -63.6283      82 -63.3774      83 -63.3913      84 -63.8190      85 -63.5176
      86 -63.4339      87 -63.3816      88 -63.3952      89 -63.4484      90 -63.4781
      91 -63.6027      92 -63.4230      93 -63.3774      94 -63.4985      95 -63.4281
      96 -64.5103      97 -64.3297      98 -64.2397      99 -64.2364     100 -64.3110
     101 -64.3601     102 -64.2154     103 -64.2346     104 -64.2431     105 -64.2095
     106 -64.5615     107 -64.2712     108 -64.2400     109 -64.2470     110 -64.2932
     111 -64.6616     112 -63.3817     113 -63.8677     114 -63.2975     115 -63.3444
     116 -63.7203     117 -63.3451     118 -63.2946     119 -63.2963     120 -63.3048
     121 -63.3315     122 -63.3771     123 -63.4121     124 -63.3504     125 -63.3077
     126 -63.4832     127 -63.4064     128 -64.3892     129 -64.2005     130 -64.1216
     131 -64.1478     132 -64.1593     133 -64.2389     134 -64.1231     135 -64.1080
     136 -64.1122     137 -64.0811     138 -64.4334     139 -64.1872     140 -64.1263
     141 -64.1177     142 -64.2071     143 -64.5678     144 -64.2967     145 -63.1034
     146 -63.1147     147 -63.0814     148 -63.1137     149 -63.4509     150 -63.0621
     151 -63.0939     152 -63.1056     153 -63.0447     154 -63.4055     155 -63.1055
     156 -63.0772     157 -63.1017     158 -63.1279     159 -64.0998     160 -64.1817
     161 -64.2626     162 -64.1768     163 -64.1784     164 -64.2228     165 -64.1455
     166 -64.1390     167 -64.1536     168 -64.2010     169 -64.1728     170 -64.1644
     171 -64.1266     172 -64.2153     173 -64.2190     174 -64.1562     175 -64.1996
     176 -63.1007     177 -63.0359     178 -64.3599     179 -63.1241     180 -63.0602
     181 -63.0764     182 -63.1171     183 -64.5867     184 -63.3978     185 -63.1077
     186 -63.0884     187 -63.0564     188 -63.1158     189 -63.3505     190 -63.0499
     191 -63.0977     192 -64.2416     193 -64.2123     194 -64.3089     195 -64.2911
     196 -64.2167     197 -64.2148     198 -64.2622     199 -64.3086     200 -64.3021
     201 -64.3765     202 -64.1904     203 -64.2013     204 -64.3721     205 -64.2812
     206 -64.1930     207 -64.2088     208 -42.7044



 E-fermi :  -1.2555     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2341894657

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8165      1.00000
      2     -23.7523      1.00000
      3     -23.7169      1.00000
      4     -23.6953      1.00000
      5     -23.5938      1.00000
      6     -23.5853      1.00000
      7     -23.5543      1.00000
      8     -23.5497      1.00000
      9     -23.4669      1.00000
     10     -23.3757      1.00000
     11     -23.3372      1.00000
     12     -23.2864      1.00000
     13     -23.2720      1.00000
     14     -23.2543      1.00000
     15     -23.2454      1.00000
     16     -23.2245      1.00000
     17     -23.0493      1.00000
     18     -23.0287      1.00000
     19     -23.0133      1.00000
     20     -22.9964      1.00000
     21     -22.9903      1.00000
     22     -22.9825      1.00000
     23     -22.9630      1.00000
     24     -22.9570      1.00000
     25     -22.9519      1.00000
     26     -22.9448      1.00000
     27     -22.9300      1.00000
     28     -22.9260      1.00000
     29     -22.7018      1.00000
     30     -22.6205      1.00000
     31     -22.5769      1.00000
     32     -22.5481      1.00000
     33     -22.4488      1.00000
     34     -22.3995      1.00000
     35     -22.3693      1.00000
     36     -22.3445      1.00000
     37     -22.3386      1.00000
     38     -22.3372      1.00000
     39     -22.3158      1.00000
     40     -22.3102      1.00000
     41     -22.2976      1.00000
     42     -22.2885      1.00000
     43     -22.2739      1.00000
     44     -22.2598      1.00000
     45     -22.1393      1.00000
     46     -21.9746      1.00000
     47     -21.9391      1.00000
     48     -21.9056      1.00000
     49     -21.8623      1.00000
     50     -21.8554      1.00000
     51     -21.8539      1.00000
     52     -21.8312      1.00000
     53     -21.8214      1.00000
     54     -21.8175      1.00000
     55     -21.8156      1.00000
     56     -21.8140      1.00000
     57     -21.8081      1.00000
     58     -21.7987      1.00000
     59     -21.7958      1.00000
     60     -21.7900      1.00000
     61     -21.7866      1.00000
     62     -21.7770      1.00000
     63     -21.7618      1.00000
     64     -21.7550      1.00000
     65     -21.7476      1.00000
     66     -21.7435      1.00000
     67     -21.7359      1.00000
     68     -21.5989      1.00000
     69     -21.5813      1.00000
     70     -21.5189      1.00000
     71     -21.4941      1.00000
     72     -21.4800      1.00000
     73     -21.4484      1.00000
     74     -21.4359      1.00000
     75     -21.4115      1.00000
     76     -21.4024      1.00000
     77     -21.3832      1.00000
     78     -21.3723      1.00000
     79     -21.3633      1.00000
     80     -21.3557      1.00000
     81     -21.3241      1.00000
     82     -21.3179      1.00000
     83     -21.2867      1.00000
     84     -21.2853      1.00000
     85     -21.2788      1.00000
     86     -21.2649      1.00000
     87     -21.2363      1.00000
     88     -21.1531      1.00000
     89     -21.1437      1.00000
     90     -21.0870      1.00000
     91     -21.0804      1.00000
     92     -21.0694      1.00000
     93     -21.0483      1.00000
     94     -21.0460      1.00000
     95     -21.0288      1.00000
     96     -21.0113      1.00000
     97     -21.0006      1.00000
     98     -20.9872      1.00000
     99     -20.9817      1.00000
    100     -20.9742      1.00000
    101     -20.9702      1.00000
    102     -20.9616      1.00000
    103     -20.9544      1.00000
    104     -20.9529      1.00000
    105     -20.9315      1.00000
    106     -20.9149      1.00000
    107     -20.9126      1.00000
    108     -20.9051      1.00000
    109     -20.8949      1.00000
    110     -20.8854      1.00000
    111     -20.8789      1.00000
    112     -20.8769      1.00000
    113     -20.8717      1.00000
    114     -20.8692      1.00000
    115     -20.8336      1.00000
    116     -20.8209      1.00000
    117     -20.7321      1.00000
    118     -20.7269      1.00000
    119     -20.6958      1.00000
    120     -20.6846      1.00000
    121     -20.6540      1.00000
    122     -20.6474      1.00000
    123     -20.5433      1.00000
    124     -20.5423      1.00000
    125     -20.5213      1.00000
    126     -20.5133      1.00000
    127     -20.4817      1.00000
    128     -20.4732      1.00000
    129     -13.5582      1.00000
    130     -13.5549      1.00000
    131     -13.5495      1.00000
    132     -13.5418      1.00000
    133     -13.5312      1.00000
    134     -13.5308      1.00000
    135     -13.5229      1.00000
    136     -13.5193      1.00000
    137     -13.5125      1.00000
    138     -13.5009      1.00000
    139     -13.4978      1.00000
    140     -13.4926      1.00000
    141     -13.4869      1.00000
    142     -13.4841      1.00000
    143     -13.4767      1.00000
    144     -13.4753      1.00000
    145     -13.4655      1.00000
    146     -13.4579      1.00000
    147     -13.4555      1.00000
    148     -13.4540      1.00000
    149     -13.4491      1.00000
    150     -13.4484      1.00000
    151     -13.4351      1.00000
    152     -13.4294      1.00000
    153     -13.4252      1.00000
    154     -13.4247      1.00000
    155     -13.4204      1.00000
    156     -13.4177      1.00000
    157     -13.4080      1.00000
    158     -13.4062      1.00000
    159     -13.3950      1.00000
    160     -13.3931      1.00000
    161     -13.3899      1.00000
    162     -13.3854      1.00000
    163     -13.3832      1.00000
    164     -13.3786      1.00000
    165     -13.3746      1.00000
    166     -13.3739      1.00000
    167     -13.3715      1.00000
    168     -13.3692      1.00000
    169     -13.3557      1.00000
    170     -13.3520      1.00000
    171     -13.3488      1.00000
    172     -13.3373      1.00000
    173     -13.3328      1.00000
    174     -13.3185      1.00000
    175     -13.3034      1.00000
    176     -13.2992      1.00000
    177     -11.5759      1.00000
    178     -11.4697      1.00000
    179     -11.3956      1.00000
    180     -11.3697      1.00000
    181     -10.9638      1.00000
    182     -10.9547      1.00000
    183     -10.8619      1.00000
    184     -10.8383      1.00000
    185     -10.8209      1.00000
    186     -10.8039      1.00000
    187     -10.7505      1.00000
    188     -10.7177      1.00000
    189     -10.6778      1.00000
    190     -10.6045      1.00000
    191     -10.5690      1.00000
    192     -10.5215      1.00000
    193     -10.2149      1.00000
    194     -10.1576      1.00000
    195     -10.1253      1.00000
    196     -10.0993      1.00000
    197     -10.0405      1.00000
    198     -10.0016      1.00000
    199      -9.9665      1.00000
    200      -9.9630      1.00000
    201      -9.9322      1.00000
    202      -9.8325      1.00000
    203      -9.8042      1.00000
    204      -9.7729      1.00000
    205      -9.5462      1.00000
    206      -9.4766      1.00000
    207      -9.3133      1.00000
    208      -9.2650      1.00000
    209      -9.0648      1.00000
    210      -9.0402      1.00000
    211      -9.0240      1.00000
    212      -8.9335      1.00000
    213      -8.8912      1.00000
    214      -8.8443      1.00000
    215      -8.8346      1.00000
    216      -8.8077      1.00000
    217      -8.8066      1.00000
    218      -8.7813      1.00000
    219      -8.7597      1.00000
    220      -8.7441      1.00000
    221      -8.6406      1.00000
    222      -8.5754      1.00000
    223      -8.4734      1.00000
    224      -8.4028      1.00000
    225      -8.3553      1.00000
    226      -8.1991      1.00000
    227      -8.1868      1.00000
    228      -8.1435      1.00000
    229      -8.0595      1.00000
    230      -8.0369      1.00000
    231      -7.9920      1.00000
    232      -7.9832      1.00000
    233      -7.9715      1.00000
    234      -7.9468      1.00000
    235      -7.9119      1.00000
    236      -7.9001      1.00000
    237      -7.8892      1.00000
    238      -7.8615      1.00000
    239      -7.8387      1.00000
    240      -7.8202      1.00000
    241      -7.8052      1.00000
    242      -7.7852      1.00000
    243      -7.7721      1.00000
    244      -7.7163      1.00000
    245      -7.7135      1.00000
    246      -7.6907      1.00000
    247      -7.6641      1.00000
    248      -7.6382      1.00000
    249      -7.5910      1.00000
    250      -7.5542      1.00000
    251      -7.5385      1.00000
    252      -7.5258      1.00000
    253      -7.5156      1.00000
    254      -7.4694      1.00000
    255      -7.4465      1.00000
    256      -7.4038      1.00000
    257      -7.3980      1.00000
    258      -7.3921      1.00000
    259      -7.3419      1.00000
    260      -7.3325      1.00000
    261      -7.2828      1.00000
    262      -7.2011      1.00000
    263      -6.8888      1.00000
    264      -6.8552      1.00000
    265      -6.8345      1.00000
    266      -6.8005      1.00000
    267      -6.7748      1.00000
    268      -6.7702      1.00000
    269      -6.7433      1.00000
    270      -6.7359      1.00000
    271      -6.7011      1.00000
    272      -6.6949      1.00000
    273      -6.6767      1.00000
    274      -6.6541      1.00000
    275      -6.6403      1.00000
    276      -6.5979      1.00000
    277      -6.5952      1.00000
    278      -6.5678      1.00000
    279      -6.5495      1.00000
    280      -6.5434      1.00000
    281      -6.5166      1.00000
    282      -6.4840      1.00000
    283      -6.4648      1.00000
    284      -6.4305      1.00000
    285      -6.4114      1.00000
    286      -6.3983      1.00000
    287      -6.3869      1.00000
    288      -6.3697      1.00000
    289      -6.3595      1.00000
    290      -6.3139      1.00000
    291      -6.2885      1.00000
    292      -6.2830      1.00000
    293      -6.2481      1.00000
    294      -6.2222      1.00000
    295      -6.2046      1.00000
    296      -6.1852      1.00000
    297      -6.1808      1.00000
    298      -6.1683      1.00000
    299      -6.1415      1.00000
    300      -6.1265      1.00000
    301      -6.1101      1.00000
    302      -6.0709      1.00000
    303      -6.0692      1.00000
    304      -6.0487      1.00000
    305      -6.0299      1.00000
    306      -6.0140      1.00000
    307      -5.9937      1.00000
    308      -5.9594      1.00000
    309      -5.9134      1.00000
    310      -5.8681      1.00000
    311      -5.8339      1.00000
    312      -5.7927      1.00000
    313      -5.7660      1.00000
    314      -5.7422      1.00000
    315      -5.7290      1.00000
    316      -5.7030      1.00000
    317      -5.6784      1.00000
    318      -5.5734      1.00000
    319      -5.5530      1.00000
    320      -5.5182      1.00000
    321      -5.5091      1.00000
    322      -5.4264      1.00000
    323      -5.4019      1.00000
    324      -5.3932      1.00000
    325      -5.3646      1.00000
    326      -5.3459      1.00000
    327      -5.3384      1.00000
    328      -5.2958      1.00000
    329      -5.2878      1.00000
    330      -5.2723      1.00000
    331      -5.2394      1.00000
    332      -5.2041      1.00000
    333      -5.1986      1.00000
    334      -5.1646      1.00000
    335      -5.1569      1.00000
    336      -5.1119      1.00000
    337      -5.1061      1.00000
    338      -5.0789      1.00000
    339      -5.0672      1.00000
    340      -5.0422      1.00000
    341      -4.9931      1.00000
    342      -4.9800      1.00000
    343      -4.9694      1.00000
    344      -4.9531      1.00000
    345      -4.9397      1.00000
    346      -4.9263      1.00000
    347      -4.9111      1.00000
    348      -4.9040      1.00000
    349      -4.9003      1.00000
    350      -4.8691      1.00000
    351      -4.8526      1.00000
    352      -4.8344      1.00000
    353      -4.8205      1.00000
    354      -4.8119      1.00000
    355      -4.8059      1.00000
    356      -4.7829      1.00000
    357      -4.7815      1.00000
    358      -4.7593      1.00000
    359      -4.7447      1.00000
    360      -4.7257      1.00000
    361      -4.7028      1.00000
    362      -4.6891      1.00000
    363      -4.6826      1.00000
    364      -4.6729      1.00000
    365      -4.6622      1.00000
    366      -4.6559      1.00000
    367      -4.6452      1.00000
    368      -4.6114      1.00000
    369      -4.5950      1.00000
    370      -4.5792      1.00000
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    731      11.8064      0.00000
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    768      12.3620      0.00000
 Fermi energy:        -1.2555499117

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7818      1.00000
      2     -23.7490      1.00000
      3     -23.7184      1.00000
      4     -23.6899      1.00000
      5     -23.5874      1.00000
      6     -23.5836      1.00000
      7     -23.5541      1.00000
      8     -23.5456      1.00000
      9     -23.4157      1.00000
     10     -23.3840      1.00000
     11     -23.3420      1.00000
     12     -23.2834      1.00000
     13     -23.2652      1.00000
     14     -23.2504      1.00000
     15     -23.2418      1.00000
     16     -23.2206      1.00000
     17     -23.0403      1.00000
     18     -23.0215      1.00000
     19     -23.0062      1.00000
     20     -22.9990      1.00000
     21     -22.9924      1.00000
     22     -22.9779      1.00000
     23     -22.9591      1.00000
     24     -22.9544      1.00000
     25     -22.9492      1.00000
     26     -22.9413      1.00000
     27     -22.9270      1.00000
     28     -22.9208      1.00000
     29     -22.6375      1.00000
     30     -22.6155      1.00000
     31     -22.5774      1.00000
     32     -22.5428      1.00000
     33     -22.4315      1.00000
     34     -22.3835      1.00000
     35     -22.3604      1.00000
     36     -22.3414      1.00000
     37     -22.3333      1.00000
     38     -22.3324      1.00000
     39     -22.3118      1.00000
     40     -22.3083      1.00000
     41     -22.2996      1.00000
     42     -22.2865      1.00000
     43     -22.2735      1.00000
     44     -22.2511      1.00000
     45     -21.9658      1.00000
     46     -21.9463      1.00000
     47     -21.9118      1.00000
     48     -21.8633      1.00000
     49     -21.8612      1.00000
     50     -21.8494      1.00000
     51     -21.8382      1.00000
     52     -21.8214      1.00000
     53     -21.8185      1.00000
     54     -21.8162      1.00000
     55     -21.8136      1.00000
     56     -21.8090      1.00000
     57     -21.7983      1.00000
     58     -21.7958      1.00000
     59     -21.7897      1.00000
     60     -21.7865      1.00000
     61     -21.7764      1.00000
     62     -21.7583      1.00000
     63     -21.7475      1.00000
     64     -21.7434      1.00000
     65     -21.7365      1.00000
     66     -21.7355      1.00000
     67     -21.6086      1.00000
     68     -21.5742      1.00000
     69     -21.5392      1.00000
     70     -21.4895      1.00000
     71     -21.4681      1.00000
     72     -21.4456      1.00000
     73     -21.4244      1.00000
     74     -21.4121      1.00000
     75     -21.3813      1.00000
     76     -21.3700      1.00000
     77     -21.3646      1.00000
     78     -21.3253      1.00000
     79     -21.3230      1.00000
     80     -21.2866      1.00000
     81     -21.2839      1.00000
     82     -21.2728      1.00000
     83     -21.2476      1.00000
     84     -21.2248      1.00000
     85     -21.1669      1.00000
     86     -21.1631      1.00000
     87     -21.1420      1.00000
     88     -21.1243      1.00000
     89     -21.0966      1.00000
     90     -21.0774      1.00000
     91     -21.0676      1.00000
     92     -21.0626      1.00000
     93     -21.0449      1.00000
     94     -21.0429      1.00000
     95     -21.0102      1.00000
     96     -21.0006      1.00000
     97     -20.9969      1.00000
     98     -20.9816      1.00000
     99     -20.9755      1.00000
    100     -20.9726      1.00000
    101     -20.9698      1.00000
    102     -20.9605      1.00000
    103     -20.9525      1.00000
    104     -20.9451      1.00000
    105     -20.9159      1.00000
    106     -20.9146      1.00000
    107     -20.9123      1.00000
    108     -20.8971      1.00000
    109     -20.8931      1.00000
    110     -20.8821      1.00000
    111     -20.8775      1.00000
    112     -20.8716      1.00000
    113     -20.8691      1.00000
    114     -20.8334      1.00000
    115     -20.8314      1.00000
    116     -20.8208      1.00000
    117     -20.7317      1.00000
    118     -20.7269      1.00000
    119     -20.6949      1.00000
    120     -20.6847      1.00000
    121     -20.6539      1.00000
    122     -20.6474      1.00000
    123     -20.5430      1.00000
    124     -20.5422      1.00000
    125     -20.5204      1.00000
    126     -20.5134      1.00000
    127     -20.4817      1.00000
    128     -20.4732      1.00000
    129     -13.5586      1.00000
    130     -13.5550      1.00000
    131     -13.5495      1.00000
    132     -13.5418      1.00000
    133     -13.5313      1.00000
    134     -13.5308      1.00000
    135     -13.5230      1.00000
    136     -13.5193      1.00000
    137     -13.5125      1.00000
    138     -13.5009      1.00000
    139     -13.4980      1.00000
    140     -13.4923      1.00000
    141     -13.4870      1.00000
    142     -13.4844      1.00000
    143     -13.4767      1.00000
    144     -13.4755      1.00000
    145     -13.4649      1.00000
    146     -13.4580      1.00000
    147     -13.4556      1.00000
    148     -13.4539      1.00000
    149     -13.4491      1.00000
    150     -13.4484      1.00000
    151     -13.4351      1.00000
    152     -13.4294      1.00000
    153     -13.4252      1.00000
    154     -13.4247      1.00000
    155     -13.4200      1.00000
    156     -13.4176      1.00000
    157     -13.4080      1.00000
    158     -13.4062      1.00000
    159     -13.3950      1.00000
    160     -13.3931      1.00000
    161     -13.3898      1.00000
    162     -13.3852      1.00000
    163     -13.3832      1.00000
    164     -13.3786      1.00000
    165     -13.3746      1.00000
    166     -13.3738      1.00000
    167     -13.3715      1.00000
    168     -13.3692      1.00000
    169     -13.3557      1.00000
    170     -13.3519      1.00000
    171     -13.3488      1.00000
    172     -13.3373      1.00000
    173     -13.3328      1.00000
    174     -13.3185      1.00000
    175     -13.3033      1.00000
    176     -13.2992      1.00000
    177     -11.5692      1.00000
    178     -11.4571      1.00000
    179     -11.3790      1.00000
    180     -11.3417      1.00000
    181     -10.9573      1.00000
    182     -10.9412      1.00000
    183     -10.8290      1.00000
    184     -10.8165      1.00000
    185     -10.8093      1.00000
    186     -10.7721      1.00000
    187     -10.7128      1.00000
    188     -10.6989      1.00000
    189     -10.6563      1.00000
    190     -10.5915      1.00000
    191     -10.5490      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.293  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.428  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.050  -0.147  -0.767  -0.056   0.135  -0.027   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.050   2.584  -0.011  -0.056  -0.607   0.007  -0.073   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.767  -0.056   0.135   0.789   0.063  -0.122   0.031   0.001  -0.010   0.006  -0.025   0.004  -0.007
 -0.056  -0.607   0.007   0.063   0.642  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.027  -0.073   0.043   0.031   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.957
--------------------------------------------------
tot        238.817 628.523   6.281 873.621



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.3797: real time    156.3262
    FORNL :  cpu time      0.6622: real time      0.6664
    STRESS:  cpu time      2.0882: real time      2.1007
    FORCOR:  cpu time      0.2140: real time      0.2151
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.58271-13340.20075-14528.64297   331.34218  -223.06028   894.50015
  Hartree  8697.74013  9746.17845  8669.55350   208.00255  -170.44523   710.45249
  E(xc)   -3261.09386 -3257.02202 -3259.95529    -0.99658    -0.05740     0.28569
  Local  -10023.53995-12225.97470 -9960.80826  -534.59613   398.10900 -1601.33500
  n-local  -530.33965  -581.78323  -550.34209    13.06116     0.04968    -3.29038
  augment   651.95670   657.58779   653.56349    -3.82509     0.21613    -0.83965
  Kinetic 19621.56671 19629.87738 19621.23806   -10.59596     7.45397    -1.48809
  Fock    -3082.96553 -3078.52578 -3082.25924     0.35434    -1.32821     0.93346
  -------------------------------------------------------------------------------------
  Total     -49.03779   -52.64248   -40.43242     2.74647    10.93766    -0.78133
  in kB     -25.92338   -27.82896   -21.37422     1.45189     5.78209    -0.41304
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.348E+01 -.104E+02 0.314E+02   -.385E+01 0.107E+02 -.308E+02   0.278E+00 -.211E+00 -.438E+00
   0.227E+01 -.581E+01 0.206E+02   -.263E+01 0.556E+01 -.200E+02   0.261E+00 0.185E+00 -.372E+00
   0.546E-01 0.765E+01 0.279E+02   -.300E-02 -.843E+01 -.275E+02   -.252E-01 0.563E+00 -.279E+00
   -.310E+01 -.109E+02 0.312E+02   0.263E+01 0.105E+02 -.306E+02   0.337E+00 0.328E+00 -.398E+00
   0.423E+01 -.685E+01 0.315E+02   -.451E+01 0.663E+01 -.309E+02   0.208E+00 0.164E+00 -.455E+00
   0.527E+01 0.331E+01 0.238E+02   -.556E+01 -.326E+01 -.232E+02   0.222E+00 -.272E-01 -.392E+00
   0.152E+01 -.568E+01 0.286E+02   -.203E+01 0.529E+01 -.281E+02   0.365E+00 0.283E+00 -.386E+00
   0.177E+02 -.165E+02 0.264E+02   -.176E+02 0.157E+02 -.259E+02   -.101E+00 0.569E+00 -.345E+00
   0.174E+00 0.188E+01 -.191E+02   0.669E-01 -.156E+01 0.188E+02   -.178E+00 -.236E+00 0.255E+00
   -.966E+00 0.873E+01 -.275E+02   0.123E+01 -.842E+01 0.270E+02   -.192E+00 -.233E+00 0.340E+00
   -.288E+01 0.676E+01 -.285E+02   0.318E+01 -.672E+01 0.278E+02   -.220E+00 -.375E-01 0.511E+00
   -.366E+01 0.476E+01 -.258E+02   0.398E+01 -.451E+01 0.252E+02   -.234E+00 -.184E+00 0.405E+00
   -.694E+01 0.261E+01 -.224E+02   0.732E+01 -.225E+01 0.219E+02   -.276E+00 -.261E+00 0.342E+00
   -.150E+02 0.156E+02 -.480E+02   0.152E+02 -.152E+02 0.476E+02   -.164E+00 -.331E+00 0.268E+00
   -.416E+01 0.741E+01 -.266E+02   0.450E+01 -.715E+01 0.260E+02   -.253E+00 -.191E+00 0.412E+00
   -.277E+01 -.116E+02 -.335E+02   0.316E+01 0.113E+02 0.328E+02   -.289E+00 0.219E+00 0.523E+00
   -.134E+02 -.489E+01 -.566E+01   0.126E+02 0.454E+01 0.481E+01   0.886E+00 0.388E+00 0.893E+00
   -.112E+02 -.782E+01 -.684E+01   0.104E+02 0.713E+01 0.599E+01   0.765E+00 0.752E+00 0.889E+00
   -.122E+02 -.720E+01 -.600E+01   0.115E+02 0.646E+01 0.522E+01   0.794E+00 0.803E+00 0.809E+00
   -.113E+02 -.755E+01 -.461E+01   0.108E+02 0.692E+01 0.393E+01   0.548E+00 0.687E+00 0.701E+00
   -.119E+02 -.572E+01 -.636E+01   0.118E+02 0.617E+01 0.608E+01   0.404E-01 -.452E+00 0.289E+00
   -.122E+02 -.611E+01 -.519E+01   0.114E+02 0.547E+01 0.440E+01   0.786E+00 0.689E+00 0.821E+00
   -.114E+02 -.677E+01 -.574E+01   0.106E+02 0.613E+01 0.503E+01   0.803E+00 0.690E+00 0.739E+00
   0.127E+02 0.818E+01 0.646E+01   -.119E+02 -.752E+01 -.565E+01   -.795E+00 -.721E+00 -.845E+00
   0.128E+02 0.542E+01 0.560E+01   -.121E+02 -.481E+01 -.482E+01   -.805E+00 -.660E+00 -.807E+00
   0.147E+02 0.722E+01 0.905E+01   -.141E+02 -.652E+01 -.873E+01   -.564E+00 -.765E+00 -.333E+00
   0.130E+02 0.864E+01 0.565E+01   -.123E+02 -.797E+01 -.478E+01   -.773E+00 -.726E+00 -.910E+00
   0.116E+02 0.702E+01 0.495E+01   -.107E+02 -.633E+01 -.420E+01   -.849E+00 -.752E+00 -.771E+00
   0.960E+01 0.238E+01 0.269E+01   -.883E+01 -.175E+01 -.186E+01   -.811E+00 -.683E+00 -.862E+00
   0.116E+02 0.694E+01 0.718E+01   -.108E+02 -.627E+01 -.636E+01   -.883E+00 -.729E+00 -.855E+00
   0.124E+02 0.118E+02 0.148E+01   -.117E+02 -.103E+02 -.157E+01   -.760E+00 -.163E+01 0.107E+00
   -.188E+02 -.127E+02 -.175E+02   0.210E+02 0.131E+02 0.170E+02   -.214E+01 -.402E+00 0.482E+00
   -.155E+02 -.170E+02 -.213E+02   0.176E+02 0.175E+02 0.207E+02   -.211E+01 -.564E+00 0.631E+00
   -.226E+02 -.117E+02 -.122E+02   0.250E+02 0.115E+02 0.115E+02   -.235E+01 0.137E+00 0.724E+00
   -.191E+02 -.585E+01 -.225E+02   0.210E+02 0.585E+01 0.221E+02   -.185E+01 0.969E-05 0.439E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.213E+01 -.499E+00 0.706E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.165E+02   -.218E+01 -.398E+00 0.444E+00
   -.169E+02 -.119E+02 -.155E+02   0.190E+02 0.122E+02 0.151E+02   -.208E+01 -.267E+00 0.402E+00
   -.186E+02 -.105E+02 -.191E+02   0.209E+02 0.106E+02 0.185E+02   -.228E+01 -.147E+00 0.603E+00
   0.281E+02 0.115E+02 0.181E+02   -.309E+02 -.114E+02 -.175E+02   0.280E+01 -.355E-02 -.606E+00
   0.212E+02 0.117E+02 0.182E+02   -.229E+02 -.118E+02 -.177E+02   0.164E+01 0.113E+00 -.471E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.436E+00 -.585E+00
   0.187E+02 0.122E+02 0.178E+02   -.207E+02 -.126E+02 -.174E+02   0.203E+01 0.391E+00 -.431E+00
   -.137E+00 0.100E+02 0.190E+02   -.150E+01 -.104E+02 -.183E+02   0.162E+01 0.406E+00 -.741E+00
   0.185E+02 0.118E+02 0.180E+02   -.212E+02 -.116E+02 -.171E+02   0.263E+01 -.212E+00 -.929E+00
   0.178E+02 0.102E+02 0.178E+02   -.199E+02 -.105E+02 -.172E+02   0.202E+01 0.317E+00 -.617E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.163E+02   0.219E+01 0.562E+00 -.650E+00
   -.699E+01 0.587E+01 -.234E+02   0.949E+01 -.542E+01 0.205E+02   -.247E+01 -.444E+00 0.286E+01
   0.578E+01 0.529E+01 -.385E+02   -.373E+01 -.538E+01 0.367E+02   -.204E+01 0.843E-01 0.177E+01
   -.965E+01 0.123E+02 -.226E+02   0.120E+02 -.122E+02 0.199E+02   -.228E+01 -.860E-01 0.263E+01
   -.918E+01 0.863E+01 -.269E+02   0.114E+02 -.867E+01 0.243E+02   -.222E+01 0.376E-01 0.261E+01
   -.964E+01 0.664E+01 -.250E+02   0.113E+02 -.651E+01 0.231E+02   -.167E+01 -.133E+00 0.189E+01
   -.128E+02 0.757E+01 -.286E+02   0.149E+02 -.731E+01 0.257E+02   -.210E+01 -.252E+00 0.288E+01
   -.654E+01 0.102E+02 -.254E+02   0.893E+01 -.101E+02 0.227E+02   -.236E+01 -.103E+00 0.268E+01
   -.760E+01 0.952E+01 -.252E+02   0.996E+01 -.939E+01 0.226E+02   -.232E+01 -.153E+00 0.257E+01
   0.129E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.234E+02   0.240E+01 0.520E-01 -.258E+01
   0.911E+01 -.901E+01 0.235E+02   -.114E+02 0.900E+01 -.210E+02   0.230E+01 0.100E-01 -.247E+01
   0.985E+01 -.372E+01 0.255E+02   -.123E+02 0.296E+01 -.224E+02   0.246E+01 0.764E+00 -.301E+01
   0.608E+01 -.927E+01 0.270E+02   -.851E+01 0.892E+01 -.247E+02   0.240E+01 0.348E+00 -.224E+01
   0.200E+01 -.165E+02 0.247E+02   -.429E+01 0.164E+02 -.222E+02   0.227E+01 0.654E-01 -.253E+01
   0.703E+01 -.872E+01 0.232E+02   -.942E+01 0.877E+01 -.204E+02   0.235E+01 -.435E-01 -.272E+01
   0.655E+01 -.657E+01 0.248E+02   -.854E+01 0.634E+01 -.225E+02   0.195E+01 0.227E+00 -.231E+01
   0.779E+01 -.104E+02 0.280E+02   -.101E+02 0.956E+01 -.246E+02   0.223E+01 0.848E+00 -.334E+01
   0.193E+01 -.246E+02 0.560E+01   -.522E+01 0.231E+02 -.554E+01   0.323E+01 0.151E+01 -.615E-01
   0.489E+00 -.997E+01 -.158E+02   -.395E+01 0.803E+01 0.181E+02   0.341E+01 0.191E+01 -.224E+01
   0.931E+00 -.136E+02 -.112E+02   -.414E+01 0.117E+02 0.130E+02   0.316E+01 0.184E+01 -.180E+01
   0.125E+01 -.180E+02 -.131E+02   -.460E+01 0.160E+02 0.150E+02   0.330E+01 0.199E+01 -.193E+01
   0.340E+00 -.186E+02 -.116E+02   -.356E+01 0.165E+02 0.137E+02   0.317E+01 0.202E+01 -.198E+01
   0.144E+00 -.157E+02 -.147E+02   -.308E+01 0.140E+02 0.162E+02   0.289E+01 0.172E+01 -.146E+01
   0.368E+00 -.149E+02 -.112E+02   -.377E+01 0.130E+02 0.133E+02   0.334E+01 0.189E+01 -.204E+01
   0.115E+01 -.176E+02 -.121E+02   -.431E+01 0.157E+02 0.141E+02   0.311E+01 0.185E+01 -.191E+01
   0.104E+01 0.148E+02 0.140E+02   0.211E+01 -.129E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.106E+01 0.162E+02 0.112E+02   0.429E+01 -.142E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.137E+02 0.277E+02 0.211E+02   -.123E+02 -.265E+02 -.238E+02   -.142E+01 -.121E+01 0.269E+01
   -.823E+00 0.156E+02 0.128E+02   0.414E+01 -.139E+02 -.148E+02   -.327E+01 -.173E+01 0.203E+01
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 -----------------------------------------------------------------------------------------------
   0.135E+00 -.169E+01 0.156E+01   0.107E-12 -.504E-12 0.345E-12   0.354E+00 0.101E+01 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60090      2.72282      4.97673         0.003635      0.018140     -0.006650
      1.60917     -1.00049     11.88457        -0.002747     -0.000536      0.002688
      1.85635     10.11339      4.95420         0.015699     -0.009393      0.000364
     -0.22298      6.48561     11.87387        -0.016543     -0.008037      0.001829
     10.92744      2.64911      4.98931         0.000434     -0.000518      0.002722
      8.95069     -0.96476     11.85237         0.003342      0.011800     -0.006728
      9.10102     10.12922      4.99048        -0.010169     -0.007165      0.002458
      7.20277      6.46415     11.84099         0.021222     -0.012137      0.003008
     -0.06635      1.22824      1.91928        -0.002742     -0.004175      0.008262
     -2.03762     -2.43422      8.79695         0.000114      0.002128     -0.000088
     -1.86956      8.70572      1.87701         0.001677     -0.004004      0.001002
     -3.84808      5.08542      8.77802         0.002854     -0.001379     -0.005575
      7.27277      1.22749      1.91950         0.003603      0.000669      0.002170
      5.29584     -2.40744      8.81920         0.001731      0.001144      0.006892
      5.46973      8.73378      1.89168         0.001168     -0.001336     -0.002141
      3.48245      5.02399      8.76676         0.003626     -0.014904      0.001644
      1.85240     -5.25360     12.34285        -0.001376     -0.003503      0.003767
      2.03417      5.94996      5.47034        -0.000273      0.002496      0.000367
      0.05573      2.29423     12.33850         0.000788      0.000438     -0.000760
     11.18754     -1.59435      5.45769        -0.001029      0.002638     -0.001977
      9.20407     -5.19883     12.34832        -0.001534      0.000452     -0.001153
      9.36251      5.93548      5.46129         0.001043      0.001169     -0.000518
      7.38045      2.28258     12.34199        -0.000789     -0.000396      0.001389
     -0.29726      5.45101      1.41743         0.000930     -0.000859     -0.002132
     -2.27938      1.81258      8.29903         0.001340     -0.000637      0.000545
     -2.12609     12.95755      1.38708        -0.002488     -0.001581     -0.000898
     -4.09186      9.30089      8.30044         0.000793      0.002262     -0.001626
      7.02066      5.44417      1.42752         0.000750      0.000104     -0.000100
      5.04320      1.78405      8.30264         0.000926     -0.001373     -0.004412
      5.22537     12.96461      1.41875        -0.002328      0.001382     -0.000383
      3.23912      9.36053      8.26709         0.003351      0.003310      0.001058
      3.82972      5.40117      1.17140         0.003419     -0.000685     -0.000716
      1.84178      1.76403      8.06183        -0.004970     -0.000122      0.001108
      2.02991     12.89988      1.17071         0.005761     -0.001916     -0.001389
      0.03106      9.28723      8.03929         0.002944      0.001789      0.005319
     11.15912      5.39682      1.16951        -0.003013     -0.002867     -0.000270
      9.18538      1.74734      8.06232         0.008340     -0.001669     -0.004379
      9.34545     12.91570      1.16312        -0.010116      0.001856     -0.000035
      7.36838      9.24436      8.05975        -0.003298      0.001227     -0.001774
     -0.28724     -1.50788      5.71820        -0.005237      0.005196      0.002786
     -2.26880     -5.16985     12.56617         0.002351     -0.003691      0.001259
     -2.09510      5.98908      5.70415         0.001263      0.005236      0.003018
     -4.07440      2.33726     12.58276         0.011834     -0.004095      0.001631
      7.11598     -1.53048      5.71472        -0.000092     -0.002167     -0.001409
      5.03205     -5.17116     12.60248        -0.004715      0.001646      0.003179
      5.22859      5.98510      5.71280         0.002288     -0.001916     -0.002886
      3.24886      2.33978     12.58239        -0.002249      0.001366     -0.000141
      3.77196      2.42997      1.05672        -0.002016     -0.006259      0.002428
      1.74588     -1.22256      8.03013        -0.004252     -0.003017      0.000402
      1.97548      9.92523      1.07356         0.002889      0.000615     -0.001025
     -0.01727      6.29896      7.95652         0.001797     -0.000208      0.001765
     11.09642      2.40102      1.08233        -0.003918     -0.002137      0.001120
      9.17034     -1.23106      7.96658         0.007273     -0.003455     -0.007158
      9.30256      9.92693      1.07440        -0.009837     -0.003004      0.005111
      7.31459      6.26841      7.95588         0.002188     -0.013198     -0.005752
     -0.23093      1.46960      5.80847        -0.015219      0.003427      0.015067
     -2.22348     -2.18832     12.67799         0.003577      0.001613      0.000946
     -2.05004      8.96756      5.80479         0.002919      0.014872      0.007715
     -4.02364      5.31458     12.67767         0.006507     -0.002704     -0.004369
      7.08994      1.45143      5.81541         0.012883      0.001266     -0.003376
      5.09882     -2.19368     12.69110        -0.002194      0.001179      0.000077
      5.29478      8.96888      5.79822        -0.009122     -0.000952      0.003541
      3.29247      5.31714     12.68294        -0.009758      0.012052      0.006864
      3.62120     -0.19508      2.67163        -0.001344     -0.000400      0.004208
      1.63219     -3.85302      9.63562         0.000919     -0.001146      0.005595
      1.83257      7.31843      2.74330         0.003566     -0.002169     -0.001115
     -0.15134      3.69266      9.62360        -0.005410     -0.005494     -0.001943
     10.95643     -0.20607      2.74601        -0.004343      0.000877     -0.000760
      8.98299     -3.84264      9.60595         0.001366      0.007181     -0.002040
      9.15693      7.31527      2.74335        -0.005930     -0.004516     -0.008291
      7.17390      3.65767      9.62511         0.000222     -0.005877     -0.003332
     -0.09178      4.07433      4.13656        -0.000299      0.002929      0.001178
     -2.07532      0.42335     11.01210         0.000868     -0.000485     -0.000977
     -1.95478     11.56576      4.10667         0.004557      0.002132      0.006897
     -3.87927      7.92492     11.01267         0.002610     -0.001797     -0.001095
      7.22683      4.06254      4.14478        -0.002602     -0.001322     -0.003655
      5.24736      0.41350     11.02129        -0.002798     -0.001020     -0.002653
      5.48165     11.57348      4.12492        -0.004892      0.001922     -0.003389
      3.40213      7.93193     11.02847        -0.005635      0.000311      0.003587
     -1.79932     -1.97693      5.84244         0.001297      0.000080     -0.003356
     -3.79751     -5.62081     12.70104         0.002405      0.002095     -0.001892
     -3.62020      5.54629      5.84218         0.000844      0.005697     -0.001531
     -5.60107      1.89640     12.71977        -0.009970     -0.000822     -0.001691
      5.59870     -2.02283      5.87333         0.000083      0.005503      0.005338
      3.51796     -5.63812     12.73315        -0.001609      0.001376      0.003407
      3.69993      5.54749      5.85414        -0.001726      0.000762     -0.001663
      1.72282      1.90030     12.71930         0.002269      0.000105     -0.000479
      5.35601      5.84038      1.03655        -0.001851     -0.003045      0.002361
      3.37523      2.17831      7.92503         0.004022      0.001173     -0.001777
      3.55356     13.34657      1.04546        -0.006966      0.000182      0.001622
      1.56733      9.70889      7.91073         0.000381      0.001872      0.007709
     12.68499      5.83985      1.03347         0.003857      0.003143     -0.001335
     10.70495      2.20703      7.91214        -0.001944      0.000679      0.002152
     10.86847     13.36640      1.01118         0.006280     -0.002150     -0.004559
      8.89151      9.69150      7.92613         0.000584      0.000079     -0.001658
      3.88862      1.36644      2.28644        -0.005869     -0.002589      0.005525
      1.83599     -2.26275      9.26438        -0.002546     -0.001095      0.001471
      2.09989      8.88353      2.31350         0.001741     -0.002930     -0.000793
      0.10227      5.26473      9.20472         0.001734     -0.000842     -0.001802
     11.22387      1.36188      2.31948         0.000861      0.003113     -0.002378
      9.28185     -2.28421      9.20110         0.005536      0.000858      0.003138
      9.42003      8.88224      2.31314         0.001561      0.003248     -0.004009
      7.44072      5.22152      9.19160        -0.000377      0.001125     -0.000707
     -0.34727      2.50704      4.56536        -0.001249      0.006162     -0.003849
     -2.34189     -1.14267     11.44176         0.002440     -0.003987      0.002247
     -2.18851     10.01593      4.56008         0.004905      0.002050     -0.000132
     -4.16000      6.36462     11.44725         0.000862     -0.004312     -0.002388
      6.96514      2.49612      4.57798         0.001714     -0.000006     -0.001556
      4.97406     -1.15070     11.45299        -0.001039      0.003786     -0.000811
      5.18793     10.01464      4.56022        -0.000360     -0.001938     -0.001372
      3.18003      6.37479     11.43854        -0.003747      0.001016     -0.003421
      5.03509      2.33488      0.10802        -0.007092     -0.006586      0.006310
      3.05217     -1.33889      7.11613        -0.002275     -0.007831      0.001197
      3.23504      9.86113      0.11191         0.000715     -0.000012     -0.002526
      1.25094      6.22369      7.00355         0.002657      0.002478      0.000142
     12.34648      2.28707      0.10009         0.000384     -0.002411     -0.004976
     10.41858     -1.32842      6.99591        -0.007147      0.006300      0.005644
     10.56408      9.84494      0.11608         0.008183     -0.000696     -0.007468
      8.56965      6.20034      6.98957        -0.000732      0.000094      0.001188
     -1.48902      1.54640      6.76949         0.007121      0.001037     -0.006099
     -3.48371     -2.11899     13.64102        -0.001772     -0.003420     -0.001333
     -3.30628      9.04808      6.76592         0.004054      0.005026     -0.000791
     -5.28841      5.38493     13.63394        -0.003223     -0.000961     -0.000398
      5.82062      1.51112      6.76688        -0.003010     -0.001486      0.001545
      3.84570     -2.12516     13.65875        -0.001671      0.002599      0.000893
      4.02631      9.06407      6.75274         0.002048     -0.000068     -0.000295
      2.03034      5.41516     13.63388         0.001284     -0.003799     -0.004346
      4.85583     -1.08441      2.12055        -0.004831     -0.000392      0.000932
      2.87851     -4.67345      8.97111        -0.000708     -0.003584      0.005009
      3.05828      6.44515      2.12022        -0.000305     -0.001765      0.005483
      1.08657      2.83986      8.98805         0.006324     -0.004089     -0.000869
     12.18307     -1.07382      2.11508         0.004502     -0.003717     -0.003200
     10.19295     -4.74767      9.00901         0.001217      0.001454     -0.002551
     10.38380      6.43910      2.11817         0.002506     -0.001160     -0.001558
      8.40364      2.78111      9.01405        -0.003649      0.006847      0.006544
     -1.32342      4.94185      4.75741         0.004395      0.001370     -0.005342
     -3.30698      1.28904     11.63573        -0.002748     -0.001150      0.001776
     -3.09771     12.48949      4.77188         0.003084      0.003036     -0.003616
     -5.10192      8.81410     11.62583        -0.003096     -0.001673      0.003776
      5.99444      4.93024      4.76944        -0.001236     -0.000109     -0.000523
      4.02196      1.29454     11.63537         0.002026      0.002279     -0.004680
      4.28032     12.47605      4.75470        -0.003993     -0.002592      0.004335
      2.20845      8.81297     11.65090        -0.004185     -0.000476      0.002789
      3.68844     -0.20621      4.29664        -0.005185     -0.002159     -0.000434
      1.73660     -3.92547     11.22735        -0.005117     -0.000230      0.001753
      1.91989      7.27876      4.34293        -0.000862      0.000261      0.000121
     -0.06109      3.63309     11.22112         0.000506     -0.001267      0.003110
     11.04464     -0.25948      4.34239        -0.000343     -0.000470      0.001561
      9.03404     -3.90846     11.20795        -0.000776      0.002004     -0.000379
      9.24527      7.27032      4.34134         0.000632      0.000170      0.003147
      7.25151      3.61881     11.22437        -0.000682      0.000292      0.000373
     -0.17419      4.11586      2.53723        -0.000166     -0.000655     -0.001814
     -2.15705      0.47468      9.41416        -0.000131     -0.002429      0.002630
     -2.02230     11.62988      2.51864        -0.003046     -0.000376     -0.005875
     -3.95908      7.96525      9.41526        -0.001810      0.001661     -0.002031
      7.13538      4.10731      2.54640         0.002184     -0.000691      0.002240
      5.16596      0.45093      9.42188         0.000773      0.000305     -0.002291
      5.38070     11.62557      2.52865        -0.003013      0.001143      0.002981
      3.39972      8.03460      9.42998         0.004018      0.007927      0.003429
      3.66930      3.89058      1.75667        -0.000297     -0.005043      0.004975
      1.65372      0.26442      8.67000         0.001845     -0.001532     -0.004650
      1.85996     11.39819      1.76311        -0.001146     -0.001389     -0.000880
     -0.13294      7.78126      8.62699         0.001943     -0.000586      0.002621
     11.01457      3.87984      1.74372         0.003644      0.004802     -0.001270
      9.06086      0.23662      8.65269         0.000488      0.004182      0.000955
      9.19863     11.40721      1.74578        -0.001186     -0.001269     -0.001903
      7.20221      7.73864      8.64864        -0.000734      0.006520      0.000254
     -0.12184     -0.00640      5.12679        -0.000711     -0.001253     -0.001719
     -2.12265     -3.66062     11.98527         0.004561     -0.003141     -0.000820
     -1.93422      7.50053      5.11940         0.003199      0.000283     -0.001862
     -3.90829      3.84483     11.99590         0.000011     -0.001079     -0.001474
      7.20557     -0.02161      5.12601         0.005189     -0.000633     -0.001124
      5.20182     -3.67196     12.00887        -0.001698      0.003273      0.000477
      5.38828      7.49290      5.12582         0.000635     -0.000559     -0.000079
      3.40343      3.85220     11.99444        -0.000716     -0.003598     -0.003683
      1.31253      4.54332      4.73286        -0.000031      0.001604     -0.000942
     -0.66950      0.88840     11.60526         0.000753     -0.000208      0.000778
     -0.49651     11.99464      4.68025         0.000356      0.005337     -0.007577
     -2.47045      8.37480     11.61157        -0.002486     -0.003724     -0.001032
      8.63561      4.52846      4.72888         0.006226      0.004057      0.001777
      6.65754      0.87376     11.60816         0.000602      0.002726     -0.001623
      6.89398     12.02060      4.71625        -0.000011      0.001904      0.001725
      4.84007      8.41233     11.59290        -0.001736      0.002104      0.004552
      2.21108     -0.67544      2.12427        -0.007257     -0.003477     -0.001802
      0.23511     -4.33215      9.03727        -0.004429     -0.000392      0.001317
      0.42296      6.85654      2.15628         0.001061     -0.003435     -0.002692
     -1.55445      3.21995      9.03206         0.002793      0.000318      0.002268
      9.54758     -0.66300      2.15278         0.001413      0.000184     -0.000381
      7.56699     -4.28365      9.01300         0.002905      0.009933     -0.004126
      7.74719      6.85069      2.15916         0.004076      0.001827      0.001917
      5.76719      3.19341      9.03102         0.001603     -0.002347     -0.002295
      1.17124      1.76872      6.57752         0.002729      0.003527     -0.000779
     -0.82429     -1.88696     13.45057        -0.001079     -0.004278      0.004401
     -0.64817      9.31002      6.55683         0.001774      0.001514      0.001508
     -2.62958      5.63332     13.45468        -0.003238     -0.002424     -0.002812
      8.48542      1.75551      6.59026        -0.002935      0.002577     -0.000905
      6.50463     -1.89023     13.44982         0.001895      0.000919     -0.000312
      6.68497      9.27193      6.58185         0.001172      0.002457      0.003030
      4.68876      5.64815     13.44234        -0.005244      0.001675     -0.001350
      2.37384      2.11339      0.29142        -0.002499     -0.001297     -0.003032
      0.39082     -1.53408      7.19775        -0.001009     -0.000638     -0.000321
      0.57602      9.61748      0.30550        -0.006633     -0.003144     -0.005970
     -1.40854      5.97639      7.18166         0.001446      0.003286     -0.002476
      9.69834      2.09327      0.31319        -0.001011      0.002172      0.003513
      7.77560     -1.54104      7.19652         0.001528      0.000846      0.001125
      7.90293      9.62600      0.30194         0.003232      0.000145     -0.000948
      5.91085      5.96302      7.19217         0.002138      0.000756     -0.000517
      3.85273     -1.58039      5.49153         0.000851     -0.000500      0.000937
 -----------------------------------------------------------------------------------
    total drift:                               -0.003824     -0.046755      0.004123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19169313 eV

  energy  without entropy=    -2095.16348365  energy(sigma->0) =    -2095.17758839

 d Force = 0.2291094E-03[ 0.177E-03, 0.282E-03]  d Energy = 0.2318642E-03-0.275E-05
 d Force = 0.1340608E-01[ 0.129E-01, 0.139E-01]  d Ewald  = 0.1340461E-01 0.147E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9377: real time      2.9505


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.460E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0668
 eigenvalue spectrum of G is  2.9501  0.2340  0.0163


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0252
    FEWALD:  cpu time      0.0127: real time      0.0131
    ORTHCH:  cpu time      0.7359: real time      0.7398
    POTLOK:  cpu time      2.9345: real time      2.9476
    EDDIAG:  cpu time     83.5571: real time     84.0098
    CHARGE:  cpu time      0.2541: real time      0.2554
 writing wavefunctions
     LOOP+:  cpu time   1783.4048: real time   1800.8226


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      4.3727: real time      4.3963
    SETDIJ:  cpu time      3.1882: real time      3.2046
    TRIAL :  cpu time    104.1176: real time    104.7053
    CORREC:  cpu time     86.5935: real time     87.0660
    CHARGE:  cpu time      0.2614: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    198.5474: real time    199.6495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5100088E-03  (-0.3842961E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9854968 magnetization       3.5728763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.80479334
  -Hartree energ DENC   =    -27113.44566771
  -exchange      EXHF   =      4799.98209971
  -V(xc)+E(xc)   XCENC  =      1967.01150105
  PAW double counting   =    318908.42055336  -318030.90545157
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19893352
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19118239 eV

  energy without entropy =    -2095.16297291  energy(sigma->0) =    -2095.17707765
  exchange ACFDT corr.  =        -0.62147443  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2478
    SETDIJ:  cpu time      2.6960: real time      2.7065
    TRIAL :  cpu time     85.4949: real time     85.9682
    CORREC:  cpu time     86.5225: real time     87.0550
    CHARGE:  cpu time      0.2623: real time      0.2636
    --------------------------------------------
      LOOP:  cpu time    175.2339: real time    176.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3851633E-03  (-0.6828318E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855619 magnetization       3.5728669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.80479334
  -Hartree energ DENC   =    -27113.40611007
  -exchange      EXHF   =      4799.97962727
  -V(xc)+E(xc)   XCENC  =      1967.01036850
  PAW double counting   =    318906.00425038  -318028.48988956
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23453036
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19156756 eV

  energy without entropy =    -2095.16335808  energy(sigma->0) =    -2095.17746282
  exchange ACFDT corr.  =        -0.62143631  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2480
    SETDIJ:  cpu time      2.6963: real time      2.7074
    TRIAL :  cpu time     85.2222: real time     85.7488
    CORREC:  cpu time     86.8917: real time     87.4147
    CHARGE:  cpu time      0.2622: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time    175.3310: real time    176.3963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6832524E-04  (-0.1219631E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855702 magnetization       3.5728683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.80479334
  -Hartree energ DENC   =    -27113.42952038
  -exchange      EXHF   =      4799.98196169
  -V(xc)+E(xc)   XCENC  =      1967.01149628
  PAW double counting   =    318907.68465367  -318030.16983668
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21510673
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19163588 eV

  energy without entropy =    -2095.16342640  energy(sigma->0) =    -2095.17753114
  exchange ACFDT corr.  =        -0.62145451  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2463: real time      0.2475
    SETDIJ:  cpu time      2.6941: real time      2.7061
    TRIAL :  cpu time     85.2728: real time     85.7749
    CORREC:  cpu time     86.7397: real time     87.2214
    CHARGE:  cpu time      0.2631: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    175.2169: real time    176.2222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217075E-04  (-0.2910488E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855554 magnetization       3.5728625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.80479334
  -Hartree energ DENC   =    -27113.42493574
  -exchange      EXHF   =      4799.98144459
  -V(xc)+E(xc)   XCENC  =      1967.01128524
  PAW double counting   =    318908.19778715  -318030.68338440
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21856117
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19164805 eV

  energy without entropy =    -2095.16343857  energy(sigma->0) =    -2095.17754331
  exchange ACFDT corr.  =        -0.62146011  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2465: real time      0.2479
    SETDIJ:  cpu time      2.6903: real time      2.7012
    TRIAL :  cpu time     85.2222: real time     85.6948
    CORREC:  cpu time     86.7231: real time     87.2012
    CHARGE:  cpu time      0.2588: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.1419: real time    176.1188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2907437E-05  (-0.8563029E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855525 magnetization       3.5728567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.80479334
  -Hartree energ DENC   =    -27113.42405745
  -exchange      EXHF   =      4799.98121305
  -V(xc)+E(xc)   XCENC  =      1967.01118621
  PAW double counting   =    318907.83496545  -318030.32055965
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21911484
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19165096 eV

  energy without entropy =    -2095.16344148  energy(sigma->0) =    -2095.17754622
  exchange ACFDT corr.  =        -0.62146171  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2465: real time      0.2480
    SETDIJ:  cpu time      2.6974: real time      2.7088
    TRIAL :  cpu time     85.2545: real time     85.7372
    CORREC:  cpu time     86.6237: real time     87.0832
    EDDIAG:  cpu time     83.2462: real time     83.6892
    CHARGE:  cpu time      0.3117: real time      0.3133
    --------------------------------------------
      LOOP:  cpu time    258.3915: real time    259.7933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8566030E-06  (-0.3034133E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855582 magnetization       3.5728560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.80479334
  -Hartree energ DENC   =    -27113.42593664
  -exchange      EXHF   =      4799.98131993
  -V(xc)+E(xc)   XCENC  =      1967.01122988
  PAW double counting   =    318907.34748595  -318029.83298889
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21745759
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19165182 eV

  energy without entropy =    -2095.16344234  energy(sigma->0) =    -2095.17754708
  exchange ACFDT corr.  =        -0.62146362  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9397


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2710       2  -5.0983       3  -5.2815       4  -5.1687       5  -5.1292
       6  -5.1733       7  -5.1364       8  -5.2713       9  -5.2530      10  -5.1531
      11  -5.1689      12  -5.0949      13  -5.1952      14  -5.2117      15  -5.1134
      16  -5.2695      17 -70.7246      18 -70.7497      19 -70.6998      20 -70.7325
      21 -71.2027      22 -70.6933      23 -70.7044      24 -70.7331      25 -70.6934
      26 -70.8845      27 -70.7355      28 -70.7036      29 -70.7386      30 -70.7821
      31 -71.0776      32 -81.9815      33 -82.0296      34 -82.0852      35 -82.0981
      36 -82.0050      37 -81.9670      38 -82.0285      39 -82.0184      40 -82.0975
      41 -82.0808      42 -81.9713      43 -81.9490      44 -82.0687      45 -82.1544
      46 -81.9902      47 -81.9811      48 -82.0585      49 -82.1352      50 -81.9671
      51 -81.9915      52 -82.1415      53 -81.9946      54 -81.9556      55 -81.9607
      56 -81.9811      57 -81.9800      58 -82.0893      59 -82.0116      60 -82.0001
      61 -81.9869      62 -82.0436      63 -82.1269      64 -82.0205      65 -81.6583
      66 -81.6289      67 -81.6212      68 -81.6601      69 -81.8207      70 -81.6076
      71 -81.6199      72 -81.6280      73 -81.5781      74 -82.0606      75 -81.6552
      76 -81.6175      77 -81.6235      78 -81.6650      79 -82.2823      80 -63.4575
      81 -63.6275      82 -63.3766      83 -63.3878      84 -63.8196      85 -63.5188
      86 -63.4335      87 -63.3820      88 -63.3966      89 -63.4472      90 -63.4800
      91 -63.6038      92 -63.4213      93 -63.3790      94 -63.4964      95 -63.4267
      96 -64.5103      97 -64.3301      98 -64.2402      99 -64.2366     100 -64.3126
     101 -64.3603     102 -64.2157     103 -64.2334     104 -64.2419     105 -64.2103
     106 -64.5617     107 -64.2703     108 -64.2408     109 -64.2472     110 -64.2933
     111 -64.6622     112 -63.3818     113 -63.8679     114 -63.2991     115 -63.3442
     116 -63.7203     117 -63.3465     118 -63.2913     119 -63.2958     120 -63.3077
     121 -63.3307     122 -63.3773     123 -63.4094     124 -63.3493     125 -63.3087
     126 -63.4850     127 -63.4084     128 -64.3885     129 -64.2013     130 -64.1219
     131 -64.1487     132 -64.1603     133 -64.2380     134 -64.1229     135 -64.1071
     136 -64.1110     137 -64.0821     138 -64.4332     139 -64.1863     140 -64.1273
     141 -64.1166     142 -64.2083     143 -64.5685     144 -64.2972     145 -63.1041
     146 -63.1145     147 -63.0823     148 -63.1152     149 -63.4503     150 -63.0615
     151 -63.0910     152 -63.1041     153 -63.0462     154 -63.4033     155 -63.1048
     156 -63.0785     157 -63.1009     158 -63.1295     159 -64.0997     160 -64.1813
     161 -64.2627     162 -64.1783     163 -64.1787     164 -64.2233     165 -64.1457
     166 -64.1387     167 -64.1516     168 -64.2005     169 -64.1721     170 -64.1619
     171 -64.1257     172 -64.2155     173 -64.2199     174 -64.1562     175 -64.1980
     176 -63.1000     177 -63.0372     178 -64.3599     179 -63.1243     180 -63.0599
     181 -63.0742     182 -63.1176     183 -64.5870     184 -63.3962     185 -63.1074
     186 -63.0874     187 -63.0582     188 -63.1179     189 -63.3506     190 -63.0512
     191 -63.0964     192 -64.2414     193 -64.2137     194 -64.3097     195 -64.2913
     196 -64.2183     197 -64.2145     198 -64.2613     199 -64.3089     200 -64.3021
     201 -64.3766     202 -64.1911     203 -64.2009     204 -64.3734     205 -64.2817
     206 -64.1930     207 -64.2085     208 -42.7051



 E-fermi :  -1.2559     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2349228416

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8170      1.00000
      2     -23.7523      1.00000
      3     -23.7169      1.00000
      4     -23.6954      1.00000
      5     -23.5940      1.00000
      6     -23.5851      1.00000
      7     -23.5544      1.00000
      8     -23.5496      1.00000
      9     -23.4671      1.00000
     10     -23.3757      1.00000
     11     -23.3373      1.00000
     12     -23.2866      1.00000
     13     -23.2719      1.00000
     14     -23.2546      1.00000
     15     -23.2454      1.00000
     16     -23.2245      1.00000
     17     -23.0494      1.00000
     18     -23.0287      1.00000
     19     -23.0135      1.00000
     20     -22.9966      1.00000
     21     -22.9902      1.00000
     22     -22.9826      1.00000
     23     -22.9627      1.00000
     24     -22.9573      1.00000
     25     -22.9518      1.00000
     26     -22.9450      1.00000
     27     -22.9298      1.00000
     28     -22.9258      1.00000
     29     -22.7020      1.00000
     30     -22.6203      1.00000
     31     -22.5769      1.00000
     32     -22.5480      1.00000
     33     -22.4489      1.00000
     34     -22.3995      1.00000
     35     -22.3695      1.00000
     36     -22.3444      1.00000
     37     -22.3384      1.00000
     38     -22.3371      1.00000
     39     -22.3158      1.00000
     40     -22.3104      1.00000
     41     -22.2974      1.00000
     42     -22.2887      1.00000
     43     -22.2743      1.00000
     44     -22.2598      1.00000
     45     -22.1395      1.00000
     46     -21.9751      1.00000
     47     -21.9393      1.00000
     48     -21.9053      1.00000
     49     -21.8621      1.00000
     50     -21.8553      1.00000
     51     -21.8544      1.00000
     52     -21.8313      1.00000
     53     -21.8211      1.00000
     54     -21.8177      1.00000
     55     -21.8155      1.00000
     56     -21.8143      1.00000
     57     -21.8080      1.00000
     58     -21.7992      1.00000
     59     -21.7960      1.00000
     60     -21.7890      1.00000
     61     -21.7869      1.00000
     62     -21.7766      1.00000
     63     -21.7616      1.00000
     64     -21.7546      1.00000
     65     -21.7477      1.00000
     66     -21.7434      1.00000
     67     -21.7368      1.00000
     68     -21.5989      1.00000
     69     -21.5811      1.00000
     70     -21.5187      1.00000
     71     -21.4945      1.00000
     72     -21.4798      1.00000
     73     -21.4487      1.00000
     74     -21.4358      1.00000
     75     -21.4111      1.00000
     76     -21.4026      1.00000
     77     -21.3838      1.00000
     78     -21.3725      1.00000
     79     -21.3635      1.00000
     80     -21.3558      1.00000
     81     -21.3235      1.00000
     82     -21.3180      1.00000
     83     -21.2871      1.00000
     84     -21.2854      1.00000
     85     -21.2784      1.00000
     86     -21.2648      1.00000
     87     -21.2361      1.00000
     88     -21.1537      1.00000
     89     -21.1434      1.00000
     90     -21.0872      1.00000
     91     -21.0798      1.00000
     92     -21.0686      1.00000
     93     -21.0485      1.00000
     94     -21.0448      1.00000
     95     -21.0295      1.00000
     96     -21.0116      1.00000
     97     -21.0003      1.00000
     98     -20.9872      1.00000
     99     -20.9817      1.00000
    100     -20.9745      1.00000
    101     -20.9701      1.00000
    102     -20.9610      1.00000
    103     -20.9540      1.00000
    104     -20.9521      1.00000
    105     -20.9320      1.00000
    106     -20.9142      1.00000
    107     -20.9125      1.00000
    108     -20.9050      1.00000
    109     -20.8949      1.00000
    110     -20.8859      1.00000
    111     -20.8790      1.00000
    112     -20.8769      1.00000
    113     -20.8709      1.00000
    114     -20.8697      1.00000
    115     -20.8333      1.00000
    116     -20.8206      1.00000
    117     -20.7332      1.00000
    118     -20.7271      1.00000
    119     -20.6950      1.00000
    120     -20.6827      1.00000
    121     -20.6543      1.00000
    122     -20.6488      1.00000
    123     -20.5448      1.00000
    124     -20.5423      1.00000
    125     -20.5204      1.00000
    126     -20.5115      1.00000
    127     -20.4821      1.00000
    128     -20.4746      1.00000
    129     -13.5590      1.00000
    130     -13.5538      1.00000
    131     -13.5488      1.00000
    132     -13.5413      1.00000
    133     -13.5319      1.00000
    134     -13.5301      1.00000
    135     -13.5225      1.00000
    136     -13.5180      1.00000
    137     -13.5121      1.00000
    138     -13.5001      1.00000
    139     -13.4984      1.00000
    140     -13.4931      1.00000
    141     -13.4857      1.00000
    142     -13.4835      1.00000
    143     -13.4776      1.00000
    144     -13.4751      1.00000
    145     -13.4659      1.00000
    146     -13.4571      1.00000
    147     -13.4564      1.00000
    148     -13.4528      1.00000
    149     -13.4501      1.00000
    150     -13.4471      1.00000
    151     -13.4353      1.00000
    152     -13.4282      1.00000
    153     -13.4257      1.00000
    154     -13.4250      1.00000
    155     -13.4206      1.00000
    156     -13.4166      1.00000
    157     -13.4082      1.00000
    158     -13.4069      1.00000
    159     -13.3961      1.00000
    160     -13.3936      1.00000
    161     -13.3900      1.00000
    162     -13.3843      1.00000
    163     -13.3839      1.00000
    164     -13.3793      1.00000
    165     -13.3747      1.00000
    166     -13.3725      1.00000
    167     -13.3722      1.00000
    168     -13.3700      1.00000
    169     -13.3559      1.00000
    170     -13.3527      1.00000
    171     -13.3487      1.00000
    172     -13.3372      1.00000
    173     -13.3335      1.00000
    174     -13.3194      1.00000
    175     -13.3042      1.00000
    176     -13.2991      1.00000
    177     -11.5760      1.00000
    178     -11.4696      1.00000
    179     -11.3957      1.00000
    180     -11.3698      1.00000
    181     -10.9638      1.00000
    182     -10.9547      1.00000
    183     -10.8617      1.00000
    184     -10.8384      1.00000
    185     -10.8211      1.00000
    186     -10.8041      1.00000
    187     -10.7504      1.00000
    188     -10.7179      1.00000
    189     -10.6777      1.00000
    190     -10.6045      1.00000
    191     -10.5691      1.00000
    192     -10.5216      1.00000
    193     -10.2148      1.00000
    194     -10.1578      1.00000
    195     -10.1254      1.00000
    196     -10.0993      1.00000
    197     -10.0407      1.00000
    198     -10.0017      1.00000
    199      -9.9666      1.00000
    200      -9.9629      1.00000
    201      -9.9321      1.00000
    202      -9.8328      1.00000
    203      -9.8041      1.00000
    204      -9.7729      1.00000
    205      -9.5466      1.00000
    206      -9.4768      1.00000
    207      -9.3137      1.00000
    208      -9.2650      1.00000
    209      -9.0652      1.00000
    210      -9.0406      1.00000
    211      -9.0244      1.00000
    212      -8.9338      1.00000
    213      -8.8913      1.00000
    214      -8.8442      1.00000
    215      -8.8347      1.00000
    216      -8.8077      1.00000
    217      -8.8064      1.00000
    218      -8.7814      1.00000
    219      -8.7600      1.00000
    220      -8.7443      1.00000
    221      -8.6407      1.00000
    222      -8.5754      1.00000
    223      -8.4734      1.00000
    224      -8.4023      1.00000
    225      -8.3554      1.00000
    226      -8.1991      1.00000
    227      -8.1866      1.00000
    228      -8.1439      1.00000
    229      -8.0597      1.00000
    230      -8.0373      1.00000
    231      -7.9919      1.00000
    232      -7.9833      1.00000
    233      -7.9716      1.00000
    234      -7.9469      1.00000
    235      -7.9119      1.00000
    236      -7.9002      1.00000
    237      -7.8893      1.00000
    238      -7.8615      1.00000
    239      -7.8384      1.00000
    240      -7.8200      1.00000
    241      -7.8051      1.00000
    242      -7.7853      1.00000
    243      -7.7724      1.00000
    244      -7.7163      1.00000
    245      -7.7134      1.00000
    246      -7.6905      1.00000
    247      -7.6640      1.00000
    248      -7.6381      1.00000
    249      -7.5906      1.00000
    250      -7.5542      1.00000
    251      -7.5385      1.00000
    252      -7.5258      1.00000
    253      -7.5158      1.00000
    254      -7.4693      1.00000
    255      -7.4464      1.00000
    256      -7.4039      1.00000
    257      -7.3977      1.00000
    258      -7.3920      1.00000
    259      -7.3417      1.00000
    260      -7.3325      1.00000
    261      -7.2829      1.00000
    262      -7.2012      1.00000
    263      -6.8887      1.00000
    264      -6.8543      1.00000
    265      -6.8349      1.00000
    266      -6.8010      1.00000
    267      -6.7747      1.00000
    268      -6.7704      1.00000
    269      -6.7430      1.00000
    270      -6.7365      1.00000
    271      -6.7015      1.00000
    272      -6.6948      1.00000
    273      -6.6764      1.00000
    274      -6.6536      1.00000
    275      -6.6404      1.00000
    276      -6.5978      1.00000
    277      -6.5953      1.00000
    278      -6.5676      1.00000
    279      -6.5501      1.00000
    280      -6.5437      1.00000
    281      -6.5157      1.00000
    282      -6.4837      1.00000
    283      -6.4647      1.00000
    284      -6.4302      1.00000
    285      -6.4110      1.00000
    286      -6.3983      1.00000
    287      -6.3870      1.00000
    288      -6.3695      1.00000
    289      -6.3595      1.00000
    290      -6.3143      1.00000
    291      -6.2885      1.00000
    292      -6.2830      1.00000
    293      -6.2481      1.00000
    294      -6.2220      1.00000
    295      -6.2048      1.00000
    296      -6.1852      1.00000
    297      -6.1806      1.00000
    298      -6.1682      1.00000
    299      -6.1415      1.00000
    300      -6.1266      1.00000
    301      -6.1105      1.00000
    302      -6.0706      1.00000
    303      -6.0688      1.00000
    304      -6.0486      1.00000
    305      -6.0299      1.00000
    306      -6.0139      1.00000
    307      -5.9938      1.00000
    308      -5.9595      1.00000
    309      -5.9135      1.00000
    310      -5.8682      1.00000
    311      -5.8338      1.00000
    312      -5.7928      1.00000
    313      -5.7660      1.00000
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    768      12.3610      0.00000
 Fermi energy:        -1.2558550677

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7822      1.00000
      2     -23.7490      1.00000
      3     -23.7184      1.00000
      4     -23.6899      1.00000
      5     -23.5876      1.00000
      6     -23.5835      1.00000
      7     -23.5543      1.00000
      8     -23.5454      1.00000
      9     -23.4160      1.00000
     10     -23.3840      1.00000
     11     -23.3421      1.00000
     12     -23.2835      1.00000
     13     -23.2651      1.00000
     14     -23.2507      1.00000
     15     -23.2416      1.00000
     16     -23.2205      1.00000
     17     -23.0404      1.00000
     18     -23.0215      1.00000
     19     -23.0064      1.00000
     20     -22.9992      1.00000
     21     -22.9924      1.00000
     22     -22.9780      1.00000
     23     -22.9594      1.00000
     24     -22.9542      1.00000
     25     -22.9492      1.00000
     26     -22.9414      1.00000
     27     -22.9270      1.00000
     28     -22.9206      1.00000
     29     -22.6376      1.00000
     30     -22.6154      1.00000
     31     -22.5774      1.00000
     32     -22.5427      1.00000
     33     -22.4314      1.00000
     34     -22.3836      1.00000
     35     -22.3605      1.00000
     36     -22.3413      1.00000
     37     -22.3332      1.00000
     38     -22.3324      1.00000
     39     -22.3120      1.00000
     40     -22.3084      1.00000
     41     -22.2994      1.00000
     42     -22.2867      1.00000
     43     -22.2739      1.00000
     44     -22.2510      1.00000
     45     -21.9663      1.00000
     46     -21.9463      1.00000
     47     -21.9116      1.00000
     48     -21.8632      1.00000
     49     -21.8612      1.00000
     50     -21.8499      1.00000
     51     -21.8382      1.00000
     52     -21.8212      1.00000
     53     -21.8186      1.00000
     54     -21.8167      1.00000
     55     -21.8134      1.00000
     56     -21.8086      1.00000
     57     -21.7988      1.00000
     58     -21.7959      1.00000
     59     -21.7887      1.00000
     60     -21.7868      1.00000
     61     -21.7760      1.00000
     62     -21.7579      1.00000
     63     -21.7477      1.00000
     64     -21.7433      1.00000
     65     -21.7371      1.00000
     66     -21.7356      1.00000
     67     -21.6089      1.00000
     68     -21.5742      1.00000
     69     -21.5393      1.00000
     70     -21.4890      1.00000
     71     -21.4682      1.00000
     72     -21.4455      1.00000
     73     -21.4246      1.00000
     74     -21.4118      1.00000
     75     -21.3818      1.00000
     76     -21.3702      1.00000
     77     -21.3647      1.00000
     78     -21.3254      1.00000
     79     -21.3221      1.00000
     80     -21.2870      1.00000
     81     -21.2839      1.00000
     82     -21.2726      1.00000
     83     -21.2477      1.00000
     84     -21.2245      1.00000
     85     -21.1670      1.00000
     86     -21.1631      1.00000
     87     -21.1420      1.00000
     88     -21.1242      1.00000
     89     -21.0977      1.00000
     90     -21.0770      1.00000
     91     -21.0677      1.00000
     92     -21.0619      1.00000
     93     -21.0445      1.00000
     94     -21.0421      1.00000
     95     -21.0108      1.00000
     96     -21.0004      1.00000
     97     -20.9969      1.00000
     98     -20.9820      1.00000
     99     -20.9750      1.00000
    100     -20.9726      1.00000
    101     -20.9699      1.00000
    102     -20.9600      1.00000
    103     -20.9521      1.00000
    104     -20.9446      1.00000
    105     -20.9163      1.00000
    106     -20.9139      1.00000
    107     -20.9122      1.00000
    108     -20.8974      1.00000
    109     -20.8930      1.00000
    110     -20.8829      1.00000
    111     -20.8772      1.00000
    112     -20.8708      1.00000
    113     -20.8696      1.00000
    114     -20.8331      1.00000
    115     -20.8313      1.00000
    116     -20.8205      1.00000
    117     -20.7328      1.00000
    118     -20.7272      1.00000
    119     -20.6941      1.00000
    120     -20.6827      1.00000
    121     -20.6543      1.00000
    122     -20.6488      1.00000
    123     -20.5445      1.00000
    124     -20.5422      1.00000
    125     -20.5195      1.00000
    126     -20.5116      1.00000
    127     -20.4821      1.00000
    128     -20.4746      1.00000
    129     -13.5593      1.00000
    130     -13.5539      1.00000
    131     -13.5489      1.00000
    132     -13.5413      1.00000
    133     -13.5321      1.00000
    134     -13.5301      1.00000
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    731      11.8080      0.00000
    732      11.8195      0.00000
    733      11.8447      0.00000
    734      11.8574      0.00000
    735      11.8599      0.00000
    736      11.8616      0.00000
    737      11.8718      0.00000
    738      11.8775      0.00000
    739      11.9166      0.00000
    740      11.9313      0.00000
    741      11.9417      0.00000
    742      11.9580      0.00000
    743      11.9659      0.00000
    744      11.9726      0.00000
    745      12.0022      0.00000
    746      12.0055      0.00000
    747      12.0200      0.00000
    748      12.0276      0.00000
    749      12.0379      0.00000
    750      12.0431      0.00000
    751      12.0626      0.00000
    752      12.0837      0.00000
    753      12.0931      0.00000
    754      12.0991      0.00000
    755      12.1302      0.00000
    756      12.1400      0.00000
    757      12.1569      0.00000
    758      12.1638      0.00000
    759      12.1741      0.00000
    760      12.2131      0.00000
    761      12.2227      0.00000
    762      12.2268      0.00000
    763      12.2389      0.00000
    764      12.2433      0.00000
    765      12.2718      0.00000
    766      12.2787      0.00000
    767      12.3094      0.00000
    768      12.3715      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.050  -0.147  -0.767  -0.056   0.135  -0.027   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.050   2.584  -0.011  -0.056  -0.607   0.007  -0.073   0.001  -0.005   0.023  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.545   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.767  -0.056   0.135   0.789   0.063  -0.122   0.031   0.001  -0.010   0.006  -0.025   0.004  -0.007
 -0.056  -0.607   0.007   0.063   0.642  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.545  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.027  -0.073   0.043   0.031   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.023  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.004  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.004  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.723   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.694   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.957
--------------------------------------------------
tot        238.817 628.522   6.281 873.620



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.082   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.2133: real time    157.1354
    FORNL :  cpu time      0.6608: real time      0.6640
    STRESS:  cpu time      2.1060: real time      2.1158
    FORCOR:  cpu time      0.2198: real time      0.2207
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.44914-13340.43050-14528.58687   331.29071  -223.12540   894.55061
  Hartree  8697.77150  9746.12885  8669.52609   207.98561  -170.41849   710.44426
  E(xc)   -3261.09373 -3257.02063 -3259.95480    -0.99648    -0.05671     0.28540
  Local  -10023.69485-12225.72474 -9960.82142  -534.53066   398.14100 -1601.37032
  n-local  -530.32586  -581.83548  -550.35147    13.06008     0.03174    -3.28507
  augment   651.95515   657.59005   653.56252    -3.82507     0.21683    -0.84000
  Kinetic 19621.55202 19629.89154 19621.21985   -10.59535     7.45696    -1.49318
  Fock    -3082.96331 -3078.52327 -3082.25544     0.35534    -1.32864     0.93184
  -------------------------------------------------------------------------------------
  Total     -49.02784   -52.70380   -40.44116     2.74418    10.91729    -0.77646
  in kB     -25.91811   -27.86138   -21.37884     1.45068     5.77133    -0.41047
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.348E+01 -.105E+02 0.314E+02   -.385E+01 0.108E+02 -.308E+02   0.278E+00 -.210E+00 -.439E+00
   0.228E+01 -.581E+01 0.205E+02   -.263E+01 0.556E+01 -.200E+02   0.260E+00 0.184E+00 -.372E+00
   0.309E-01 0.768E+01 0.279E+02   0.199E-01 -.845E+01 -.275E+02   -.244E-01 0.563E+00 -.278E+00
   -.308E+01 -.109E+02 0.312E+02   0.260E+01 0.105E+02 -.306E+02   0.337E+00 0.328E+00 -.397E+00
   0.423E+01 -.684E+01 0.315E+02   -.452E+01 0.662E+01 -.309E+02   0.208E+00 0.162E+00 -.455E+00
   0.526E+01 0.329E+01 0.238E+02   -.556E+01 -.324E+01 -.232E+02   0.222E+00 -.274E-01 -.393E+00
   0.154E+01 -.566E+01 0.286E+02   -.205E+01 0.527E+01 -.281E+02   0.365E+00 0.283E+00 -.386E+00
   0.177E+02 -.165E+02 0.264E+02   -.175E+02 0.157E+02 -.259E+02   -.102E+00 0.569E+00 -.346E+00
   0.173E+00 0.188E+01 -.191E+02   0.688E-01 -.157E+01 0.188E+02   -.179E+00 -.236E+00 0.255E+00
   -.961E+00 0.872E+01 -.275E+02   0.122E+01 -.841E+01 0.270E+02   -.192E+00 -.231E+00 0.340E+00
   -.288E+01 0.677E+01 -.285E+02   0.318E+01 -.672E+01 0.278E+02   -.219E+00 -.379E-01 0.512E+00
   -.366E+01 0.477E+01 -.258E+02   0.398E+01 -.452E+01 0.252E+02   -.233E+00 -.185E+00 0.405E+00
   -.695E+01 0.260E+01 -.224E+02   0.733E+01 -.225E+01 0.219E+02   -.275E+00 -.261E+00 0.342E+00
   -.150E+02 0.156E+02 -.480E+02   0.153E+02 -.152E+02 0.476E+02   -.164E+00 -.331E+00 0.268E+00
   -.416E+01 0.742E+01 -.266E+02   0.450E+01 -.716E+01 0.260E+02   -.253E+00 -.191E+00 0.412E+00
   -.277E+01 -.116E+02 -.335E+02   0.317E+01 0.113E+02 0.328E+02   -.290E+00 0.218E+00 0.523E+00
   -.134E+02 -.489E+01 -.566E+01   0.126E+02 0.454E+01 0.481E+01   0.884E+00 0.391E+00 0.891E+00
   -.112E+02 -.781E+01 -.684E+01   0.104E+02 0.712E+01 0.599E+01   0.763E+00 0.751E+00 0.890E+00
   -.122E+02 -.720E+01 -.600E+01   0.115E+02 0.646E+01 0.522E+01   0.795E+00 0.802E+00 0.810E+00
   -.113E+02 -.756E+01 -.463E+01   0.108E+02 0.693E+01 0.394E+01   0.548E+00 0.688E+00 0.706E+00
   -.119E+02 -.572E+01 -.636E+01   0.118E+02 0.617E+01 0.608E+01   0.427E-01 -.452E+00 0.288E+00
   -.122E+02 -.611E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.787E+00 0.690E+00 0.824E+00
   -.113E+02 -.677E+01 -.572E+01   0.106E+02 0.614E+01 0.501E+01   0.801E+00 0.691E+00 0.731E+00
   0.127E+02 0.818E+01 0.646E+01   -.119E+02 -.752E+01 -.564E+01   -.795E+00 -.721E+00 -.845E+00
   0.128E+02 0.542E+01 0.561E+01   -.121E+02 -.481E+01 -.483E+01   -.804E+00 -.659E+00 -.810E+00
   0.147E+02 0.722E+01 0.905E+01   -.141E+02 -.651E+01 -.872E+01   -.561E+00 -.765E+00 -.334E+00
   0.130E+02 0.864E+01 0.565E+01   -.123E+02 -.797E+01 -.477E+01   -.772E+00 -.728E+00 -.909E+00
   0.116E+02 0.702E+01 0.494E+01   -.108E+02 -.633E+01 -.420E+01   -.850E+00 -.751E+00 -.768E+00
   0.960E+01 0.237E+01 0.268E+01   -.883E+01 -.175E+01 -.186E+01   -.811E+00 -.683E+00 -.859E+00
   0.116E+02 0.694E+01 0.719E+01   -.108E+02 -.627E+01 -.636E+01   -.884E+00 -.730E+00 -.857E+00
   0.124E+02 0.118E+02 0.149E+01   -.117E+02 -.103E+02 -.158E+01   -.760E+00 -.163E+01 0.106E+00
   -.188E+02 -.127E+02 -.175E+02   0.210E+02 0.131E+02 0.170E+02   -.215E+01 -.405E+00 0.491E+00
   -.155E+02 -.170E+02 -.213E+02   0.176E+02 0.176E+02 0.207E+02   -.211E+01 -.566E+00 0.629E+00
   -.226E+02 -.117E+02 -.122E+02   0.250E+02 0.115E+02 0.115E+02   -.236E+01 0.142E+00 0.724E+00
   -.191E+02 -.585E+01 -.225E+02   0.210E+02 0.585E+01 0.221E+02   -.186E+01 -.259E-02 0.437E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.494E+00 0.701E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.390E+00 0.447E+00
   -.169E+02 -.119E+02 -.155E+02   0.190E+02 0.122E+02 0.151E+02   -.207E+01 -.271E+00 0.396E+00
   -.186E+02 -.105E+02 -.191E+02   0.210E+02 0.106E+02 0.185E+02   -.227E+01 -.143E+00 0.604E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.114E+02 -.174E+02   0.280E+01 -.490E-02 -.603E+00
   0.212E+02 0.117E+02 0.182E+02   -.229E+02 -.118E+02 -.177E+02   0.164E+01 0.114E+00 -.473E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.427E+00 -.589E+00
   0.187E+02 0.122E+02 0.179E+02   -.208E+02 -.126E+02 -.174E+02   0.200E+01 0.396E+00 -.436E+00
   -.135E+00 0.100E+02 0.190E+02   -.150E+01 -.104E+02 -.183E+02   0.162E+01 0.410E+00 -.738E+00
   0.185E+02 0.118E+02 0.180E+02   -.212E+02 -.116E+02 -.171E+02   0.262E+01 -.216E+00 -.929E+00
   0.178E+02 0.102E+02 0.178E+02   -.199E+02 -.105E+02 -.172E+02   0.201E+01 0.317E+00 -.613E+00
   0.182E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.163E+02   0.219E+01 0.559E+00 -.647E+00
   -.699E+01 0.588E+01 -.234E+02   0.949E+01 -.543E+01 0.205E+02   -.246E+01 -.449E+00 0.287E+01
   0.578E+01 0.529E+01 -.385E+02   -.373E+01 -.538E+01 0.367E+02   -.204E+01 0.843E-01 0.177E+01
   -.962E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.199E+02   -.228E+01 -.895E-01 0.262E+01
   -.918E+01 0.863E+01 -.269E+02   0.114E+02 -.868E+01 0.243E+02   -.222E+01 0.376E-01 0.260E+01
   -.965E+01 0.663E+01 -.250E+02   0.113E+02 -.650E+01 0.231E+02   -.167E+01 -.128E+00 0.189E+01
   -.127E+02 0.756E+01 -.286E+02   0.149E+02 -.731E+01 0.257E+02   -.211E+01 -.250E+00 0.289E+01
   -.659E+01 0.102E+02 -.254E+02   0.898E+01 -.101E+02 0.227E+02   -.234E+01 -.968E-01 0.266E+01
   -.760E+01 0.950E+01 -.252E+02   0.996E+01 -.937E+01 0.226E+02   -.233E+01 -.134E+00 0.258E+01
   0.128E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.235E+02   0.242E+01 0.500E-01 -.260E+01
   0.912E+01 -.900E+01 0.235E+02   -.114E+02 0.900E+01 -.210E+02   0.229E+01 0.666E-02 -.247E+01
   0.986E+01 -.368E+01 0.255E+02   -.123E+02 0.292E+01 -.225E+02   0.246E+01 0.738E+00 -.303E+01
   0.611E+01 -.927E+01 0.270E+02   -.853E+01 0.892E+01 -.247E+02   0.239E+01 0.349E+00 -.224E+01
   0.203E+01 -.165E+02 0.247E+02   -.432E+01 0.165E+02 -.222E+02   0.225E+01 0.626E-01 -.253E+01
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 -----------------------------------------------------------------------------------------------
   0.146E+00 -.171E+01 0.159E+01   -.576E-12 -.721E-12 -.533E-13   0.369E+00 0.103E+01 -.115E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60087      2.72262      4.97678         0.003421      0.019875     -0.006481
      1.60920     -1.00049     11.88455        -0.002778     -0.000364      0.002724
      1.85620     10.11350      4.95420         0.016292     -0.010423      0.000468
     -0.22280      6.48569     11.87385        -0.018439     -0.008459      0.001569
     10.92744      2.64910      4.98929         0.000451      0.000594      0.002632
      8.95066     -0.96489     11.85242         0.002965      0.013279     -0.006458
      9.10113     10.12930      4.99045        -0.011019     -0.007675      0.002934
      7.20254      6.46430     11.84096         0.023199     -0.013810      0.003563
     -0.06632      1.22828      1.91920        -0.002802     -0.004510      0.009165
     -2.03762     -2.43422      8.79694         0.000131      0.001564      0.000276
     -1.86957      8.70577      1.87701         0.001318     -0.004228      0.000675
     -3.84810      5.08543      8.77807         0.002510     -0.000819     -0.005527
      7.27275      1.22748      1.91947         0.003172      0.000805      0.002767
      5.29582     -2.40746      8.81912         0.001834      0.001708      0.007925
      5.46972      8.73379      1.89169         0.001236     -0.001237     -0.001889
      3.48241      5.02415      8.76675         0.004296     -0.016459      0.002085
      1.85247     -5.25359     12.34285        -0.004751     -0.002147      0.002340
      2.03418      5.94996      5.47032        -0.001168      0.001665      0.000601
      0.05572      2.29424     12.33851         0.002216     -0.000039     -0.000611
     11.18755     -1.59433      5.45768        -0.001096      0.001163      0.000179
      9.20405     -5.19886     12.34834         0.000570      0.001437     -0.001837
      9.36248      5.93547      5.46129         0.001901      0.001804      0.000865
      7.38046      2.28256     12.34203        -0.001006      0.001001     -0.000671
     -0.29726      5.45102      1.41746        -0.000055     -0.001251     -0.001298
     -2.27938      1.81258      8.29900         0.000746     -0.000491      0.001268
     -2.12608     12.95758      1.38713        -0.001502     -0.003095     -0.002384
     -4.09183      9.30088      8.30042        -0.000923      0.001448     -0.000685
      7.02064      5.44417      1.42749         0.000772      0.000182      0.001098
      5.04318      1.78407      8.30265         0.000971     -0.000980     -0.002884
      5.22541     12.96462      1.41875        -0.002713      0.000745     -0.000641
      3.23910      9.36046      8.26705         0.003816      0.004110      0.003180
      3.82974      5.40126      1.17129        -0.000854     -0.004109      0.005823
      1.84169      1.76406      8.06187         0.001706     -0.001409     -0.001320
      2.03004     12.89981      1.17068        -0.002933      0.003147     -0.000494
      0.03108      9.28725      8.03927         0.000158     -0.000699      0.004556
     11.15904      5.39675      1.16956         0.003230      0.001513     -0.002737
      9.18545      1.74725      8.06227         0.001993      0.002727      0.000799
      9.34536     12.91571      1.16316         0.001510     -0.000499     -0.003129
      7.36835      9.24434      8.05973         0.000514      0.001180     -0.000012
     -0.28726     -1.50790      5.71820        -0.002413      0.005445      0.003164
     -2.26878     -5.16984     12.56617         0.001081     -0.003643     -0.000761
     -2.09515      5.98905      5.70422         0.002358      0.003944     -0.002648
     -4.07417      2.33723     12.58279        -0.015835      0.001116      0.000083
      7.11597     -1.53053      5.71466         0.001873      0.001850      0.002400
      5.03209     -5.17114     12.60246        -0.006907     -0.001640      0.001551
      5.22864      5.98507      5.71277        -0.001685     -0.000598      0.000497
      3.24883      2.33977     12.58241         0.001525      0.002167     -0.001276
      3.77193      2.42999      1.05666         0.001878     -0.008465      0.004929
      1.74588     -1.22253      8.03013        -0.003845     -0.002437      0.000201
      1.97552      9.92530      1.07357        -0.001842     -0.002628     -0.000708
     -0.01727      6.29895      7.95653         0.000864     -0.000280     -0.000180
     11.09637      2.40100      1.08238         0.000740      0.001575     -0.001933
      9.17034     -1.23115      7.96650         0.002371     -0.002024     -0.000773
      9.30240      9.92688      1.07452         0.005640      0.001412     -0.005752
      7.31461      6.26828      7.95584         0.001480      0.001700      0.002857
     -0.23110      1.46959      5.80865         0.006713      0.001774     -0.006657
     -2.22342     -2.18823     12.67799        -0.001721     -0.002683      0.002144
     -2.05008      8.96775      5.80490         0.005815     -0.008498     -0.006107
     -4.02356      5.31460     12.67766        -0.002330     -0.002148     -0.000887
      7.09009      1.45148      5.81542        -0.003367     -0.002505     -0.001103
      5.09882     -2.19370     12.69108        -0.000992      0.003035      0.001142
      5.29461      8.96887      5.79832         0.012941      0.001495     -0.007973
      3.29245      5.31731     12.68306        -0.000066     -0.007998     -0.007298
      3.62127     -0.19500      2.67167        -0.005875     -0.004287     -0.000282
      1.63224     -3.85299      9.63562        -0.003028     -0.001795      0.003160
      1.83260      7.31846      2.74330        -0.001502     -0.002796     -0.000222
     -0.15141      3.69259      9.62360         0.004770      0.005094     -0.003444
     10.95640     -0.20605      2.74601         0.000103      0.000396     -0.000672
      8.98298     -3.84264      9.60593         0.003356      0.003644      0.000801
      9.15685      7.31523      2.74329         0.005187      0.001929      0.003373
      7.17389      3.65761      9.62507         0.000957      0.003788      0.001855
     -0.09178      4.07431      4.13661        -0.001124      0.002981     -0.001865
     -2.07531      0.42338     11.01208        -0.000555     -0.001075      0.000251
     -1.95473     11.56574      4.10684        -0.007065      0.002515     -0.021856
     -3.87923      7.92494     11.01269        -0.000714     -0.002554     -0.001549
      7.22676      4.06252      4.14473         0.003285      0.000719      0.001488
      5.24735      0.41345     11.02128         0.000578      0.003650     -0.000575
      5.48165     11.57350      4.12487        -0.002582      0.000777      0.000768
      3.40214      7.93190     11.02845        -0.003860      0.001410      0.002484
     -1.79930     -1.97695      5.84245        -0.000940     -0.000018     -0.002843
     -3.79748     -5.62083     12.70105         0.001115      0.002136     -0.001694
     -3.62024      5.54624      5.84218         0.000518      0.004875     -0.000843
     -5.60122      1.89641     12.71978         0.005684     -0.000176     -0.001564
      5.59870     -2.02288      5.87330        -0.000654      0.004844      0.005110
      3.51801     -5.63815     12.73308        -0.001135      0.001341      0.003630
      3.69989      5.54751      5.85415         0.003905     -0.000936     -0.001403
      1.72284      1.90031     12.71928        -0.001090     -0.000701      0.000407
      5.35597      5.84038      1.03654         0.000977     -0.001969      0.002161
      3.37526      2.17829      7.92505        -0.000154      0.000523     -0.001386
      3.55355     13.34656      1.04548        -0.001943      0.000644      0.001559
      1.56729      9.70885      7.91065         0.002231      0.002310      0.007206
     12.68501      5.83984      1.03350        -0.001258      0.001427     -0.002408
     10.70493      2.20703      7.91216         0.000683      0.000907     -0.000067
     10.86859     13.36641      1.01123        -0.005281     -0.002083     -0.005060
      8.89156      9.69150      7.92614        -0.001036      0.000045     -0.001553
      3.88867      1.36643      2.28639        -0.005555     -0.000488      0.004752
      1.83600     -2.26272      9.26436        -0.002394     -0.001661      0.002372
      2.09986      8.88355      2.31355         0.001755     -0.000210     -0.002414
      0.10226      5.26475      9.20472         0.001164     -0.003787     -0.000124
     11.22389      1.36192      2.31946        -0.000937     -0.003359      0.001326
      9.28180     -2.28430      9.20111         0.005601      0.004518      0.000778
      9.42003      8.88230      2.31311         0.000602     -0.002248      0.000483
      7.44071      5.22151      9.19160        -0.000581      0.000051     -0.000275
     -0.34723      2.50702      4.56530        -0.002761      0.001867      0.002692
     -2.34192     -1.14268     11.44175         0.002932     -0.001543      0.001474
     -2.18856     10.01589      4.56008         0.004432      0.003067      0.000407
     -4.16001      6.36464     11.44727         0.001530     -0.003288     -0.002836
      6.96512      2.49613      4.57799         0.001854      0.000195     -0.001647
      4.97409     -1.15069     11.45298        -0.001880      0.000927      0.000552
      5.18796     10.01465      4.56022        -0.000818     -0.002305      0.000055
      3.18008      6.37478     11.43853        -0.005117      0.001024     -0.000859
      5.03510      2.33496      0.10800        -0.006560     -0.006508      0.005833
      3.05216     -1.33883      7.11614        -0.001577     -0.007916      0.000464
      3.23505      9.86113      0.11191         0.000530      0.000349     -0.002149
      1.25094      6.22367      7.00354         0.002356      0.002585      0.000695
     12.34654      2.28710      0.10008        -0.003615     -0.002115     -0.001175
     10.41847     -1.32846      6.99597        -0.000139      0.005549     -0.000439
     10.56419      9.84492      0.11596        -0.003826      0.000348      0.003586
      8.56963      6.20034      6.98958         0.001000     -0.000435     -0.000383
     -1.48898      1.54637      6.76941        -0.002273      0.001693      0.002136
     -3.48372     -2.11895     13.64106         0.001321     -0.003231     -0.003680
     -3.30629      9.04803      6.76592         0.001853      0.005812      0.001187
     -5.28848      5.38494     13.63399         0.002109     -0.001078     -0.004169
      5.82056      1.51113      6.76695         0.003219     -0.001838     -0.003691
      3.84569     -2.12518     13.65878        -0.000841      0.002312     -0.000127
      4.02636      9.06407      6.75270        -0.004948      0.000659      0.005089
      2.03044      5.41514     13.63385        -0.004914     -0.002300      0.001650
      4.85586     -1.08438      2.12059        -0.001967     -0.002875     -0.000935
      2.87852     -4.67344      8.97108        -0.000473     -0.003391      0.004800
      3.05820      6.44523      2.12019         0.003669     -0.004863      0.002272
      1.08660      2.83987      8.98800         0.002426     -0.001158      0.002199
     12.18311     -1.07388      2.11502        -0.001352      0.001395      0.001295
     10.19296     -4.74772      9.00901        -0.000788      0.003468     -0.000953
     10.38382      6.43908      2.11816        -0.000422      0.000612      0.000229
      8.40356      2.78115      9.01411         0.002553      0.000420      0.000576
     -1.32343      4.94178      4.75738         0.002276      0.004531     -0.003077
     -3.30701      1.28910     11.63576         0.002186     -0.005393     -0.002133
     -3.09771     12.48947      4.77190         0.002324      0.003024     -0.002164
     -5.10192      8.81414     11.62582        -0.002028     -0.002153      0.003409
      5.99444      4.93025      4.76946        -0.000046     -0.001582     -0.001832
      4.02196      1.29452     11.63541         0.001578      0.001529     -0.004152
      4.28036     12.47612      4.75469        -0.002801     -0.003879      0.002713
      2.20849      8.81298     11.65087        -0.004963      0.000193      0.003722
      3.68848     -0.20619      4.29660        -0.004693     -0.002095      0.002840
      1.73663     -3.92543     11.22730        -0.004572     -0.000697      0.003781
      1.91990      7.27875      4.34294        -0.000831      0.001025      0.000045
     -0.06111      3.63308     11.22117         0.001290     -0.000297      0.000478
     11.04466     -0.25952      4.34240        -0.001748      0.001869     -0.001308
      9.03403     -3.90847     11.20798        -0.001229      0.001827     -0.001546
      9.24526      7.27030      4.34141        -0.000164      0.001381     -0.002263
      7.25152      3.61880     11.22440        -0.001329      0.000672     -0.002327
     -0.17419      4.11586      2.53723        -0.000121     -0.000833     -0.000321
     -2.15704      0.47468      9.41414        -0.000107     -0.001727      0.002500
     -2.02229     11.62992      2.51858        -0.002483     -0.002046      0.003816
     -3.95906      7.96524      9.41526        -0.001354      0.001853     -0.001841
      7.13538      4.10730      2.54643         0.001724      0.000172     -0.000622
      5.16597      0.45094      9.42190         0.000304     -0.000025     -0.002974
      5.38075     11.62554      2.52867        -0.003243      0.002298      0.000455
      3.39969      8.03453      9.42995         0.003445      0.007847      0.003340
      3.66930      3.89055      1.75664         0.000010     -0.000388      0.003807
      1.65373      0.26443      8.66998         0.001125     -0.001611     -0.003627
      1.85997     11.39823      1.76311        -0.000745     -0.003164     -0.000331
     -0.13296      7.78124      8.62696         0.001930      0.001633      0.002599
     11.01453      3.87990      1.74374         0.003849     -0.001741     -0.001318
      9.06090      0.23660      8.65268        -0.000528      0.002324      0.000734
      9.19864     11.40717      1.74579        -0.002459      0.000731     -0.001033
      7.20224      7.73871      8.64869        -0.000751      0.000160     -0.001128
     -0.12181     -0.00645      5.12675        -0.001895      0.001915      0.000704
     -2.12267     -3.66060     11.98525         0.004766     -0.000665      0.000216
     -1.93425      7.50041      5.11936         0.002398      0.009460      0.002016
     -3.90831      3.84489     11.99592         0.001252     -0.003937     -0.001646
      7.20551     -0.02159      5.12603         0.005435     -0.001387     -0.001018
      5.20186     -3.67196     12.00884        -0.002060      0.002596      0.000701
      5.38829      7.49289      5.12584         0.000228      0.000595      0.000488
      3.40343      3.85212     11.99442        -0.001645      0.004330     -0.000257
      1.31252      4.54329      4.73284         0.001199      0.002477      0.000198
     -0.66949      0.88841     11.60526         0.000112     -0.000243      0.000810
     -0.49659     11.99460      4.68032         0.003974      0.006183     -0.004799
     -2.47046      8.37480     11.61158        -0.000422     -0.001562     -0.001345
      8.63569      4.52849      4.72889        -0.001604      0.000145     -0.000160
      6.65758      0.87377     11.60819        -0.002896      0.000247     -0.003337
      6.89404     12.02059      4.71626        -0.002195      0.001824      0.000811
      4.84012      8.41234     11.59288        -0.004104     -0.000655      0.003098
      2.21107     -0.67546      2.12427        -0.003142     -0.000542      0.000872
      0.23509     -4.33217      9.03722        -0.000843      0.001552      0.002859
      0.42292      6.85655      2.15629         0.003368     -0.001938     -0.001417
     -1.55446      3.21997      9.03205         0.000483     -0.001396      0.001112
      9.54760     -0.66299      2.15279         0.000294     -0.000239     -0.000886
      7.56699     -4.28373      9.01307         0.000840      0.008267     -0.005347
      7.74722      6.85071      2.15918        -0.000274     -0.000052     -0.000012
      5.76717      3.19343      9.03106         0.000130     -0.002861     -0.003022
      1.17124      1.76867      6.57754         0.000014      0.003152     -0.000994
     -0.82430     -1.88695     13.45060        -0.000493     -0.003218      0.002834
     -0.64826      9.30998      6.55677         0.006366      0.003480      0.006037
     -2.62961      5.63336     13.45466         0.000896     -0.002149      0.000544
      8.48539      1.75548      6.59024         0.001658      0.003401      0.001569
      6.50465     -1.89024     13.44982         0.000020      0.000161     -0.000800
      6.68502      9.27195      6.58192        -0.004218     -0.000835     -0.003851
      4.68879      5.64814     13.44233        -0.005374      0.002595     -0.000225
      2.37387      2.11342      0.29133        -0.003838     -0.001335      0.001948
      0.39086     -1.53407      7.19778        -0.002886     -0.000769     -0.001716
      0.57591      9.61749      0.30541         0.003436     -0.001999      0.002658
     -1.40857      5.97638      7.18166         0.002826      0.002901      0.000324
      9.69839      2.09327      0.31318        -0.002473      0.001921      0.002943
      7.77556     -1.54104      7.19649         0.001627      0.000525      0.001106
      7.90296      9.62601      0.30196        -0.000521     -0.000746     -0.001645
      5.91087      5.96306      7.19220        -0.000157     -0.001487     -0.002236
      3.85274     -1.58039      5.49152        -0.000014     -0.000183      0.001265
 -----------------------------------------------------------------------------------
    total drift:                                0.020644     -0.054966     -0.037904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19165182 eV

  energy  without entropy=    -2095.16344234  energy(sigma->0) =    -2095.17754708

 d Force =-0.4091591E-04[-0.898E-04, 0.798E-05]  d Energy =-0.4131650E-04 0.401E-06
 d Force = 0.4003154E-01[ 0.399E-01, 0.402E-01]  d Ewald  = 0.4003243E-01-0.893E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9364: real time      2.9484


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.388E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8981
 eigenvalue spectrum of G is  5.2938  0.2003  0.2003


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0493
    FEWALD:  cpu time      0.0125: real time      0.0128
    ORTHCH:  cpu time      0.7391: real time      0.7425
    POTLOK:  cpu time      2.9329: real time      2.9456
    EDDIAG:  cpu time     83.2977: real time     83.7763
    CHARGE:  cpu time      0.2496: real time      0.2510
 writing wavefunctions
     LOOP+:  cpu time   1466.8514: real time   1481.9645


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      4.6762: real time      4.6988
    SETDIJ:  cpu time      3.1496: real time      3.1657
    TRIAL :  cpu time     85.7234: real time     86.3671
    CORREC:  cpu time     86.2900: real time     86.8706
    CHARGE:  cpu time      0.2569: real time      0.2583
    --------------------------------------------
      LOOP:  cpu time    180.1090: real time    181.3735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2581688E-02  (-0.2231785E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855333 magnetization       3.5727812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.45005634
  -exchange      EXHF   =      4799.98164431
  -V(xc)+E(xc)   XCENC  =      1967.01146293
  PAW double counting   =    318907.57965976  -318030.06650116
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21427229
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18906927 eV

  energy without entropy =    -2095.16085979  energy(sigma->0) =    -2095.17496453
  exchange ACFDT corr.  =        -0.62164467  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2451: real time      0.2466
    SETDIJ:  cpu time      2.6947: real time      2.7081
    TRIAL :  cpu time     85.5067: real time     86.0888
    CORREC:  cpu time     86.4769: real time     87.0580
    CHARGE:  cpu time      0.2605: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    175.1953: real time    176.3767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240867E-02  (-0.4603728E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856287 magnetization       3.5728050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.45140267
  -exchange      EXHF   =      4799.98146491
  -V(xc)+E(xc)   XCENC  =      1967.01129644
  PAW double counting   =    318907.38156509  -318029.86662416
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21660326
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19131014 eV

  energy without entropy =    -2095.16310066  energy(sigma->0) =    -2095.17720540
  exchange ACFDT corr.  =        -0.62181152  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2465
    SETDIJ:  cpu time      2.6907: real time      2.7042
    TRIAL :  cpu time     85.4887: real time     86.0703
    CORREC:  cpu time     86.1876: real time     86.7550
    CHARGE:  cpu time      0.2629: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    174.8758: real time    176.0540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4608116E-03  (-0.6828066E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856238 magnetization       3.5727915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.46089496
  -exchange      EXHF   =      4799.98168492
  -V(xc)+E(xc)   XCENC  =      1967.01142265
  PAW double counting   =    318907.68986390  -318030.17647962
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20636136
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19177095 eV

  energy without entropy =    -2095.16356147  energy(sigma->0) =    -2095.17766621
  exchange ACFDT corr.  =        -0.62179664  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.9676: real time      2.9827
    TRIAL :  cpu time     97.8876: real time     98.5435
    CORREC:  cpu time     86.5277: real time     87.1096
    CHARGE:  cpu time      0.2607: real time      0.2623
    --------------------------------------------
      LOOP:  cpu time    187.8904: real time    189.1596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6818892E-04  (-0.1649232E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856214 magnetization       3.5728054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.46127882
  -exchange      EXHF   =      4799.98213408
  -V(xc)+E(xc)   XCENC  =      1967.01158727
  PAW double counting   =    318907.84151947  -318030.32738402
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20741063
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19183914 eV

  energy without entropy =    -2095.16362966  energy(sigma->0) =    -2095.17773440
  exchange ACFDT corr.  =        -0.62180085  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2455
    SETDIJ:  cpu time      2.6870: real time      2.7003
    TRIAL :  cpu time     85.4084: real time     86.0063
    CORREC:  cpu time     86.4484: real time     87.0373
    CHARGE:  cpu time      0.2611: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time    175.0493: real time    176.2656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644741E-04  (-0.4112653E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856255 magnetization       3.5728163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.46012656
  -exchange      EXHF   =      4799.98215659
  -V(xc)+E(xc)   XCENC  =      1967.01158002
  PAW double counting   =    318907.75824978  -318030.24421795
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20849099
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19185559 eV

  energy without entropy =    -2095.16364611  energy(sigma->0) =    -2095.17775085
  exchange ACFDT corr.  =        -0.62181578  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2450
    SETDIJ:  cpu time      2.6902: real time      2.7039
    TRIAL :  cpu time     85.4942: real time     86.1129
    CORREC:  cpu time     86.3797: real time     86.9752
    CHARGE:  cpu time      0.2583: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.0665: real time    176.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4073559E-05  (-0.1362646E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856236 magnetization       3.5728174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.45954988
  -exchange      EXHF   =      4799.98217207
  -V(xc)+E(xc)   XCENC  =      1967.01157892
  PAW double counting   =    318907.64080194  -318030.12693496
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20892125
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19185966 eV

  energy without entropy =    -2095.16365018  energy(sigma->0) =    -2095.17775492
  exchange ACFDT corr.  =        -0.62182642  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2451
    SETDIJ:  cpu time      2.6904: real time      2.7049
    TRIAL :  cpu time     85.3686: real time     85.9546
    CORREC:  cpu time     86.4752: real time     87.0564
    CHARGE:  cpu time      0.2627: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    175.0410: real time    176.2305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342152E-05  (-0.5351939E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856215 magnetization       3.5728165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.45955502
  -exchange      EXHF   =      4799.98222902
  -V(xc)+E(xc)   XCENC  =      1967.01159571
  PAW double counting   =    318907.59356609  -318030.07966891
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20902141
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19186100 eV

  energy without entropy =    -2095.16365152  energy(sigma->0) =    -2095.17775626
  exchange ACFDT corr.  =        -0.62183418  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2452
    SETDIJ:  cpu time      2.6911: real time      2.7062
    TRIAL :  cpu time     85.6553: real time     86.2449
    CORREC:  cpu time     87.1339: real time     87.6725
    EDDIAG:  cpu time     83.0235: real time     83.5255
    CHARGE:  cpu time      0.3003: real time      0.3017
    --------------------------------------------
      LOOP:  cpu time    259.0485: real time    260.7100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5309530E-06  (-0.2620279E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856222 magnetization       3.5728168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.78051610
  -Hartree energ DENC   =    -27113.45963612
  -exchange      EXHF   =      4799.98226119
  -V(xc)+E(xc)   XCENC  =      1967.01160635
  PAW double counting   =    318907.59699944  -318030.08307261
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20901817
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19186153 eV

  energy without entropy =    -2095.16365205  energy(sigma->0) =    -2095.17775679
  exchange ACFDT corr.  =        -0.62184096  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9079


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2708       2  -5.0981       3  -5.2812       4  -5.1685       5  -5.1293
       6  -5.1736       7  -5.1364       8  -5.2714       9  -5.2532      10  -5.1529
      11  -5.1697      12  -5.0953      13  -5.1948      14  -5.2109      15  -5.1135
      16  -5.2697      17 -70.7248      18 -70.7500      19 -70.6992      20 -70.7327
      21 -71.2022      22 -70.6937      23 -70.7058      24 -70.7335      25 -70.6930
      26 -70.8860      27 -70.7352      28 -70.7032      29 -70.7386      30 -70.7818
      31 -71.0764      32 -81.9812      33 -82.0299      34 -82.0851      35 -82.0976
      36 -82.0052      37 -81.9666      38 -82.0287      39 -82.0187      40 -82.0976
      41 -82.0801      42 -81.9723      43 -81.9498      44 -82.0682      45 -82.1540
      46 -81.9902      47 -81.9816      48 -82.0581      49 -82.1348      50 -81.9668
      51 -81.9920      52 -82.1413      53 -81.9943      54 -81.9562      55 -81.9610
      56 -81.9814      57 -81.9796      58 -82.0893      59 -82.0126      60 -81.9999
      61 -81.9867      62 -82.0438      63 -82.1268      64 -82.0202      65 -81.6580
      66 -81.6292      67 -81.6213      68 -81.6597      69 -81.8203      70 -81.6080
      71 -81.6206      72 -81.6286      73 -81.5776      74 -82.0603      75 -81.6556
      76 -81.6175      77 -81.6237      78 -81.6653      79 -82.2815      80 -63.4576
      81 -63.6267      82 -63.3774      83 -63.3898      84 -63.8185      85 -63.5186
      86 -63.4338      87 -63.3819      88 -63.3964      89 -63.4473      90 -63.4801
      91 -63.6028      92 -63.4218      93 -63.3789      94 -63.4970      95 -63.4267
      96 -64.5101      97 -64.3295      98 -64.2400      99 -64.2372     100 -64.3123
     101 -64.3605     102 -64.2160     103 -64.2342     104 -64.2425     105 -64.2100
     106 -64.5611     107 -64.2711     108 -64.2405     109 -64.2472     110 -64.2937
     111 -64.6617     112 -63.3817     113 -63.8666     114 -63.2987     115 -63.3445
     116 -63.7197     117 -63.3467     118 -63.2926     119 -63.2961     120 -63.3070
     121 -63.3308     122 -63.3766     123 -63.4107     124 -63.3493     125 -63.3085
     126 -63.4840     127 -63.4076     128 -64.3881     129 -64.2010     130 -64.1220
     131 -64.1490     132 -64.1600     133 -64.2380     134 -64.1234     135 -64.1071
     136 -64.1120     137 -64.0818     138 -64.4321     139 -64.1864     140 -64.1274
     141 -64.1169     142 -64.2083     143 -64.5678     144 -64.2958     145 -63.1039
     146 -63.1148     147 -63.0819     148 -63.1152     149 -63.4497     150 -63.0620
     151 -63.0921     152 -63.1045     153 -63.0459     154 -63.4051     155 -63.1048
     156 -63.0782     157 -63.1009     158 -63.1295     159 -64.0987     160 -64.1809
     161 -64.2627     162 -64.1780     163 -64.1785     164 -64.2234     165 -64.1450
     166 -64.1390     167 -64.1517     168 -64.2011     169 -64.1714     170 -64.1630
     171 -64.1266     172 -64.2154     173 -64.2192     174 -64.1564     175 -64.1989
     176 -63.1005     177 -63.0367     178 -64.3591     179 -63.1246     180 -63.0601
     181 -63.0748     182 -63.1179     183 -64.5865     184 -63.3965     185 -63.1069
     186 -63.0879     187 -63.0582     188 -63.1176     189 -63.3497     190 -63.0510
     191 -63.0968     192 -64.2415     193 -64.2134     194 -64.3091     195 -64.2919
     196 -64.2177     197 -64.2142     198 -64.2619     199 -64.3087     200 -64.3018
     201 -64.3767     202 -64.1911     203 -64.2015     204 -64.3728     205 -64.2816
     206 -64.1935     207 -64.2084     208 -42.7036



 E-fermi :  -1.2542     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2330411005

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8166      1.00000
      2     -23.7521      1.00000
      3     -23.7168      1.00000
      4     -23.6954      1.00000
      5     -23.5939      1.00000
      6     -23.5851      1.00000
      7     -23.5544      1.00000
      8     -23.5496      1.00000
      9     -23.4669      1.00000
     10     -23.3755      1.00000
     11     -23.3371      1.00000
     12     -23.2866      1.00000
     13     -23.2719      1.00000
     14     -23.2545      1.00000
     15     -23.2454      1.00000
     16     -23.2245      1.00000
     17     -23.0495      1.00000
     18     -23.0288      1.00000
     19     -23.0135      1.00000
     20     -22.9965      1.00000
     21     -22.9902      1.00000
     22     -22.9827      1.00000
     23     -22.9628      1.00000
     24     -22.9573      1.00000
     25     -22.9518      1.00000
     26     -22.9450      1.00000
     27     -22.9297      1.00000
     28     -22.9257      1.00000
     29     -22.7019      1.00000
     30     -22.6204      1.00000
     31     -22.5769      1.00000
     32     -22.5481      1.00000
     33     -22.4490      1.00000
     34     -22.3995      1.00000
     35     -22.3694      1.00000
     36     -22.3444      1.00000
     37     -22.3384      1.00000
     38     -22.3371      1.00000
     39     -22.3158      1.00000
     40     -22.3104      1.00000
     41     -22.2975      1.00000
     42     -22.2887      1.00000
     43     -22.2743      1.00000
     44     -22.2599      1.00000
     45     -22.1392      1.00000
     46     -21.9748      1.00000
     47     -21.9389      1.00000
     48     -21.9053      1.00000
     49     -21.8624      1.00000
     50     -21.8556      1.00000
     51     -21.8540      1.00000
     52     -21.8308      1.00000
     53     -21.8213      1.00000
     54     -21.8173      1.00000
     55     -21.8157      1.00000
     56     -21.8141      1.00000
     57     -21.8078      1.00000
     58     -21.7992      1.00000
     59     -21.7960      1.00000
     60     -21.7891      1.00000
     61     -21.7870      1.00000
     62     -21.7769      1.00000
     63     -21.7616      1.00000
     64     -21.7548      1.00000
     65     -21.7477      1.00000
     66     -21.7436      1.00000
     67     -21.7365      1.00000
     68     -21.5985      1.00000
     69     -21.5809      1.00000
     70     -21.5183      1.00000
     71     -21.4943      1.00000
     72     -21.4796      1.00000
     73     -21.4483      1.00000
     74     -21.4354      1.00000
     75     -21.4112      1.00000
     76     -21.4020      1.00000
     77     -21.3837      1.00000
     78     -21.3724      1.00000
     79     -21.3635      1.00000
     80     -21.3559      1.00000
     81     -21.3236      1.00000
     82     -21.3176      1.00000
     83     -21.2872      1.00000
     84     -21.2854      1.00000
     85     -21.2784      1.00000
     86     -21.2649      1.00000
     87     -21.2357      1.00000
     88     -21.1531      1.00000
     89     -21.1436      1.00000
     90     -21.0872      1.00000
     91     -21.0802      1.00000
     92     -21.0691      1.00000
     93     -21.0485      1.00000
     94     -21.0455      1.00000
     95     -21.0295      1.00000
     96     -21.0117      1.00000
     97     -21.0003      1.00000
     98     -20.9873      1.00000
     99     -20.9818      1.00000
    100     -20.9745      1.00000
    101     -20.9702      1.00000
    102     -20.9612      1.00000
    103     -20.9543      1.00000
    104     -20.9525      1.00000
    105     -20.9320      1.00000
    106     -20.9145      1.00000
    107     -20.9128      1.00000
    108     -20.9051      1.00000
    109     -20.8950      1.00000
    110     -20.8856      1.00000
    111     -20.8789      1.00000
    112     -20.8768      1.00000
    113     -20.8712      1.00000
    114     -20.8696      1.00000
    115     -20.8336      1.00000
    116     -20.8209      1.00000
    117     -20.7333      1.00000
    118     -20.7270      1.00000
    119     -20.6955      1.00000
    120     -20.6833      1.00000
    121     -20.6543      1.00000
    122     -20.6485      1.00000
    123     -20.5448      1.00000
    124     -20.5421      1.00000
    125     -20.5209      1.00000
    126     -20.5120      1.00000
    127     -20.4821      1.00000
    128     -20.4742      1.00000
    129     -13.5586      1.00000
    130     -13.5539      1.00000
    131     -13.5488      1.00000
    132     -13.5413      1.00000
    133     -13.5315      1.00000
    134     -13.5302      1.00000
    135     -13.5225      1.00000
    136     -13.5181      1.00000
    137     -13.5121      1.00000
    138     -13.5002      1.00000
    139     -13.4979      1.00000
    140     -13.4925      1.00000
    141     -13.4858      1.00000
    142     -13.4835      1.00000
    143     -13.4773      1.00000
    144     -13.4751      1.00000
    145     -13.4652      1.00000
    146     -13.4573      1.00000
    147     -13.4563      1.00000
    148     -13.4533      1.00000
    149     -13.4498      1.00000
    150     -13.4477      1.00000
    151     -13.4352      1.00000
    152     -13.4287      1.00000
    153     -13.4255      1.00000
    154     -13.4251      1.00000
    155     -13.4200      1.00000
    156     -13.4170      1.00000
    157     -13.4082      1.00000
    158     -13.4070      1.00000
    159     -13.3958      1.00000
    160     -13.3937      1.00000
    161     -13.3901      1.00000
    162     -13.3847      1.00000
    163     -13.3841      1.00000
    164     -13.3792      1.00000
    165     -13.3750      1.00000
    166     -13.3731      1.00000
    167     -13.3722      1.00000
    168     -13.3700      1.00000
    169     -13.3558      1.00000
    170     -13.3526      1.00000
    171     -13.3491      1.00000
    172     -13.3372      1.00000
    173     -13.3337      1.00000
    174     -13.3195      1.00000
    175     -13.3040      1.00000
    176     -13.2994      1.00000
    177     -11.5759      1.00000
    178     -11.4696      1.00000
    179     -11.3956      1.00000
    180     -11.3697      1.00000
    181     -10.9638      1.00000
    182     -10.9548      1.00000
    183     -10.8617      1.00000
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 Fermi energy:        -1.2542468052

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7819      1.00000
      2     -23.7489      1.00000
      3     -23.7183      1.00000
      4     -23.6899      1.00000
      5     -23.5875      1.00000
      6     -23.5835      1.00000
      7     -23.5543      1.00000
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    595       8.8829      0.00000
    596       8.9860      0.00000
    597       9.0102      0.00000
    598       9.0823      0.00000
    599       9.1171      0.00000
    600       9.1256      0.00000
    601       9.1721      0.00000
    602       9.2043      0.00000
    603       9.2374      0.00000
    604       9.2478      0.00000
    605       9.2692      0.00000
    606       9.2719      0.00000
    607       9.2895      0.00000
    608       9.2953      0.00000
    609       9.3322      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4005      0.00000
    613       9.4109      0.00000
    614       9.4167      0.00000
    615       9.4179      0.00000
    616       9.4377      0.00000
    617       9.4745      0.00000
    618       9.5003      0.00000
    619       9.5060      0.00000
    620       9.5443      0.00000
    621       9.5850      0.00000
    622       9.6045      0.00000
    623       9.6193      0.00000
    624       9.6409      0.00000
    625       9.6644      0.00000
    626       9.6839      0.00000
    627       9.7024      0.00000
    628       9.7298      0.00000
    629       9.7410      0.00000
    630       9.7595      0.00000
    631       9.7783      0.00000
    632       9.7869      0.00000
    633       9.8016      0.00000
    634       9.8080      0.00000
    635       9.8162      0.00000
    636       9.8228      0.00000
    637       9.8366      0.00000
    638       9.8527      0.00000
    639       9.8720      0.00000
    640       9.8969      0.00000
    641       9.9326      0.00000
    642       9.9404      0.00000
    643       9.9539      0.00000
    644       9.9824      0.00000
    645       9.9936      0.00000
    646      10.0653      0.00000
    647      10.0952      0.00000
    648      10.1046      0.00000
    649      10.1298      0.00000
    650      10.1339      0.00000
    651      10.1829      0.00000
    652      10.2014      0.00000
    653      10.2168      0.00000
    654      10.2399      0.00000
    655      10.2634      0.00000
    656      10.2665      0.00000
    657      10.3189      0.00000
    658      10.3244      0.00000
    659      10.3306      0.00000
    660      10.3384      0.00000
    661      10.3632      0.00000
    662      10.3659      0.00000
    663      10.3878      0.00000
    664      10.3978      0.00000
    665      10.4216      0.00000
    666      10.4329      0.00000
    667      10.5057      0.00000
    668      10.5242      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5652      0.00000
    672      10.5708      0.00000
    673      10.5769      0.00000
    674      10.5986      0.00000
    675      10.6134      0.00000
    676      10.6180      0.00000
    677      10.6560      0.00000
    678      10.6768      0.00000
    679      10.6877      0.00000
    680      10.7038      0.00000
    681      10.7130      0.00000
    682      10.7188      0.00000
    683      10.7563      0.00000
    684      10.7694      0.00000
    685      10.8148      0.00000
    686      10.8716      0.00000
    687      10.8952      0.00000
    688      10.8960      0.00000
    689      10.9191      0.00000
    690      10.9432      0.00000
    691      10.9482      0.00000
    692      10.9638      0.00000
    693      10.9703      0.00000
    694      11.0069      0.00000
    695      11.0171      0.00000
    696      11.0316      0.00000
    697      11.0391      0.00000
    698      11.0529      0.00000
    699      11.1302      0.00000
    700      11.1795      0.00000
    701      11.1818      0.00000
    702      11.1990      0.00000
    703      11.2145      0.00000
    704      11.2257      0.00000
    705      11.2401      0.00000
    706      11.2741      0.00000
    707      11.2766      0.00000
    708      11.3137      0.00000
    709      11.3513      0.00000
    710      11.3831      0.00000
    711      11.4060      0.00000
    712      11.4180      0.00000
    713      11.4280      0.00000
    714      11.4305      0.00000
    715      11.4741      0.00000
    716      11.4886      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5399      0.00000
    721      11.5534      0.00000
    722      11.6021      0.00000
    723      11.6072      0.00000
    724      11.6361      0.00000
    725      11.6525      0.00000
    726      11.6590      0.00000
    727      11.6784      0.00000
    728      11.6947      0.00000
    729      11.7543      0.00000
    730      11.7574      0.00000
    731      11.8080      0.00000
    732      11.8196      0.00000
    733      11.8447      0.00000
    734      11.8573      0.00000
    735      11.8598      0.00000
    736      11.8615      0.00000
    737      11.8717      0.00000
    738      11.8775      0.00000
    739      11.9167      0.00000
    740      11.9314      0.00000
    741      11.9417      0.00000
    742      11.9579      0.00000
    743      11.9659      0.00000
    744      11.9726      0.00000
    745      12.0022      0.00000
    746      12.0055      0.00000
    747      12.0200      0.00000
    748      12.0275      0.00000
    749      12.0378      0.00000
    750      12.0431      0.00000
    751      12.0626      0.00000
    752      12.0837      0.00000
    753      12.0931      0.00000
    754      12.0990      0.00000
    755      12.1301      0.00000
    756      12.1400      0.00000
    757      12.1569      0.00000
    758      12.1637      0.00000
    759      12.1740      0.00000
    760      12.2128      0.00000
    761      12.2226      0.00000
    762      12.2267      0.00000
    763      12.2387      0.00000
    764      12.2431      0.00000
    765      12.2714      0.00000
    766      12.2784      0.00000
    767      12.3087      0.00000
    768      12.3701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.050  -0.147  -0.768  -0.056   0.135  -0.028   0.001   0.012  -0.009   0.028  -0.005   0.008
  0.050   2.583  -0.011  -0.056  -0.607   0.007  -0.073   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.768  -0.056   0.135   0.790   0.063  -0.122   0.032   0.001  -0.010   0.006  -0.025   0.004  -0.007
 -0.056  -0.607   0.007   0.063   0.642  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.028  -0.073   0.043   0.032   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.303
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.957
--------------------------------------------------
tot        238.817 628.522   6.281 873.621



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.239
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    175.8649: real time    177.1675
    FORNL :  cpu time      1.9356: real time      1.9475
    STRESS:  cpu time      5.9175: real time      5.9539
    FORCOR:  cpu time      3.5723: real time      3.5925
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.54921-13340.59923-14528.29376   331.33905  -223.18933   894.61972
  Hartree  8697.75085  9746.00382  8669.70469   208.00773  -170.41517   710.47923
  E(xc)   -3261.09376 -3257.02110 -3259.95574    -0.99657    -0.05647     0.28542
  Local  -10023.58223-12225.42804 -9961.28296  -534.60069   398.19369 -1601.46988
  n-local  -530.36111  -581.85598  -550.34261    13.06603     0.02792    -3.27583
  augment   651.95664   657.59057   653.56165    -3.82469     0.21733    -0.83997
  Kinetic 19621.56228 19629.89991 19621.20876   -10.59109     7.46520    -1.49655
  Fock    -3082.96302 -3078.52162 -3082.25719     0.35505    -1.32876     0.93291
  -------------------------------------------------------------------------------------
  Total     -49.05919   -52.71129   -40.43679     2.75482    10.91440    -0.76494
  in kB     -25.93468   -27.86533   -21.37654     1.45631     5.76980    -0.40438
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.349E+01 -.103E+02 0.314E+02   -.386E+01 0.106E+02 -.308E+02   0.278E+00 -.212E+00 -.438E+00
   0.226E+01 -.581E+01 0.206E+02   -.261E+01 0.556E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.137E+00 0.759E+01 0.279E+02   -.856E-01 -.837E+01 -.275E+02   -.249E-01 0.564E+00 -.278E+00
   -.317E+01 -.110E+02 0.312E+02   0.270E+01 0.105E+02 -.306E+02   0.338E+00 0.328E+00 -.397E+00
   0.422E+01 -.686E+01 0.316E+02   -.450E+01 0.664E+01 -.309E+02   0.208E+00 0.163E+00 -.455E+00
   0.528E+01 0.337E+01 0.237E+02   -.558E+01 -.332E+01 -.232E+02   0.222E+00 -.280E-01 -.392E+00
   0.147E+01 -.571E+01 0.287E+02   -.198E+01 0.532E+01 -.281E+02   0.365E+00 0.283E+00 -.387E+00
   0.178E+02 -.166E+02 0.264E+02   -.177E+02 0.158E+02 -.259E+02   -.103E+00 0.570E+00 -.345E+00
   0.183E+00 0.186E+01 -.191E+02   0.585E-01 -.155E+01 0.187E+02   -.179E+00 -.236E+00 0.256E+00
   -.971E+00 0.874E+01 -.275E+02   0.123E+01 -.843E+01 0.270E+02   -.193E+00 -.231E+00 0.339E+00
   -.287E+01 0.674E+01 -.285E+02   0.317E+01 -.670E+01 0.278E+02   -.220E+00 -.369E-01 0.511E+00
   -.366E+01 0.475E+01 -.258E+02   0.398E+01 -.450E+01 0.252E+02   -.233E+00 -.185E+00 0.405E+00
   -.693E+01 0.262E+01 -.224E+02   0.730E+01 -.226E+01 0.219E+02   -.275E+00 -.262E+00 0.342E+00
   -.150E+02 0.156E+02 -.480E+02   0.152E+02 -.152E+02 0.476E+02   -.164E+00 -.331E+00 0.268E+00
   -.416E+01 0.740E+01 -.266E+02   0.450E+01 -.715E+01 0.260E+02   -.253E+00 -.191E+00 0.412E+00
   -.275E+01 -.117E+02 -.335E+02   0.315E+01 0.114E+02 0.328E+02   -.291E+00 0.220E+00 0.523E+00
   -.134E+02 -.489E+01 -.567E+01   0.126E+02 0.454E+01 0.481E+01   0.884E+00 0.390E+00 0.893E+00
   -.112E+02 -.782E+01 -.686E+01   0.104E+02 0.713E+01 0.601E+01   0.765E+00 0.751E+00 0.890E+00
   -.122E+02 -.719E+01 -.600E+01   0.115E+02 0.645E+01 0.522E+01   0.795E+00 0.801E+00 0.810E+00
   -.113E+02 -.755E+01 -.463E+01   0.108E+02 0.692E+01 0.395E+01   0.546E+00 0.688E+00 0.708E+00
   -.119E+02 -.571E+01 -.635E+01   0.119E+02 0.616E+01 0.607E+01   0.439E-01 -.452E+00 0.287E+00
   -.122E+02 -.611E+01 -.520E+01   0.114E+02 0.548E+01 0.441E+01   0.786E+00 0.689E+00 0.824E+00
   -.113E+02 -.677E+01 -.573E+01   0.106E+02 0.614E+01 0.502E+01   0.802E+00 0.691E+00 0.730E+00
   0.127E+02 0.818E+01 0.646E+01   -.120E+02 -.752E+01 -.565E+01   -.795E+00 -.720E+00 -.845E+00
   0.128E+02 0.542E+01 0.560E+01   -.121E+02 -.482E+01 -.482E+01   -.805E+00 -.661E+00 -.807E+00
   0.147E+02 0.722E+01 0.905E+01   -.141E+02 -.652E+01 -.872E+01   -.561E+00 -.766E+00 -.334E+00
   0.130E+02 0.864E+01 0.566E+01   -.123E+02 -.797E+01 -.478E+01   -.773E+00 -.729E+00 -.909E+00
   0.116E+02 0.702E+01 0.494E+01   -.107E+02 -.633E+01 -.420E+01   -.851E+00 -.751E+00 -.766E+00
   0.961E+01 0.239E+01 0.269E+01   -.884E+01 -.176E+01 -.187E+01   -.812E+00 -.684E+00 -.860E+00
   0.116E+02 0.693E+01 0.719E+01   -.108E+02 -.626E+01 -.637E+01   -.884E+00 -.729E+00 -.856E+00
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   -.106E+03 0.407E+02 -.890E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.282E+01
   -.672E+02 0.126E+03 0.439E+02   0.880E+02 -.134E+03 -.411E+02   -.169E+02 0.624E+01 -.225E+01
   -.109E+03 0.420E+02 -.522E+01   0.129E+03 -.489E+02 0.881E+01   -.162E+02 0.561E+01 -.290E+01
   -.109E+03 0.413E+02 -.430E+01   0.129E+03 -.478E+02 0.769E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.896E+01   0.127E+03 -.490E+02 0.124E+02   -.163E+02 0.536E+01 -.276E+01
   -.110E+03 0.444E+02 -.472E+01   0.131E+03 -.513E+02 0.815E+01   -.167E+02 0.560E+01 -.276E+01
   -.109E+03 0.445E+02 -.636E+01   0.129E+03 -.504E+02 0.957E+01   -.162E+02 0.479E+01 -.258E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.528E+02 -.246E+02   0.170E+02 -.472E+01 0.245E+01
   0.110E+03 -.356E+02 0.442E+01   -.129E+03 0.419E+02 -.804E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.394E+02 0.708E+01   -.128E+03 0.460E+02 -.104E+02   0.163E+02 -.539E+01 0.265E+01
   0.108E+03 -.430E+02 0.604E+01   -.128E+03 0.494E+02 -.959E+01   0.163E+02 -.517E+01 0.286E+01
   0.105E+03 -.447E+02 0.926E+01   -.125E+03 0.514E+02 -.128E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.393E+02 0.111E+01   -.125E+03 0.466E+02 -.429E+01   0.161E+02 -.595E+01 0.256E+01
   0.106E+03 -.411E+02 0.595E+01   -.127E+03 0.477E+02 -.930E+01   0.163E+02 -.534E+01 0.270E+01
   0.104E+03 -.465E+02 0.428E+01   -.124E+03 0.531E+02 -.782E+01   0.161E+02 -.536E+01 0.285E+01
   -.680E+02 -.564E+02 0.744E+02   0.821E+02 0.625E+02 -.881E+02   -.114E+02 -.497E+01 0.111E+02
   -.722E+02 -.473E+02 0.732E+02   0.860E+02 0.537E+02 -.867E+02   -.112E+02 -.517E+01 0.109E+02
   -.728E+02 -.356E+02 0.720E+02   0.868E+02 0.428E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.739E+02 -.485E+02 0.780E+02   0.873E+02 0.555E+02 -.914E+02   -.109E+02 -.570E+01 0.109E+02
   -.764E+02 -.523E+02 0.739E+02   0.901E+02 0.586E+02 -.870E+02   -.111E+02 -.514E+01 0.106E+02
   -.759E+02 -.453E+02 0.739E+02   0.898E+02 0.517E+02 -.877E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.718E+02   0.872E+02 0.514E+02 -.850E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.512E+02 0.778E+02   0.882E+02 0.585E+02 -.911E+02   -.115E+02 -.589E+01 0.108E+02
   0.780E+02 0.456E+02 -.725E+02   -.922E+02 -.523E+02 0.861E+02   0.115E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.734E+02 0.510E+02 -.729E+02   -.874E+02 -.577E+02 0.864E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.742E+02   -.866E+02 -.560E+02 0.875E+02   0.112E+02 0.552E+01 -.108E+02
   0.722E+02 0.463E+02 -.751E+02   -.858E+02 -.532E+02 0.887E+02   0.110E+02 0.565E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.949E+02   0.116E+02 0.529E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.541E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.742E+02 0.455E+02 -.771E+02   -.881E+02 -.521E+02 0.907E+02   0.112E+02 0.531E+01 -.110E+02
   -.304E+02 -.206E+02 -.150E+02   0.307E+02 0.199E+02 0.156E+02   -.123E+00 0.700E+00 -.333E+00
 -----------------------------------------------------------------------------------------------
   0.150E+00 -.171E+01 0.154E+01   -.679E-12 0.412E-12 0.764E-12   0.370E+00 0.101E+01 -.105E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60101      2.72337      4.97653         0.003328      0.017657     -0.006688
      1.60909     -1.00050     11.88465        -0.002759     -0.000441      0.002474
      1.85682     10.11311      4.95422         0.015116     -0.008958      0.000578
     -0.22349      6.48537     11.87392        -0.016189     -0.007758      0.001361
     10.92746      2.64911      4.98939         0.000335      0.000053      0.002430
      8.95078     -0.96440     11.85217         0.002904      0.011725     -0.006356
      9.10072     10.12901      4.99055        -0.009868     -0.007074      0.002703
      7.20341      6.46378     11.84109         0.020605     -0.011847      0.003218
     -0.06643      1.22811      1.91954        -0.002608     -0.004107      0.007954
     -2.03761     -2.43416      8.79695         0.000131      0.001622      0.000261
     -1.86951      8.70560      1.87704         0.001289     -0.003830      0.000818
     -3.84800      5.08539      8.77785         0.002349     -0.000872     -0.005339
      7.27288      1.22751      1.91957         0.003050      0.000846      0.002287
      5.29589     -2.40740      8.81941         0.001581      0.001401      0.006527
      5.46977      8.73374      1.89161         0.001015     -0.001214     -0.002016
      3.48257      5.02353      8.76682         0.003618     -0.014521      0.001789
      1.85231     -5.25367     12.34295        -0.004138     -0.002006      0.002955
      2.03416      5.95003      5.47034         0.000091      0.001860      0.000617
      0.05577      2.29424     12.33848         0.001496     -0.000403     -0.000812
     11.18751     -1.59428      5.45766        -0.001329      0.001819      0.000529
      9.20406     -5.19881     12.34828         0.000779      0.000953     -0.001902
      9.36254      5.93553      5.46129         0.000729      0.001553      0.000605
      7.38042      2.28258     12.34202        -0.001756      0.000619     -0.002241
     -0.29725      5.45098      1.41738         0.000073     -0.000663     -0.001856
     -2.27934      1.81256      8.29904         0.000595     -0.001033      0.001523
     -2.12615     12.95748      1.38705        -0.001763     -0.001200     -0.002435
     -4.09185      9.30096      8.30038        -0.000394      0.001689     -0.000729
      7.02068      5.44418      1.42752         0.000392      0.000127      0.001588
      5.04322      1.78402      8.30253         0.000720     -0.001683     -0.003578
      5.22530     12.96465      1.41873        -0.001957      0.000839     -0.000902
      3.23922      9.36062      8.26714         0.003365      0.005075      0.003069
      3.82977      5.40113      1.17140        -0.000624     -0.005291      0.005894
      1.84172      1.76402      8.06184         0.002673     -0.001540     -0.002953
      2.02999     12.89980      1.17066        -0.004125      0.001343      0.001782
      0.03114      9.28726      8.03944         0.001149      0.000239      0.004166
     11.15911      5.39676      1.16954         0.002092      0.001879     -0.005226
      9.18551      1.74732      8.06227         0.000490      0.002941      0.000813
      9.34528     12.91571      1.16308        -0.000542      0.000427     -0.003340
      7.36831      9.24438      8.05971         0.000879      0.001813     -0.000321
     -0.28734     -1.50779      5.71822         0.002075     -0.005930     -0.006888
     -2.26872     -5.16991     12.56620        -0.001249      0.000185     -0.001906
     -2.09506      5.98919      5.70415         0.002389      0.004946     -0.001720
     -4.07434      2.33718     12.58279        -0.001137     -0.002062     -0.001056
      7.11601     -1.53051      5.71474        -0.002941      0.001039      0.000319
      5.03192     -5.17111     12.60254        -0.001370      0.003684      0.003032
      5.22864      5.98504      5.71274        -0.000058      0.000101      0.000242
      3.24885      2.33982     12.58236        -0.000132      0.000676     -0.001693
      3.77182      2.42979      1.05683        -0.005116      0.000101      0.003958
      1.74578     -1.22265      8.03013         0.001572     -0.005460     -0.000418
      1.97552      9.92525      1.07353        -0.002749     -0.001462     -0.001469
     -0.01721      6.29896      7.95654         0.001755      0.000969      0.000687
     11.09636      2.40101      1.08235         0.000687      0.000253     -0.002153
      9.17041     -1.23116      7.96648         0.000105      0.003330      0.002011
      9.30243      9.92688      1.07446         0.003638      0.001481     -0.004015
      7.31464      6.26826      7.95585        -0.000268      0.006045     -0.000344
     -0.23103      1.46966      5.80858        -0.005866      0.001932      0.005584
     -2.22340     -2.18832     12.67804         0.000511     -0.004049      0.000572
     -2.04988      8.96780      5.80488         0.003918     -0.001707     -0.001508
     -4.02354      5.31449     12.67758        -0.006841     -0.002474      0.005005
      7.09013      1.45142      5.81536        -0.000582     -0.000877     -0.002087
      5.09878     -2.19360     12.69109         0.000620      0.000669      0.002511
      5.29471      8.96887      5.79824        -0.002922      0.000839      0.002424
      3.29234      5.31726     12.68295        -0.003810     -0.003400     -0.004256
      3.62109     -0.19511      2.67172        -0.002695     -0.005722     -0.003569
      1.63219     -3.85307      9.63574        -0.004432     -0.000734      0.003130
      1.83263      7.31835      2.74328        -0.000041     -0.000820     -0.000519
     -0.15133      3.69260      9.62353        -0.001816     -0.005052      0.003401
     10.95637     -0.20603      2.74599        -0.000043     -0.000345     -0.001597
      8.98306     -3.84246      9.60592         0.001565      0.002647      0.000348
      9.15694      7.31524      2.74329         0.002862      0.001202      0.001700
      7.17390      3.65763      9.62506         0.000226      0.002851     -0.000451
     -0.09178      4.07442      4.13657         0.000022      0.001768     -0.002624
     -2.07531      0.42332     11.01212         0.000987     -0.001517      0.000225
     -1.95480     11.56581      4.10653         0.003902      0.004839      0.013571
     -3.87926      7.92487     11.01265        -0.001131     -0.001832     -0.002459
      7.22681      4.06255      4.14474         0.003220     -0.000158      0.000229
      5.24733      0.41349     11.02121        -0.000647      0.002615     -0.000191
      5.48157     11.57352      4.12488        -0.000922     -0.000920      0.001928
      3.40199      7.93194     11.02856        -0.004528      0.002334      0.002251
     -1.79933     -1.97695      5.84234        -0.000057      0.002244     -0.002860
     -3.79746     -5.62075     12.70098         0.000225      0.002065     -0.001959
     -3.62019      5.54644      5.84214         0.002748      0.003477     -0.001580
     -5.60124      1.89640     12.71972         0.001416     -0.001307     -0.001352
      5.59870     -2.02268      5.87349         0.000818      0.005379      0.005219
      3.51792     -5.63811     12.73323        -0.004734      0.001358      0.003862
      3.69993      5.54750      5.85409        -0.000550     -0.000721     -0.001905
      1.72285      1.90029     12.71929         0.000777     -0.000338      0.000056
      5.35598      5.84029      1.03662         0.001887     -0.000259      0.002199
      3.37529      2.17832      7.92498        -0.000550      0.000544     -0.001542
      3.55345     13.34660      1.04554        -0.001075      0.001093      0.000939
      1.56736      9.70893      7.91095         0.001737      0.002415      0.007457
     12.68504      5.83992      1.03343         0.000162      0.002252     -0.000932
     10.70497      2.20706      7.91217         0.001362      0.001467     -0.000295
     10.86853     13.36633      1.01104        -0.003673     -0.002020     -0.004208
      8.89153      9.69150      7.92608        -0.001956      0.000150     -0.002142
      3.88846      1.36637      2.28660        -0.004586     -0.001013      0.004960
      1.83591     -2.26277      9.26443        -0.002872     -0.001765      0.002348
      2.09993      8.88348      2.31347         0.001737     -0.002056     -0.002197
      0.10231      5.26467      9.20469         0.001461     -0.001456     -0.001758
     11.22388      1.36189      2.31945        -0.001149      0.000648     -0.000073
      9.28201     -2.28417      9.20117         0.003453      0.003749      0.000856
      9.42006      8.88229      2.31306         0.000905     -0.001557     -0.000294
      7.44070      5.22154      9.19158        -0.000572     -0.000970      0.000726
     -0.34733      2.50714      4.56534        -0.001695      0.003448     -0.000361
     -2.34182     -1.14275     11.44180         0.003001     -0.001148      0.001181
     -2.18838     10.01599      4.56008         0.004221      0.002922     -0.002091
     -4.15996      6.36452     11.44716         0.001382     -0.003702     -0.002849
      6.96519      2.49612      4.57793         0.002029     -0.000199     -0.001261
      4.97402     -1.15062     11.45299        -0.001960      0.001655      0.000179
      5.18793     10.01460      4.56018        -0.000566     -0.000457     -0.001624
      3.17990      6.37482     11.43848        -0.004772     -0.000046     -0.002286
      5.03492      2.33469      0.10817        -0.004510     -0.007466      0.003709
      3.05208     -1.33912      7.11618        -0.000904     -0.007001     -0.000632
      3.23507      9.86114      0.11183        -0.000739      0.000604     -0.000987
      1.25101      6.22377      7.00358         0.002022      0.000726      0.000871
     12.34645      2.28701      0.09998        -0.003285     -0.002223      0.000736
     10.41846     -1.32824      6.99599         0.003432      0.004879     -0.003900
     10.56421      9.84492      0.11595        -0.002957      0.000635      0.003056
      8.56966      6.20032      6.98958         0.001117     -0.000353     -0.000300
     -1.48900      1.54643      6.76946         0.001906      0.001358     -0.001468
     -3.48375     -2.11908     13.64098         0.000080     -0.003115     -0.002734
     -3.30619      9.04824      6.76594         0.005521      0.003788     -0.001393
     -5.28847      5.38490     13.63389         0.001322     -0.001292     -0.003679
      5.82062      1.51106      6.76686         0.002154     -0.001841     -0.003370
      3.84564     -2.12509     13.65880        -0.000018      0.002582     -0.001347
      4.02632      9.06407      6.75277         0.000453      0.000308     -0.000054
      2.03030      5.41505     13.63385        -0.003253     -0.002735     -0.000705
      4.85574     -1.08445      2.12057        -0.001407     -0.002999     -0.002108
      2.87847     -4.67354      8.97129        -0.000434     -0.003462      0.005309
      3.05828      6.44509      2.12035         0.003477     -0.004658      0.002589
      1.08671      2.83980      8.98806         0.001891     -0.000610      0.002221
     12.18311     -1.07387      2.11503        -0.000890      0.001238      0.000946
     10.19296     -4.74761      9.00894         0.000014      0.002156     -0.000493
     10.38384      6.43906      2.11813        -0.000062      0.000906      0.000354
      8.40362      2.78122      9.01416         0.004388      0.000572     -0.002006
     -1.32334      4.94196      4.75729         0.001233      0.003968     -0.002504
     -3.30701      1.28898     11.63575        -0.001482     -0.002595      0.000561
     -3.09764     12.48961      4.77181         0.001113      0.004730     -0.001823
     -5.10195      8.81400     11.62590        -0.000814     -0.003767      0.002505
      5.99443      4.93021      4.76941        -0.000499     -0.001309     -0.001903
      4.02198      1.29463     11.63527         0.001066      0.002407     -0.004030
      4.28022     12.47597      4.75481        -0.002364     -0.004547      0.002119
      2.20831      8.81297     11.65100        -0.004546     -0.000162      0.003280
      3.68830     -0.20627      4.29665        -0.003602     -0.002454      0.001652
      1.73645     -3.92547     11.22744        -0.004705     -0.001126      0.004152
      1.91987      7.27878      4.34293        -0.000888      0.001030     -0.000315
     -0.06107      3.63306     11.22119         0.001405      0.000764     -0.003257
     11.04461     -0.25947      4.34238        -0.000724      0.000671      0.000504
      9.03399     -3.90840     11.20794         0.000850      0.001954     -0.001836
      9.24526      7.27033      4.34139         0.000144      0.001843     -0.002327
      7.25148      3.61882     11.22437        -0.001213      0.000761     -0.001313
     -0.17419      4.11584      2.53718        -0.000024     -0.000658     -0.000009
     -2.15705      0.47462      9.41419        -0.000165     -0.001376      0.001646
     -2.02239     11.62986      2.51857        -0.002319     -0.000874     -0.006051
     -3.95913      7.96530      9.41522        -0.000351      0.000543      0.000399
      7.13545      4.10729      2.54643         0.001858      0.000463     -0.000401
      5.16597      0.45093      9.42181         0.000440     -0.000348     -0.002366
      5.38062     11.62562      2.52870        -0.003643      0.002103      0.000272
      3.39983      8.03483      9.43009         0.002285      0.006580      0.004378
      3.66930      3.89044      1.75680        -0.000049     -0.001758      0.003469
      1.65377      0.26437      8.66984         0.000667     -0.000958     -0.003455
      1.85993     11.39816      1.76308        -0.000643     -0.001716     -0.001131
     -0.13288      7.78124      8.62707         0.001950      0.000244      0.002561
     11.01468      3.87993      1.74368         0.002845     -0.002184      0.001383
      9.06089      0.23671      8.65270         0.000820     -0.001823     -0.001028
      9.19857     11.40718      1.74574        -0.002083      0.000184     -0.001996
      7.20220      7.73876      8.64863        -0.000733     -0.001389     -0.001883
     -0.12187     -0.00638      5.12676        -0.001846      0.002971     -0.000197
     -2.12250     -3.66068     11.98525         0.004917     -0.000267      0.000563
     -1.93415      7.50061      5.11938         0.001410      0.004773     -0.000055
     -3.90828      3.84478     11.99586         0.000799     -0.003513     -0.001775
      7.20572     -0.02162      5.12598         0.005826     -0.001419     -0.001272
      5.20178     -3.67188     12.00887        -0.003944     -0.001585      0.002332
      5.38830      7.49288      5.12585         0.000375     -0.000069     -0.000504
      3.40338      3.85218     11.99437        -0.001426      0.001769     -0.001920
      1.31253      4.54337      4.73283         0.000794      0.002362     -0.000300
     -0.66948      0.88840     11.60528        -0.000230     -0.000614      0.000342
     -0.49647     11.99483      4.68008        -0.001192      0.003902     -0.008941
     -2.47049      8.37471     11.61154         0.000180     -0.002291      0.000460
      8.63572      4.52854      4.72891        -0.001405      0.000542     -0.000093
      6.65753      0.87382     11.60810        -0.001457      0.001178     -0.002822
      6.89395     12.02065      4.71629        -0.003022      0.001443      0.000581
      4.83998      8.41234     11.59301        -0.002795      0.001611      0.004608
      2.21092     -0.67551      2.12426        -0.002426     -0.000750      0.001445
      0.23501     -4.33214      9.03732        -0.000476      0.001580      0.003232
      0.42301      6.85646      2.15622         0.002747     -0.002154     -0.001910
     -1.55442      3.21993      9.03210         0.001439     -0.000890      0.001115
      9.54760     -0.66301      2.15276        -0.000365      0.001615      0.000202
      7.56706     -4.28336      9.01288         0.001594      0.008954     -0.005508
      7.74725      6.85072      2.15919         0.001002      0.000564      0.000433
      5.76721      3.19333      9.03096         0.001651     -0.001429     -0.002448
      1.17126      1.76880      6.57748         0.000381      0.003459     -0.000524
     -0.82431     -1.88708     13.45073        -0.000836     -0.002965      0.002420
     -0.64812      9.31007      6.55690         0.005679      0.002752      0.005246
     -2.62962      5.63327     13.45466        -0.000049     -0.002307     -0.001477
      8.48540      1.75560      6.59026         0.001257      0.003431      0.000881
      6.50466     -1.89023     13.44978         0.000168     -0.000386      0.001791
      6.68498      9.27196      6.58186        -0.000691     -0.001443     -0.003298
      4.68859      5.64822     13.44231        -0.004755      0.002187     -0.000041
      2.37377      2.11337      0.29138        -0.001198     -0.001750      0.000697
      0.39078     -1.53410      7.19775        -0.003667     -0.000520     -0.000906
      0.57591      9.61739      0.30540         0.001916     -0.001977      0.000813
     -1.40849      5.97649      7.18162         0.004675      0.000163     -0.000141
      9.69829      2.09333      0.31328        -0.003368      0.002318      0.001955
      7.77563     -1.54101      7.19652         0.002276      0.000364      0.001870
      7.90298      9.62599      0.30190        -0.000005      0.000793     -0.000568
      5.91089      5.96302      7.19214         0.001038     -0.001666     -0.001679
      3.85275     -1.58040      5.49156        -0.000220      0.000193      0.001660
 -----------------------------------------------------------------------------------
    total drift:                                0.020491     -0.066908      0.002121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19186153 eV

  energy  without entropy=    -2095.16365205  energy(sigma->0) =    -2095.17775679

 d Force = 0.2093556E-03[ 0.185E-03, 0.233E-03]  d Energy = 0.2097165E-03-0.361E-06
 d Force =-0.2427678E-01[-0.246E-01,-0.239E-01]  d Ewald  =-0.2427723E-01 0.456E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      7.7156: real time      7.7603


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.291E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3101
 eigenvalue spectrum of G is  3.5300  0.3135  0.0866


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.2447: real time      0.2504
    FEWALD:  cpu time      0.2337: real time      0.2349
    ORTHCH:  cpu time      5.4309: real time      5.4626
    POTLOK:  cpu time      7.5076: real time      7.5515
    EDDIAG:  cpu time     93.2588: real time     93.9134
    CHARGE:  cpu time      0.2542: real time      0.2558
 writing wavefunctions
     LOOP+:  cpu time   1826.8422: real time   1846.3256


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2461
    SETDIJ:  cpu time      2.6930: real time      2.7055
    TRIAL :  cpu time     86.6896: real time     87.2184
    CORREC:  cpu time     87.3118: real time     87.7756
    CHARGE:  cpu time      0.2616: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    177.2153: real time    178.2236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8480851E-03  (-0.7573032E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855959 magnetization       3.5728308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.48634321
  -exchange      EXHF   =      4799.98341806
  -V(xc)+E(xc)   XCENC  =      1967.01215384
  PAW double counting   =    318906.92436770  -318029.41089478
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.24477706
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19101292 eV

  energy without entropy =    -2095.16280344  energy(sigma->0) =    -2095.17690818
  exchange ACFDT corr.  =        -0.62190253  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6945: real time      2.7045
    TRIAL :  cpu time     85.5583: real time     85.9996
    CORREC:  cpu time     87.2966: real time     87.7822
    CHARGE:  cpu time      0.2568: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    176.0506: real time    177.0027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7620431E-03  (-0.1643574E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855641 magnetization       3.5728130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.52302250
  -exchange      EXHF   =      4799.98382408
  -V(xc)+E(xc)   XCENC  =      1967.01243860
  PAW double counting   =    318908.36811132  -318030.85501656
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20917242
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19177496 eV

  energy without entropy =    -2095.16356548  energy(sigma->0) =    -2095.17767022
  exchange ACFDT corr.  =        -0.62200199  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2404: real time      0.2418
    SETDIJ:  cpu time      2.6966: real time      2.7074
    TRIAL :  cpu time     85.4758: real time     85.9257
    CORREC:  cpu time     87.1278: real time     87.5638
    CHARGE:  cpu time      0.2602: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    175.8018: real time    176.7139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644132E-03  (-0.2546464E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855978 magnetization       3.5728083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.52201968
  -exchange      EXHF   =      4799.98356787
  -V(xc)+E(xc)   XCENC  =      1967.01223492
  PAW double counting   =    318908.32141271  -318030.80784004
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21035768
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19193937 eV

  energy without entropy =    -2095.16372989  energy(sigma->0) =    -2095.17783463
  exchange ACFDT corr.  =        -0.62197965  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2409: real time      0.2422
    SETDIJ:  cpu time      2.6945: real time      2.7047
    TRIAL :  cpu time     85.6856: real time     86.1269
    CORREC:  cpu time     87.1593: real time     87.6272
    CHARGE:  cpu time      0.2600: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    176.0412: real time    176.9760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2545151E-04  (-0.6019090E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856049 magnetization       3.5728120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.51992473
  -exchange      EXHF   =      4799.98378958
  -V(xc)+E(xc)   XCENC  =      1967.01229076
  PAW double counting   =    318908.21259051  -318030.69894825
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21282522
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19196482 eV

  energy without entropy =    -2095.16375534  energy(sigma->0) =    -2095.17786008
  exchange ACFDT corr.  =        -0.62197082  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2437
    SETDIJ:  cpu time      2.6928: real time      2.7031
    TRIAL :  cpu time     85.7893: real time     86.2376
    CORREC:  cpu time     87.2788: real time     87.7177
    CHARGE:  cpu time      0.2537: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    176.2685: real time    177.1708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6016512E-05  (-0.1480669E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856081 magnetization       3.5728138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.52102751
  -exchange      EXHF   =      4799.98398800
  -V(xc)+E(xc)   XCENC  =      1967.01235975
  PAW double counting   =    318908.50341760  -318030.98973617
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21203503
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19197084 eV

  energy without entropy =    -2095.16376136  energy(sigma->0) =    -2095.17786610
  exchange ACFDT corr.  =        -0.62197039  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2432
    SETDIJ:  cpu time      2.6897: real time      2.6999
    TRIAL :  cpu time     85.4743: real time     85.9218
    CORREC:  cpu time     88.3965: real time     89.2141
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    177.0607: real time    178.3516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477251E-05  (-0.4922038E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856087 magnetization       3.5728135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.52130957
  -exchange      EXHF   =      4799.98403137
  -V(xc)+E(xc)   XCENC  =      1967.01237055
  PAW double counting   =    318908.81697425  -318031.30330291
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21179854
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19197232 eV

  energy without entropy =    -2095.16376284  energy(sigma->0) =    -2095.17786758
  exchange ACFDT corr.  =        -0.62196970  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2457
    SETDIJ:  cpu time      2.6898: real time      2.7000
    TRIAL :  cpu time     89.8301: real time     90.3157
    CORREC:  cpu time     87.0254: real time     87.4718
    EDDIAG:  cpu time     83.1300: real time     83.5754
    CHARGE:  cpu time      0.2926: real time      0.2940
    --------------------------------------------
      LOOP:  cpu time    263.2239: real time    264.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4896137E-06  (-0.2106027E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856072 magnetization       3.5728125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.71844709
  -Hartree energ DENC   =    -27113.52113719
  -exchange      EXHF   =      4799.98402529
  -V(xc)+E(xc)   XCENC  =      1967.01235814
  PAW double counting   =    318908.99555321  -318031.48188282
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21194610
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19197281 eV

  energy without entropy =    -2095.16376333  energy(sigma->0) =    -2095.17786807
  exchange ACFDT corr.  =        -0.62196888  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9624


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0981       3  -5.2813       4  -5.1680       5  -5.1293
       6  -5.1738       7  -5.1364       8  -5.2715       9  -5.2530      10  -5.1530
      11  -5.1696      12  -5.0956      13  -5.1946      14  -5.2108      15  -5.1133
      16  -5.2696      17 -70.7244      18 -70.7498      19 -70.6994      20 -70.7321
      21 -71.2023      22 -70.6942      23 -70.7067      24 -70.7338      25 -70.6940
      26 -70.8859      27 -70.7362      28 -70.7029      29 -70.7388      30 -70.7815
      31 -71.0764      32 -81.9812      33 -82.0294      34 -82.0851      35 -82.0970
      36 -82.0053      37 -81.9666      38 -82.0283      39 -82.0194      40 -82.0972
      41 -82.0801      42 -81.9729      43 -81.9498      44 -82.0682      45 -82.1536
      46 -81.9903      47 -81.9820      48 -82.0581      49 -82.1350      50 -81.9666
      51 -81.9914      52 -82.1406      53 -81.9940      54 -81.9558      55 -81.9615
      56 -81.9809      57 -81.9793      58 -82.0896      59 -82.0126      60 -82.0001
      61 -81.9870      62 -82.0437      63 -82.1265      64 -82.0209      65 -81.6580
      66 -81.6294      67 -81.6209      68 -81.6593      69 -81.8203      70 -81.6073
      71 -81.6208      72 -81.6281      73 -81.5777      74 -82.0602      75 -81.6557
      76 -81.6174      77 -81.6237      78 -81.6649      79 -82.2812      80 -63.4573
      81 -63.6268      82 -63.3778      83 -63.3902      84 -63.8190      85 -63.5179
      86 -63.4338      87 -63.3823      88 -63.3961      89 -63.4474      90 -63.4799
      91 -63.6024      92 -63.4221      93 -63.3794      94 -63.4970      95 -63.4275
      96 -64.5101      97 -64.3298      98 -64.2401      99 -64.2362     100 -64.3116
     101 -64.3604     102 -64.2153     103 -64.2344     104 -64.2416     105 -64.2098
     106 -64.5611     107 -64.2708     108 -64.2407     109 -64.2471     110 -64.2935
     111 -64.6612     112 -63.3815     113 -63.8671     114 -63.2983     115 -63.3441
     116 -63.7197     117 -63.3465     118 -63.2932     119 -63.2966     120 -63.3080
     121 -63.3309     122 -63.3770     123 -63.4121     124 -63.3497     125 -63.3085
     126 -63.4847     127 -63.4073     128 -64.3894     129 -64.2006     130 -64.1221
     131 -64.1483     132 -64.1597     133 -64.2384     134 -64.1230     135 -64.1071
     136 -64.1118     137 -64.0820     138 -64.4334     139 -64.1865     140 -64.1272
     141 -64.1173     142 -64.2079     143 -64.5674     144 -64.2966     145 -63.1037
     146 -63.1150     147 -63.0823     148 -63.1146     149 -63.4498     150 -63.0621
     151 -63.0927     152 -63.1045     153 -63.0464     154 -63.4030     155 -63.1054
     156 -63.0781     157 -63.1008     158 -63.1290     159 -64.0983     160 -64.1816
     161 -64.2624     162 -64.1776     163 -64.1780     164 -64.2228     165 -64.1449
     166 -64.1384     167 -64.1524     168 -64.2000     169 -64.1716     170 -64.1641
     171 -64.1265     172 -64.2157     173 -64.2195     174 -64.1562     175 -64.1994
     176 -63.1001     177 -63.0369     178 -64.3591     179 -63.1244     180 -63.0603
     181 -63.0754     182 -63.1176     183 -64.5865     184 -63.3970     185 -63.1073
     186 -63.0883     187 -63.0588     188 -63.1173     189 -63.3496     190 -63.0506
     191 -63.0970     192 -64.2410     193 -64.2131     194 -64.3089     195 -64.2917
     196 -64.2175     197 -64.2151     198 -64.2620     199 -64.3082     200 -64.3016
     201 -64.3762     202 -64.1913     203 -64.2015     204 -64.3726     205 -64.2810
     206 -64.1933     207 -64.2087     208 -42.7040



 E-fermi :  -1.2536     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2332892610

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8164      1.00000
      2     -23.7520      1.00000
      3     -23.7169      1.00000
      4     -23.6954      1.00000
      5     -23.5938      1.00000
      6     -23.5849      1.00000
      7     -23.5545      1.00000
      8     -23.5496      1.00000
      9     -23.4667      1.00000
     10     -23.3755      1.00000
     11     -23.3373      1.00000
     12     -23.2866      1.00000
     13     -23.2716      1.00000
     14     -23.2544      1.00000
     15     -23.2454      1.00000
     16     -23.2245      1.00000
     17     -23.0493      1.00000
     18     -23.0285      1.00000
     19     -23.0133      1.00000
     20     -22.9964      1.00000
     21     -22.9900      1.00000
     22     -22.9827      1.00000
     23     -22.9627      1.00000
     24     -22.9574      1.00000
     25     -22.9518      1.00000
     26     -22.9449      1.00000
     27     -22.9298      1.00000
     28     -22.9258      1.00000
     29     -22.7018      1.00000
     30     -22.6202      1.00000
     31     -22.5768      1.00000
     32     -22.5481      1.00000
     33     -22.4487      1.00000
     34     -22.3993      1.00000
     35     -22.3692      1.00000
     36     -22.3443      1.00000
     37     -22.3384      1.00000
     38     -22.3370      1.00000
     39     -22.3158      1.00000
     40     -22.3103      1.00000
     41     -22.2976      1.00000
     42     -22.2887      1.00000
     43     -22.2742      1.00000
     44     -22.2599      1.00000
     45     -22.1391      1.00000
     46     -21.9746      1.00000
     47     -21.9390      1.00000
     48     -21.9055      1.00000
     49     -21.8616      1.00000
     50     -21.8554      1.00000
     51     -21.8542      1.00000
     52     -21.8307      1.00000
     53     -21.8210      1.00000
     54     -21.8175      1.00000
     55     -21.8156      1.00000
     56     -21.8140      1.00000
     57     -21.8079      1.00000
     58     -21.7990      1.00000
     59     -21.7959      1.00000
     60     -21.7893      1.00000
     61     -21.7866      1.00000
     62     -21.7768      1.00000
     63     -21.7614      1.00000
     64     -21.7546      1.00000
     65     -21.7477      1.00000
     66     -21.7436      1.00000
     67     -21.7366      1.00000
     68     -21.5988      1.00000
     69     -21.5812      1.00000
     70     -21.5184      1.00000
     71     -21.4943      1.00000
     72     -21.4797      1.00000
     73     -21.4483      1.00000
     74     -21.4356      1.00000
     75     -21.4113      1.00000
     76     -21.4022      1.00000
     77     -21.3837      1.00000
     78     -21.3725      1.00000
     79     -21.3637      1.00000
     80     -21.3559      1.00000
     81     -21.3238      1.00000
     82     -21.3178      1.00000
     83     -21.2875      1.00000
     84     -21.2855      1.00000
     85     -21.2785      1.00000
     86     -21.2651      1.00000
     87     -21.2357      1.00000
     88     -21.1535      1.00000
     89     -21.1437      1.00000
     90     -21.0873      1.00000
     91     -21.0800      1.00000
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    685      10.8055      0.00000
    686      10.8618      0.00000
    687      10.8807      0.00000
    688      10.8915      0.00000
    689      10.9091      0.00000
    690      10.9380      0.00000
    691      10.9414      0.00000
    692      10.9520      0.00000
    693      10.9608      0.00000
    694      10.9991      0.00000
    695      11.0109      0.00000
    696      11.0155      0.00000
    697      11.0249      0.00000
    698      11.0422      0.00000
    699      11.1067      0.00000
    700      11.1744      0.00000
    701      11.1768      0.00000
    702      11.1929      0.00000
    703      11.2036      0.00000
    704      11.2147      0.00000
    705      11.2326      0.00000
    706      11.2593      0.00000
    707      11.2717      0.00000
    708      11.3026      0.00000
    709      11.3452      0.00000
    710      11.3678      0.00000
    711      11.3959      0.00000
    712      11.4106      0.00000
    713      11.4221      0.00000
    714      11.4241      0.00000
    715      11.4662      0.00000
    716      11.4815      0.00000
    717      11.4985      0.00000
    718      11.5118      0.00000
    719      11.5263      0.00000
    720      11.5335      0.00000
    721      11.5465      0.00000
    722      11.5970      0.00000
    723      11.6016      0.00000
    724      11.6216      0.00000
    725      11.6371      0.00000
    726      11.6515      0.00000
    727      11.6663      0.00000
    728      11.6872      0.00000
    729      11.7360      0.00000
    730      11.7479      0.00000
    731      11.8064      0.00000
    732      11.8119      0.00000
    733      11.8376      0.00000
    734      11.8439      0.00000
    735      11.8524      0.00000
    736      11.8544      0.00000
    737      11.8652      0.00000
    738      11.8733      0.00000
    739      11.9082      0.00000
    740      11.9245      0.00000
    741      11.9316      0.00000
    742      11.9492      0.00000
    743      11.9612      0.00000
    744      11.9651      0.00000
    745      11.9909      0.00000
    746      12.0012      0.00000
    747      12.0107      0.00000
    748      12.0192      0.00000
    749      12.0306      0.00000
    750      12.0391      0.00000
    751      12.0538      0.00000
    752      12.0772      0.00000
    753      12.0871      0.00000
    754      12.0961      0.00000
    755      12.1222      0.00000
    756      12.1342      0.00000
    757      12.1518      0.00000
    758      12.1578      0.00000
    759      12.1678      0.00000
    760      12.2039      0.00000
    761      12.2068      0.00000
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    763      12.2325      0.00000
    764      12.2396      0.00000
    765      12.2490      0.00000
    766      12.2722      0.00000
    767      12.2833      0.00000
    768      12.3583      0.00000
 Fermi energy:        -1.2536374857

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7817      1.00000
      2     -23.7487      1.00000
      3     -23.7184      1.00000
      4     -23.6899      1.00000
      5     -23.5874      1.00000
      6     -23.5833      1.00000
      7     -23.5543      1.00000
      8     -23.5454      1.00000
      9     -23.4155      1.00000
     10     -23.3838      1.00000
     11     -23.3421      1.00000
     12     -23.2835      1.00000
     13     -23.2649      1.00000
     14     -23.2505      1.00000
     15     -23.2417      1.00000
     16     -23.2205      1.00000
     17     -23.0402      1.00000
     18     -23.0214      1.00000
     19     -23.0062      1.00000
     20     -22.9990      1.00000
     21     -22.9923      1.00000
     22     -22.9781      1.00000
     23     -22.9594      1.00000
     24     -22.9542      1.00000
     25     -22.9491      1.00000
     26     -22.9414      1.00000
     27     -22.9270      1.00000
     28     -22.9206      1.00000
     29     -22.6374      1.00000
     30     -22.6153      1.00000
     31     -22.5773      1.00000
     32     -22.5428      1.00000
     33     -22.4314      1.00000
     34     -22.3834      1.00000
     35     -22.3602      1.00000
     36     -22.3412      1.00000
     37     -22.3331      1.00000
     38     -22.3324      1.00000
     39     -22.3119      1.00000
     40     -22.3084      1.00000
     41     -22.2996      1.00000
     42     -22.2867      1.00000
     43     -22.2738      1.00000
     44     -22.2511      1.00000
     45     -21.9658      1.00000
     46     -21.9461      1.00000
     47     -21.9118      1.00000
     48     -21.8627      1.00000
     49     -21.8610      1.00000
     50     -21.8498      1.00000
     51     -21.8380      1.00000
     52     -21.8211      1.00000
     53     -21.8184      1.00000
     54     -21.8163      1.00000
     55     -21.8135      1.00000
     56     -21.8088      1.00000
     57     -21.7986      1.00000
     58     -21.7958      1.00000
     59     -21.7890      1.00000
     60     -21.7865      1.00000
     61     -21.7761      1.00000
     62     -21.7578      1.00000
     63     -21.7477      1.00000
     64     -21.7435      1.00000
     65     -21.7369      1.00000
     66     -21.7355      1.00000
     67     -21.6084      1.00000
     68     -21.5741      1.00000
     69     -21.5390      1.00000
     70     -21.4890      1.00000
     71     -21.4681      1.00000
     72     -21.4455      1.00000
     73     -21.4244      1.00000
     74     -21.4121      1.00000
     75     -21.3817      1.00000
     76     -21.3704      1.00000
     77     -21.3648      1.00000
     78     -21.3251      1.00000
     79     -21.3227      1.00000
     80     -21.2874      1.00000
     81     -21.2842      1.00000
     82     -21.2731      1.00000
     83     -21.2474      1.00000
     84     -21.2242      1.00000
     85     -21.1664      1.00000
     86     -21.1629      1.00000
     87     -21.1418      1.00000
     88     -21.1240      1.00000
     89     -21.0974      1.00000
     90     -21.0772      1.00000
     91     -21.0677      1.00000
     92     -21.0623      1.00000
     93     -21.0447      1.00000
     94     -21.0424      1.00000
     95     -21.0107      1.00000
     96     -21.0007      1.00000
     97     -20.9968      1.00000
     98     -20.9820      1.00000
     99     -20.9752      1.00000
    100     -20.9726      1.00000
    101     -20.9701      1.00000
    102     -20.9603      1.00000
    103     -20.9527      1.00000
    104     -20.9448      1.00000
    105     -20.9163      1.00000
    106     -20.9144      1.00000
    107     -20.9127      1.00000
    108     -20.8975      1.00000
    109     -20.8933      1.00000
    110     -20.8831      1.00000
    111     -20.8777      1.00000
    112     -20.8714      1.00000
    113     -20.8698      1.00000
    114     -20.8336      1.00000
    115     -20.8308      1.00000
    116     -20.8210      1.00000
    117     -20.7326      1.00000
    118     -20.7271      1.00000
    119     -20.6947      1.00000
    120     -20.6838      1.00000
    121     -20.6544      1.00000
    122     -20.6490      1.00000
    123     -20.5441      1.00000
    124     -20.5422      1.00000
    125     -20.5200      1.00000
    126     -20.5125      1.00000
    127     -20.4821      1.00000
    128     -20.4748      1.00000
    129     -13.5591      1.00000
    130     -13.5541      1.00000
    131     -13.5488      1.00000
    132     -13.5412      1.00000
    133     -13.5318      1.00000
    134     -13.5301      1.00000
    135     -13.5224      1.00000
    136     -13.5182      1.00000
    137     -13.5120      1.00000
    138     -13.5001      1.00000
    139     -13.4982      1.00000
    140     -13.4921      1.00000
    141     -13.4860      1.00000
    142     -13.4837      1.00000
    143     -13.4771      1.00000
    144     -13.4752      1.00000
    145     -13.4644      1.00000
    146     -13.4572      1.00000
    147     -13.4558      1.00000
    148     -13.4533      1.00000
    149     -13.4495      1.00000
    150     -13.4477      1.00000
    151     -13.4353      1.00000
    152     -13.4288      1.00000
    153     -13.4251      1.00000
    154     -13.4250      1.00000
    155     -13.4195      1.00000
    156     -13.4170      1.00000
    157     -13.4082      1.00000
    158     -13.4070      1.00000
    159     -13.3956      1.00000
    160     -13.3935      1.00000
    161     -13.3900      1.00000
    162     -13.3847      1.00000
    163     -13.3840      1.00000
    164     -13.3791      1.00000
    165     -13.3751      1.00000
    166     -13.3730      1.00000
    167     -13.3717      1.00000
    168     -13.3699      1.00000
    169     -13.3559      1.00000
    170     -13.3525      1.00000
    171     -13.3493      1.00000
    172     -13.3372      1.00000
    173     -13.3337      1.00000
    174     -13.3193      1.00000
    175     -13.3039      1.00000
    176     -13.2997      1.00000
    177     -11.5691      1.00000
    178     -11.4569      1.00000
    179     -11.3790      1.00000
    180     -11.3416      1.00000
    181     -10.9573      1.00000
    182     -10.9410      1.00000
    183     -10.8289      1.00000
    184     -10.8165      1.00000
    185     -10.8092      1.00000
    186     -10.7720      1.00000
    187     -10.7127      1.00000
    188     -10.6989      1.00000
    189     -10.6562      1.00000
    190     -10.5914      1.00000
    191     -10.5490      1.00000
    192     -10.4917      1.00000
    193     -10.1668      1.00000
    194     -10.1219      1.00000
    195     -10.0956      1.00000
    196     -10.0558      1.00000
    197     -10.0334      1.00000
    198      -9.9950      1.00000
    199      -9.9509      1.00000
    200      -9.9070      1.00000
    201      -9.8358      1.00000
    202      -9.8134      1.00000
    203      -9.7729      1.00000
    204      -9.7670      1.00000
    205      -9.2572      1.00000
    206      -9.0576      1.00000
    207      -8.9887      1.00000
    208      -8.9582      1.00000
    209      -8.9158      1.00000
    210      -8.8863      1.00000
    211      -8.8284      1.00000
    212      -8.8222      1.00000
    213      -8.7953      1.00000
    214      -8.7821      1.00000
    215      -8.7640      1.00000
    216      -8.6653      1.00000
    217      -8.6168      1.00000
    218      -8.4771      1.00000
    219      -8.4169      1.00000
    220      -8.3729      1.00000
    221      -8.2188      1.00000
    222      -8.1885      1.00000
    223      -8.1324      1.00000
    224      -8.0775      1.00000
    225      -8.0379      1.00000
    226      -8.0073      1.00000
    227      -7.9866      1.00000
    228      -7.9691      1.00000
    229      -7.9628      1.00000
    230      -7.9118      1.00000
    231      -7.9030      1.00000
    232      -7.8875      1.00000
    233      -7.8589      1.00000
    234      -7.8385      1.00000
    235      -7.8209      1.00000
    236      -7.8100      1.00000
    237      -7.7853      1.00000
    238      -7.7758      1.00000
    239      -7.7208      1.00000
    240      -7.7126      1.00000
    241      -7.6922      1.00000
    242      -7.6850      1.00000
    243      -7.6319      1.00000
    244      -7.5884      1.00000
    245      -7.5580      1.00000
    246      -7.5481      1.00000
    247      -7.5261      1.00000
    248      -7.4985      1.00000
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    250      -7.4560      1.00000
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    253      -7.3607      1.00000
    254      -7.3522      1.00000
    255      -7.3229      1.00000
    256      -7.2666      1.00000
    257      -7.1204      1.00000
    258      -7.0010      1.00000
    259      -6.8720      1.00000
    260      -6.8452      1.00000
    261      -6.8026      1.00000
    262      -6.7891      1.00000
    263      -6.7789      1.00000
    264      -6.7675      1.00000
    265      -6.7575      1.00000
    266      -6.7394      1.00000
    267      -6.7199      1.00000
    268      -6.6966      1.00000
    269      -6.6790      1.00000
    270      -6.6621      1.00000
    271      -6.6512      1.00000
    272      -6.6218      1.00000
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    276      -6.5443      1.00000
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    280      -6.4680      1.00000
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    294      -6.1649      1.00000
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    300      -6.0561      1.00000
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    304      -5.9810      1.00000
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    311      -5.7363      1.00000
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    315      -5.5116      1.00000
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    500      -2.7924      1.00000
    501      -2.7632      1.00000
    502      -2.7605      1.00000
    503      -2.7500      1.00000
    504      -2.7419      1.00000
    505      -2.7295      1.00000
    506      -2.7198      1.00000
    507      -2.7150      1.00000
    508      -2.7061      1.00000
    509      -2.6929      1.00000
    510      -2.6676      1.00000
    511      -2.6533      1.00000
    512      -2.6381      1.00000
    513      -2.6298      1.00000
    514      -2.6176      1.00000
    515      -2.6064      1.00000
    516      -2.5817      1.00000
    517      -2.5716      1.00000
    518      -2.5591      1.00000
    519      -2.5436      1.00000
    520      -2.5377      1.00000
    521      -2.5270      1.00000
    522      -2.5229      1.00000
    523      -2.5087      1.00000
    524      -2.5022      1.00000
    525      -2.4881      1.00000
    526      -2.4789      1.00000
    527      -2.4551      1.00000
    528      -2.4473      1.00000
    529      -2.4373      1.00000
    530      -2.4289      1.00000
    531      -2.4229      1.00000
    532      -2.3907      1.00000
    533      -2.3867      1.00000
    534      -2.3739      1.00000
    535      -2.3221      1.00000
    536      -2.3107      1.00000
    537      -2.3026      1.00000
    538      -2.2906      1.00000
    539      -2.2739      1.00000
    540      -2.2365      1.00000
    541      -2.2203      1.00000
    542      -2.2003      1.00000
    543      -2.1835      1.00000
    544      -2.1528      1.00000
    545      -2.1071      1.00000
    546      -2.0865      1.00000
    547      -2.0790      1.00000
    548      -1.9972      1.00000
    549      -1.9855      1.00000
    550      -1.9307      1.00000
    551      -1.9209      1.00000
    552      -1.9010      1.00000
    553      -1.8919      1.00000
    554      -1.8853      1.00000
    555      -1.8747      1.00000
    556      -1.8496      1.00000
    557      -1.8314      1.00000
    558      -1.7807      1.00000
    559      -1.7657      1.00000
    560      -1.2537      0.50000
    561       3.9879      0.00000
    562       4.0424      0.00000
    563       4.4516      0.00000
    564       4.4893      0.00000
    565       4.6211      0.00000
    566       5.8324      0.00000
    567       7.0602      0.00000
    568       7.1418      0.00000
    569       7.1598      0.00000
    570       7.1851      0.00000
    571       7.2156      0.00000
    572       7.2541      0.00000
    573       7.3148      0.00000
    574       7.3932      0.00000
    575       7.4242      0.00000
    576       7.5374      0.00000
    577       7.5559      0.00000
    578       7.5693      0.00000
    579       7.9471      0.00000
    580       8.2901      0.00000
    581       8.3474      0.00000
    582       8.3921      0.00000
    583       8.3998      0.00000
    584       8.4240      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5636      0.00000
    588       8.5747      0.00000
    589       8.6041      0.00000
    590       8.6529      0.00000
    591       8.7019      0.00000
    592       8.7853      0.00000
    593       8.8461      0.00000
    594       8.8677      0.00000
    595       8.8829      0.00000
    596       8.9860      0.00000
    597       9.0102      0.00000
    598       9.0824      0.00000
    599       9.1171      0.00000
    600       9.1257      0.00000
    601       9.1721      0.00000
    602       9.2044      0.00000
    603       9.2374      0.00000
    604       9.2478      0.00000
    605       9.2691      0.00000
    606       9.2719      0.00000
    607       9.2895      0.00000
    608       9.2953      0.00000
    609       9.3321      0.00000
    610       9.3638      0.00000
    611       9.3738      0.00000
    612       9.4005      0.00000
    613       9.4108      0.00000
    614       9.4167      0.00000
    615       9.4178      0.00000
    616       9.4377      0.00000
    617       9.4745      0.00000
    618       9.5002      0.00000
    619       9.5060      0.00000
    620       9.5442      0.00000
    621       9.5850      0.00000
    622       9.6045      0.00000
    623       9.6194      0.00000
    624       9.6410      0.00000
    625       9.6644      0.00000
    626       9.6840      0.00000
    627       9.7024      0.00000
    628       9.7298      0.00000
    629       9.7410      0.00000
    630       9.7596      0.00000
    631       9.7784      0.00000
    632       9.7869      0.00000
    633       9.8017      0.00000
    634       9.8080      0.00000
    635       9.8162      0.00000
    636       9.8228      0.00000
    637       9.8366      0.00000
    638       9.8528      0.00000
    639       9.8719      0.00000
    640       9.8969      0.00000
    641       9.9326      0.00000
    642       9.9404      0.00000
    643       9.9539      0.00000
    644       9.9824      0.00000
    645       9.9936      0.00000
    646      10.0652      0.00000
    647      10.0952      0.00000
    648      10.1046      0.00000
    649      10.1299      0.00000
    650      10.1339      0.00000
    651      10.1829      0.00000
    652      10.2013      0.00000
    653      10.2168      0.00000
    654      10.2399      0.00000
    655      10.2634      0.00000
    656      10.2665      0.00000
    657      10.3190      0.00000
    658      10.3243      0.00000
    659      10.3307      0.00000
    660      10.3385      0.00000
    661      10.3632      0.00000
    662      10.3658      0.00000
    663      10.3878      0.00000
    664      10.3979      0.00000
    665      10.4216      0.00000
    666      10.4329      0.00000
    667      10.5058      0.00000
    668      10.5243      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5652      0.00000
    672      10.5708      0.00000
    673      10.5769      0.00000
    674      10.5987      0.00000
    675      10.6134      0.00000
    676      10.6180      0.00000
    677      10.6560      0.00000
    678      10.6768      0.00000
    679      10.6877      0.00000
    680      10.7038      0.00000
    681      10.7131      0.00000
    682      10.7188      0.00000
    683      10.7563      0.00000
    684      10.7694      0.00000
    685      10.8148      0.00000
    686      10.8717      0.00000
    687      10.8952      0.00000
    688      10.8960      0.00000
    689      10.9191      0.00000
    690      10.9432      0.00000
    691      10.9481      0.00000
    692      10.9638      0.00000
    693      10.9704      0.00000
    694      11.0070      0.00000
    695      11.0172      0.00000
    696      11.0315      0.00000
    697      11.0391      0.00000
    698      11.0529      0.00000
    699      11.1302      0.00000
    700      11.1795      0.00000
    701      11.1819      0.00000
    702      11.1990      0.00000
    703      11.2145      0.00000
    704      11.2257      0.00000
    705      11.2401      0.00000
    706      11.2741      0.00000
    707      11.2766      0.00000
    708      11.3137      0.00000
    709      11.3513      0.00000
    710      11.3831      0.00000
    711      11.4060      0.00000
    712      11.4180      0.00000
    713      11.4281      0.00000
    714      11.4304      0.00000
    715      11.4741      0.00000
    716      11.4886      0.00000
    717      11.5117      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5399      0.00000
    721      11.5535      0.00000
    722      11.6021      0.00000
    723      11.6073      0.00000
    724      11.6360      0.00000
    725      11.6525      0.00000
    726      11.6590      0.00000
    727      11.6784      0.00000
    728      11.6947      0.00000
    729      11.7544      0.00000
    730      11.7573      0.00000
    731      11.8080      0.00000
    732      11.8196      0.00000
    733      11.8446      0.00000
    734      11.8573      0.00000
    735      11.8599      0.00000
    736      11.8616      0.00000
    737      11.8717      0.00000
    738      11.8775      0.00000
    739      11.9169      0.00000
    740      11.9314      0.00000
    741      11.9417      0.00000
    742      11.9580      0.00000
    743      11.9659      0.00000
    744      11.9727      0.00000
    745      12.0023      0.00000
    746      12.0054      0.00000
    747      12.0201      0.00000
    748      12.0275      0.00000
    749      12.0379      0.00000
    750      12.0430      0.00000
    751      12.0626      0.00000
    752      12.0837      0.00000
    753      12.0932      0.00000
    754      12.0990      0.00000
    755      12.1301      0.00000
    756      12.1400      0.00000
    757      12.1569      0.00000
    758      12.1637      0.00000
    759      12.1741      0.00000
    760      12.2126      0.00000
    761      12.2225      0.00000
    762      12.2266      0.00000
    763      12.2384      0.00000
    764      12.2429      0.00000
    765      12.2712      0.00000
    766      12.2781      0.00000
    767      12.3081      0.00000
    768      12.3690      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.050  -0.147  -0.768  -0.056   0.135  -0.028   0.001   0.012  -0.009   0.029  -0.005   0.008
  0.050   2.583  -0.011  -0.056  -0.607   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.768  -0.056   0.135   0.790   0.063  -0.122   0.032   0.001  -0.010   0.006  -0.025   0.004  -0.007
 -0.056  -0.607   0.007   0.063   0.642  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.028  -0.072   0.043   0.032   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.001   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.025   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.029   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.692
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.957
--------------------------------------------------
tot        238.817 628.523   6.281 873.621



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.117
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.002
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.016
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.001   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.234   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.9015: real time    157.8186
    FORNL :  cpu time      0.6625: real time      0.6658
    STRESS:  cpu time      2.1035: real time      2.1163
    FORCOR:  cpu time      0.2119: real time      0.2131
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.30716-13340.73656-14528.33642   331.36565  -222.98127   894.49990
  Hartree  8697.76114  9745.97173  8669.78834   208.02040  -170.38104   710.50366
  E(xc)   -3261.09581 -3257.02173 -3259.95584    -0.99663    -0.05708     0.28608
  Local  -10023.80867-12225.27309 -9961.33830  -534.64230   397.97331 -1601.39554
  n-local  -530.30976  -581.84951  -550.35411    13.06876     0.03579    -3.30969
  augment   651.95469   657.59011   653.56123    -3.82396     0.21620    -0.83869
  Kinetic 19621.55775 19629.91763 19621.21964   -10.58671     7.45094    -1.48415
  Fock    -3082.96432 -3078.52155 -3082.25556     0.35391    -1.32775     0.93480
  -------------------------------------------------------------------------------------
  Total     -48.99175   -52.70260   -40.45066     2.75913    10.92909    -0.80363
  in kB     -25.89904   -27.86074   -21.38386     1.45859     5.77756    -0.42483
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.349E+01 -.103E+02 0.313E+02   -.386E+01 0.106E+02 -.307E+02   0.279E+00 -.213E+00 -.438E+00
   0.225E+01 -.582E+01 0.206E+02   -.260E+01 0.557E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.197E+00 0.754E+01 0.279E+02   -.146E+00 -.832E+01 -.275E+02   -.251E-01 0.565E+00 -.278E+00
   -.323E+01 -.110E+02 0.312E+02   0.275E+01 0.105E+02 -.307E+02   0.338E+00 0.327E+00 -.398E+00
   0.422E+01 -.687E+01 0.316E+02   -.450E+01 0.665E+01 -.309E+02   0.208E+00 0.163E+00 -.454E+00
   0.530E+01 0.342E+01 0.237E+02   -.560E+01 -.337E+01 -.232E+02   0.222E+00 -.287E-01 -.392E+00
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   -.984E+00 0.702E+02 0.876E+02   0.736E+00 -.842E+02 -.107E+03   0.194E+00 0.113E+02 0.155E+02
   0.793E+01 0.792E+02 0.989E+02   -.819E+01 -.929E+02 -.119E+03   0.202E+00 0.111E+02 0.163E+02
   -.255E+01 0.741E+02 0.895E+02   0.247E+01 -.883E+02 -.109E+03   0.539E-01 0.115E+02 0.156E+02
   -.361E+01 0.701E+02 0.901E+02   0.305E+01 -.841E+02 -.109E+03   0.438E+00 0.113E+02 0.155E+02
   -.686E+01 0.663E+02 0.785E+02   0.662E+01 -.804E+02 -.974E+02   0.181E+00 0.114E+02 0.153E+02
   -.328E+01 0.744E+02 0.929E+02   0.306E+01 -.884E+02 -.112E+03   0.166E+00 0.113E+02 0.156E+02
   -.351E+01 0.757E+02 0.883E+02   0.562E+01 -.879E+02 -.108E+03   -.170E+01 0.991E+01 0.161E+02
   0.122E+02 0.707E+01 -.146E+03   -.173E+02 -.742E+01 0.172E+03   0.416E+01 0.271E+00 -.205E+02
   0.207E+02 -.491E+00 -.157E+03   -.262E+02 0.109E+01 0.181E+03   0.443E+01 -.501E+00 -.200E+02
   0.799E+01 0.144E+02 -.140E+03   -.136E+02 -.156E+02 0.165E+03   0.451E+01 0.959E+00 -.203E+02
   0.104E+02 0.119E+02 -.151E+03   -.160E+02 -.129E+02 0.175E+03   0.450E+01 0.802E+00 -.199E+02
   0.860E+01 0.802E+01 -.146E+03   -.130E+02 -.810E+01 0.170E+03   0.357E+01 0.593E-01 -.199E+02
   0.828E+01 0.688E+01 -.149E+03   -.128E+02 -.732E+01 0.174E+03   0.370E+01 0.357E+00 -.204E+02
   0.128E+02 0.974E+01 -.144E+03   -.177E+02 -.107E+02 0.169E+03   0.402E+01 0.749E+00 -.200E+02
   0.147E+02 0.105E+02 -.150E+03   -.201E+02 -.115E+02 0.174E+03   0.435E+01 0.799E+00 -.202E+02
   0.105E+01 -.150E+02 0.151E+03   0.426E+01 0.162E+02 -.176E+03   -.430E+01 -.918E+00 0.202E+02
   -.877E+01 -.870E+01 0.145E+03   0.137E+02 0.100E+02 -.170E+03   -.396E+01 -.104E+01 0.202E+02
   -.118E+02 -.415E+01 0.148E+03   0.172E+02 0.439E+01 -.173E+03   -.436E+01 -.179E+00 0.203E+02
   -.141E+02 -.812E+01 0.150E+03   0.196E+02 0.853E+01 -.175E+03   -.448E+01 -.328E+00 0.203E+02
   -.255E+02 -.197E+02 0.152E+03   0.297E+02 0.211E+02 -.177E+03   -.335E+01 -.113E+01 0.203E+02
   -.134E+02 -.719E+01 0.144E+03   0.187E+02 0.851E+01 -.169E+03   -.430E+01 -.106E+01 0.202E+02
   -.129E+02 -.650E+01 0.147E+03   0.179E+02 0.690E+01 -.172E+03   -.405E+01 -.313E+00 0.202E+02
   -.131E+02 -.115E+02 0.147E+03   0.183E+02 0.116E+02 -.172E+03   -.421E+01 -.233E-01 0.203E+02
   -.103E+03 0.384E+02 -.568E+01   0.123E+03 -.448E+02 0.919E+01   -.161E+02 0.523E+01 -.283E+01
   -.106E+03 0.407E+02 -.890E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.535E+01 -.282E+01
   -.672E+02 0.126E+03 0.439E+02   0.881E+02 -.134E+03 -.412E+02   -.169E+02 0.624E+01 -.224E+01
   -.109E+03 0.420E+02 -.521E+01   0.129E+03 -.489E+02 0.880E+01   -.162E+02 0.562E+01 -.290E+01
   -.109E+03 0.413E+02 -.431E+01   0.129E+03 -.478E+02 0.770E+01   -.163E+02 0.528E+01 -.273E+01
   -.107E+03 0.424E+02 -.897E+01   0.127E+03 -.490E+02 0.124E+02   -.163E+02 0.536E+01 -.276E+01
   -.110E+03 0.444E+02 -.472E+01   0.131E+03 -.513E+02 0.815E+01   -.167E+02 0.560E+01 -.276E+01
   -.109E+03 0.445E+02 -.635E+01   0.129E+03 -.504E+02 0.957E+01   -.162E+02 0.479E+01 -.258E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.528E+02 -.246E+02   0.170E+02 -.472E+01 0.245E+01
   0.110E+03 -.356E+02 0.444E+01   -.130E+03 0.419E+02 -.806E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.394E+02 0.708E+01   -.128E+03 0.460E+02 -.104E+02   0.163E+02 -.539E+01 0.265E+01
   0.108E+03 -.430E+02 0.605E+01   -.128E+03 0.494E+02 -.960E+01   0.163E+02 -.517E+01 0.286E+01
   0.105E+03 -.447E+02 0.927E+01   -.125E+03 0.514E+02 -.128E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.393E+02 0.111E+01   -.125E+03 0.466E+02 -.429E+01   0.161E+02 -.595E+01 0.256E+01
   0.106E+03 -.411E+02 0.596E+01   -.127E+03 0.477E+02 -.931E+01   0.163E+02 -.534E+01 0.270E+01
   0.104E+03 -.465E+02 0.429E+01   -.124E+03 0.531E+02 -.783E+01   0.161E+02 -.536E+01 0.286E+01
   -.680E+02 -.564E+02 0.744E+02   0.821E+02 0.625E+02 -.881E+02   -.114E+02 -.498E+01 0.111E+02
   -.722E+02 -.474E+02 0.732E+02   0.860E+02 0.537E+02 -.866E+02   -.112E+02 -.517E+01 0.109E+02
   -.728E+02 -.356E+02 0.720E+02   0.868E+02 0.428E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.739E+02 -.485E+02 0.780E+02   0.873E+02 0.555E+02 -.914E+02   -.109E+02 -.570E+01 0.109E+02
   -.764E+02 -.523E+02 0.739E+02   0.901E+02 0.586E+02 -.870E+02   -.111E+02 -.515E+01 0.106E+02
   -.759E+02 -.453E+02 0.740E+02   0.898E+02 0.517E+02 -.877E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.448E+02 0.718E+02   0.872E+02 0.514E+02 -.850E+02   -.112E+02 -.540E+01 0.107E+02
   -.740E+02 -.513E+02 0.778E+02   0.882E+02 0.585E+02 -.912E+02   -.115E+02 -.589E+01 0.108E+02
   0.781E+02 0.456E+02 -.725E+02   -.922E+02 -.523E+02 0.861E+02   0.115E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.556E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.734E+02 0.510E+02 -.729E+02   -.874E+02 -.577E+02 0.864E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.560E+02 0.875E+02   0.112E+02 0.553E+01 -.108E+02
   0.722E+02 0.463E+02 -.751E+02   -.858E+02 -.532E+02 0.887E+02   0.110E+02 0.565E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.949E+02   0.116E+02 0.529E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.541E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.742E+02 0.455E+02 -.771E+02   -.881E+02 -.521E+02 0.907E+02   0.112E+02 0.532E+01 -.110E+02
   -.304E+02 -.205E+02 -.150E+02   0.308E+02 0.198E+02 0.156E+02   -.122E+00 0.699E+00 -.333E+00
 -----------------------------------------------------------------------------------------------
   0.705E-01 -.170E+01 0.159E+01   -.661E-12 -.142E-13 0.730E-12   0.449E+00 0.101E+01 -.112E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60108      2.72377      4.97638         0.002973      0.017373     -0.006698
      1.60903     -1.00051     11.88471        -0.002701     -0.000673      0.002425
      1.85716     10.11290      4.95423         0.014671     -0.008804      0.000694
     -0.22386      6.48519     11.87395        -0.015595     -0.007445      0.001165
     10.92747      2.64911      4.98944         0.000338     -0.000078      0.002068
      8.95085     -0.96413     11.85202         0.003184      0.011390     -0.006340
      9.10049     10.12885      4.99061        -0.009624     -0.006682      0.002220
      7.20388      6.46351     11.84116         0.019639     -0.011298      0.003209
     -0.06649      1.22802      1.91972        -0.002751     -0.004166      0.008160
     -2.03761     -2.43412      8.79696         0.000186      0.001642      0.000217
     -1.86948      8.70552      1.87706         0.001094     -0.003379      0.001112
     -3.84794      5.08537      8.77773         0.002270     -0.000825     -0.004824
      7.27295      1.22753      1.91962         0.003097      0.000739      0.002122
      5.29593     -2.40737      8.81956         0.001547      0.001258      0.006443
      5.46979      8.73371      1.89157         0.000957     -0.001093     -0.001787
      3.48265      5.02320      8.76686         0.003245     -0.014262      0.002111
      1.85223     -5.25372     12.34302        -0.003438     -0.002213      0.002662
      2.03416      5.95007      5.47035        -0.000200      0.001451      0.000765
      0.05580      2.29423     12.33846        -0.000283     -0.000046      0.001110
     11.18748     -1.59424      5.45766        -0.000546      0.001328     -0.000574
      9.20407     -5.19879     12.34824         0.000286      0.001375     -0.000603
      9.36256      5.93557      5.46130         0.000734      0.001566     -0.000600
      7.38039      2.28259     12.34199        -0.001252      0.000498     -0.000829
     -0.29724      5.45096      1.41734         0.000280     -0.001398     -0.001995
     -2.27933      1.81254      8.29908         0.000452     -0.001156      0.001235
     -2.12619     12.95745      1.38700        -0.002530     -0.002015     -0.001188
     -4.09185      9.30100      8.30036         0.000290      0.001625     -0.000947
      7.02069      5.44418      1.42755         0.001077      0.000664      0.001382
      5.04324      1.78398      8.30244         0.000614     -0.001504     -0.003168
      5.22526     12.96467      1.41871        -0.001592      0.000871     -0.000499
      3.23930      9.36073      8.26720         0.002419      0.004792      0.003073
      3.82976      5.40102      1.17152         0.001678     -0.003269      0.002527
      1.84176      1.76399      8.06178         0.000659     -0.000499     -0.001737
      2.02992     12.89984      1.17070        -0.001480     -0.002801     -0.001004
      0.03117      9.28727      8.03954         0.002498      0.000167      0.005449
     11.15915      5.39679      1.16945         0.001013      0.000243     -0.000187
      9.18555      1.74737      8.06227        -0.000195      0.000662      0.000514
      9.34525     12.91572      1.16301        -0.002366     -0.000068     -0.002391
      7.36831      9.24442      8.05970        -0.001602      0.001065     -0.001164
     -0.28732     -1.50788      5.71810        -0.002129      0.008510      0.003233
     -2.26874     -5.16992     12.56616         0.000183      0.000215     -0.000505
     -2.09501      5.98930      5.70412         0.002737      0.000601     -0.000597
     -4.07435      2.33713     12.58278        -0.000180     -0.001695     -0.000496
      7.11596     -1.53049      5.71474         0.001793      0.000124      0.002051
      5.03188     -5.17104     12.60261        -0.004868      0.000210      0.003453
      5.22864      5.98504      5.71274         0.000259     -0.000263     -0.001321
      3.24884      2.33984     12.58232         0.000865      0.000402     -0.001255
      3.77173      2.42978      1.05692        -0.002011     -0.003836      0.005173
      1.74579     -1.22276      8.03012        -0.005007     -0.002010     -0.000187
      1.97547      9.92521      1.07350         0.000047     -0.000691     -0.001369
     -0.01716      6.29898      7.95656         0.003304      0.000607      0.002065
     11.09636      2.40101      1.08231        -0.001035      0.000084      0.000230
      9.17045     -1.23111      7.96649         0.001127      0.001895      0.000242
      9.30247      9.92690      1.07439        -0.000120      0.000707      0.001009
      7.31464      6.26833      7.95583         0.000191      0.000615      0.001354
     -0.23116      1.46971      5.80871         0.011420      0.000336     -0.009486
     -2.22339     -2.18839     12.67806         0.001499     -0.002707      0.000240
     -2.04979      8.96780      5.80486         0.006522      0.003468     -0.000107
     -4.02365      5.31443     12.67766         0.006249     -0.002417     -0.008340
      7.09013      1.45139      5.81531         0.002300     -0.000521     -0.001814
      5.09879     -2.19359     12.69114        -0.000143      0.001180      0.000409
      5.29463      8.96889      5.79829         0.008127      0.000264     -0.007310
      3.29224      5.31721     12.68287        -0.003743      0.000092     -0.002703
      3.62103     -0.19523      2.67166        -0.004308     -0.001746      0.004606
      1.63212     -3.85309      9.63581        -0.001407     -0.001472      0.004501
      1.83264      7.31833      2.74326         0.001841     -0.001538     -0.000529
     -0.15137      3.69250      9.62358         0.008616      0.005674     -0.003468
     10.95636     -0.20603      2.74596         0.000628      0.000807      0.000497
      8.98309     -3.84238      9.60592         0.001106      0.003606     -0.000813
      9.15698      7.31525      2.74330        -0.001479     -0.000496     -0.004227
      7.17391      3.65767      9.62504        -0.001631     -0.006104     -0.000863
     -0.09178      4.07446      4.13652         0.001229      0.001412     -0.000638
     -2.07529      0.42329     11.01212         0.000420     -0.002147      0.002286
     -1.95472     11.56591      4.10679        -0.004610      0.000163     -0.016153
     -3.87927      7.92482     11.01259        -0.000630     -0.002367      0.000737
      7.22687      4.06254      4.14474         0.001265      0.000094     -0.000318
      5.24731      0.41355     11.02120        -0.001016      0.000737     -0.002648
      5.48154     11.57351      4.12491        -0.001299     -0.000596      0.000702
      3.40189      7.93199     11.02861        -0.003860      0.001608      0.003397
     -1.79933     -1.97690      5.84228        -0.002614     -0.000373     -0.003107
     -3.79745     -5.62071     12.70094        -0.001185      0.002007     -0.002049
     -3.62014      5.54653      5.84211         0.002929      0.002350     -0.001332
     -5.60123      1.89637     12.71968        -0.000575     -0.001476     -0.001369
      5.59871     -2.02256      5.87361        -0.001298      0.003701      0.004605
      3.51782     -5.63808     12.73332        -0.002662      0.002113      0.004187
      3.69992      5.54749      5.85405         0.000013      0.000994     -0.000320
      1.72287      1.90029     12.71929         0.000748     -0.000386     -0.000160
      5.35601      5.84028      1.03667        -0.000683     -0.001330      0.002587
      3.37529      2.17834      7.92495         0.001449      0.000569     -0.001672
      3.55341     13.34662      1.04556        -0.002462      0.001229      0.001181
      1.56739      9.70899      7.91112         0.002560      0.003709      0.006612
     12.68505      5.83997      1.03340         0.001241      0.002621     -0.001241
     10.70499      2.20709      7.91217         0.002809      0.001431     -0.000121
     10.86847     13.36629      1.01094        -0.002085     -0.001618     -0.004885
      8.89150      9.69151      7.92604        -0.000029      0.000370     -0.002114
      3.88835      1.36635      2.28671        -0.005148     -0.002102      0.005121
      1.83584     -2.26281      9.26448        -0.001441     -0.001262      0.003293
      2.09997      8.88344      2.31342         0.001705     -0.002656     -0.001978
      0.10234      5.26463      9.20465         0.000882     -0.003346     -0.001024
     11.22386      1.36192      2.31944        -0.000993     -0.002163      0.000350
      9.28210     -2.28410      9.20119         0.004023      0.003794      0.000978
      9.42008      8.88226      2.31305         0.001047      0.000322     -0.001820
      7.44069      5.22153      9.19159        -0.000483      0.001703     -0.000936
     -0.34737      2.50722      4.56533        -0.002033      0.001512      0.002257
     -2.34175     -1.14279     11.44183         0.003056     -0.001293      0.001218
     -2.18828     10.01606      4.56004         0.003858     -0.000580      0.002518
     -4.15993      6.36444     11.44710         0.001812     -0.004152      0.000036
      6.96523      2.49612      4.57790         0.002073     -0.000678     -0.001173
      4.97398     -1.15058     11.45299        -0.000596      0.001243     -0.000270
      5.18791     10.01458      4.56014        -0.000906     -0.001726     -0.000320
      3.17979      6.37482     11.43842        -0.005037     -0.000129     -0.001919
      5.03481      2.33452      0.10826        -0.004731     -0.007681      0.003991
      3.05206     -1.33929      7.11617        -0.000686     -0.007807     -0.000349
      3.23506      9.86115      0.11180        -0.001265      0.000479     -0.000992
      1.25106      6.22379      7.00359         0.002180      0.001053      0.000884
     12.34639      2.28695      0.09998        -0.001080     -0.002528     -0.001938
     10.41850     -1.32812      6.99593         0.001288      0.004353      0.000186
     10.56417      9.84493      0.11599         0.001453      0.000133     -0.001488
      8.56968      6.20032      6.98958         0.000911     -0.000092      0.000341
     -1.48896      1.54646      6.76943        -0.004843      0.002143      0.004845
     -3.48375     -2.11915     13.64092        -0.001202     -0.003328     -0.001657
     -3.30608      9.04833      6.76591         0.002729      0.004556      0.002370
     -5.28844      5.38487     13.63381        -0.004238     -0.000838      0.000659
      5.82066      1.51102      6.76679         0.001157     -0.002111     -0.002982
      3.84563     -2.12503     13.65878        -0.000649      0.002699     -0.000140
      4.02633      9.06407      6.75277        -0.002317      0.000721      0.002465
      2.03023      5.41499     13.63383        -0.002933     -0.003140      0.000703
      4.85570     -1.08451      2.12053        -0.003514     -0.001041     -0.000087
      2.87845     -4.67362      8.97140        -0.001412     -0.000679      0.006831
      3.05835      6.44499      2.12042         0.001291     -0.003000      0.004761
      1.08676      2.83977      8.98810         0.001788     -0.001667      0.002130
     12.18311     -1.07385      2.11504        -0.000038      0.000615      0.000364
     10.19296     -4.74756      9.00893         0.000492      0.001662     -0.000799
     10.38385      6.43907      2.11813         0.001603     -0.000718     -0.001021
      8.40369      2.78125      9.01414         0.002099      0.001759      0.001463
     -1.32331      4.94205      4.75722         0.000213      0.005846     -0.001784
     -3.30704      1.28891     11.63576        -0.000900     -0.003583      0.000097
     -3.09761     12.48971      4.77176         0.001874      0.003483     -0.002451
     -5.10198      8.81392     11.62596        -0.000075     -0.004797      0.001653
      5.99442      4.93018      4.76937        -0.000744     -0.001128     -0.001402
      4.02200      1.29468     11.63517        -0.000587      0.004205     -0.002903
      4.28016     12.47588      4.75487        -0.004076     -0.003618      0.003435
      2.20820      8.81297     11.65108        -0.004988      0.000351      0.003912
      3.68821     -0.20632      4.29668        -0.003502     -0.002932     -0.000222
      1.73635     -3.92550     11.22753        -0.005679      0.000275      0.002056
      1.91985      7.27880      4.34293        -0.000976      0.001278     -0.000524
     -0.06104      3.63307     11.22114        -0.000047     -0.001180      0.001154
     11.04459     -0.25946      4.34239        -0.000942      0.001167     -0.001147
      9.03401     -3.90835     11.20790         0.000897      0.001606     -0.000608
      9.24527      7.27037      4.34135         0.000452      0.001109      0.000340
      7.25146      3.61884     11.22434        -0.001199      0.000658     -0.000507
     -0.17419      4.11582      2.53717         0.000008     -0.000006     -0.001906
     -2.15705      0.47458      9.41423        -0.000262     -0.000981     -0.000026
     -2.02244     11.62984      2.51844        -0.001859     -0.001528      0.006033
     -3.95914      7.96531      9.41522        -0.000743      0.001083     -0.001649
      7.13549      4.10730      2.54643         0.002122      0.000041     -0.000094
      5.16599      0.45092      9.42176         0.000499     -0.000526     -0.001431
      5.38054     11.62567      2.52871        -0.003713      0.002092      0.000989
      3.39989      8.03498      9.43019         0.002370      0.007229      0.003771
      3.66930      3.89040      1.75688        -0.000418     -0.002943      0.004931
      1.65379      0.26435      8.66977         0.001120     -0.002956     -0.004054
      1.85992     11.39812      1.76306        -0.000950     -0.000607     -0.001135
     -0.13284      7.78124      8.62713         0.002013     -0.000431      0.002752
     11.01475      3.87990      1.74370         0.003240      0.001641     -0.001211
      9.06091      0.23669      8.65269         0.001062      0.002008     -0.000450
      9.19852     11.40719      1.74569        -0.002075      0.000491     -0.002408
      7.20218      7.73875      8.64860        -0.000672      0.000937     -0.001495
     -0.12191     -0.00633      5.12676        -0.002193      0.001910      0.001083
     -2.12239     -3.66070     11.98526         0.005020     -0.001682     -0.000173
     -1.93411      7.50071      5.11938         0.002138      0.002848     -0.001163
     -3.90826      3.84471     11.99582         0.000249     -0.002062     -0.000533
      7.20585     -0.02165      5.12595         0.005789     -0.000636     -0.001476
      5.20169     -3.67190     12.00892        -0.002520      0.003905      0.001009
      5.38831      7.49288      5.12583        -0.000151      0.000327      0.000364
      3.40335      3.85221     11.99432        -0.001513     -0.000808     -0.002885
      1.31255      4.54342      4.73283         0.000075      0.002325     -0.000961
     -0.66948      0.88839     11.60529         0.000198     -0.000181      0.000364
     -0.49649     11.99492      4.67989         0.004169      0.006204     -0.006165
     -2.47050      8.37466     11.61154         0.000733     -0.000634     -0.001204
      8.63570      4.52856      4.72891         0.000441      0.001462      0.000960
      6.65750      0.87385     11.60804        -0.000274      0.001785     -0.002135
      6.89389     12.02069      4.71631        -0.002787      0.001599      0.001095
      4.83991      8.41238     11.59311        -0.005254     -0.000817      0.003355
      2.21085     -0.67554      2.12428        -0.003457     -0.001812      0.000356
      0.23498     -4.33211      9.03738        -0.002857      0.000368      0.002282
      0.42307      6.85641      2.15617         0.002243     -0.002452     -0.002187
     -1.55439      3.21991      9.03213        -0.001295     -0.002686      0.000155
      9.54760     -0.66298      2.15276        -0.001340     -0.000855     -0.001891
      7.56710     -4.28316      9.01276         0.002199      0.009401     -0.005269
      7.74728      6.85073      2.15920        -0.001061     -0.000817      0.000382
      5.76725      3.19330      9.03090         0.001933     -0.001625     -0.002496
      1.17127      1.76888      6.57747        -0.001420      0.003280     -0.001308
     -0.82433     -1.88715     13.45079         0.000218     -0.003400      0.004711
     -0.64799      9.31013      6.55701         0.002884      0.002105      0.002316
     -2.62963      5.63322     13.45462        -0.001010     -0.002427     -0.000515
      8.48542      1.75568      6.59028         0.000027      0.003077      0.000027
      6.50467     -1.89023     13.44981        -0.000246      0.000714     -0.001631
      6.68496      9.27194      6.58181        -0.001477      0.002854      0.001317
      4.68848      5.64827     13.44230        -0.006001      0.001871     -0.001107
      2.37374      2.11333      0.29139        -0.001934     -0.001507      0.000792
      0.39071     -1.53411      7.19773        -0.002134     -0.000997     -0.000702
      0.57594      9.61735      0.30541        -0.000442     -0.002639     -0.000802
     -1.40839      5.97650      7.18162         0.000570      0.002928     -0.003005
      9.69822      2.09338      0.31333        -0.003048      0.002608      0.002670
      7.77567     -1.54100      7.19656         0.001246      0.000303      0.000112
      7.90299      9.62600      0.30188        -0.000268      0.000711     -0.001944
      5.91092      5.96299      7.19211         0.001651     -0.000044     -0.001368
      3.85274     -1.58040      5.49160         0.000075     -0.000569      0.001014
 -----------------------------------------------------------------------------------
    total drift:                                0.025153     -0.058992     -0.015069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19197281 eV

  energy  without entropy=    -2095.16376333  energy(sigma->0) =    -2095.17786807

 d Force = 0.1100234E-03[ 0.898E-04, 0.130E-03]  d Energy = 0.1112752E-03-0.125E-05
 d Force =-0.6206921E-01[-0.622E-01,-0.619E-01]  d Ewald  =-0.6206901E-01-0.202E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9374: real time      2.9491


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.295E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2603
 eigenvalue spectrum of G is  6.3971  0.1919  0.1919


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0535
    FEWALD:  cpu time      0.0128: real time      0.0129
    ORTHCH:  cpu time      0.7330: real time      0.7366
    POTLOK:  cpu time      2.9336: real time      2.9454
    EDDIAG:  cpu time     83.1509: real time     83.6044
    CHARGE:  cpu time      0.2608: real time      0.2620
 writing wavefunctions
     LOOP+:  cpu time   1594.2305: real time   1610.2726


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2414: real time      0.2430
    SETDIJ:  cpu time      2.6923: real time      2.7041
    TRIAL :  cpu time     85.7397: real time     86.1968
    CORREC:  cpu time     86.5393: real time     86.9974
    CHARGE:  cpu time      0.2605: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    175.4882: real time    176.4189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2846258E-02  (-0.2440492E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855477 magnetization       3.5727608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52852522
  -exchange      EXHF   =      4799.98378901
  -V(xc)+E(xc)   XCENC  =      1967.01234021
  PAW double counting   =    318909.99558820  -318032.48272418
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21181361
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18912606 eV

  energy without entropy =    -2095.16091658  energy(sigma->0) =    -2095.17502132
  exchange ACFDT corr.  =        -0.62206636  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2455
    SETDIJ:  cpu time      2.6911: real time      2.7015
    TRIAL :  cpu time     85.6990: real time     86.1518
    CORREC:  cpu time     86.8775: real time     87.3439
    CHARGE:  cpu time      0.2557: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    175.7788: real time    176.7137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456656E-02  (-0.4870040E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856400 magnetization       3.5727575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.51120136
  -exchange      EXHF   =      4799.98257475
  -V(xc)+E(xc)   XCENC  =      1967.01171874
  PAW double counting   =    318907.21328317  -318029.69942430
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.23075326
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19158272 eV

  energy without entropy =    -2095.16337324  energy(sigma->0) =    -2095.17747798
  exchange ACFDT corr.  =        -0.62224787  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2440
    SETDIJ:  cpu time      2.6885: real time      2.6986
    TRIAL :  cpu time     85.6363: real time     86.0886
    CORREC:  cpu time     86.6025: real time     87.0538
    CHARGE:  cpu time      0.2574: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.4284: real time    176.3574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4878909E-03  (-0.7410978E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856469 magnetization       3.5727503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52831517
  -exchange      EXHF   =      4799.98349009
  -V(xc)+E(xc)   XCENC  =      1967.01220255
  PAW double counting   =    318908.00443598  -318030.49146743
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21463616
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19207061 eV

  energy without entropy =    -2095.16386113  energy(sigma->0) =    -2095.17796587
  exchange ACFDT corr.  =        -0.62222742  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2439
    SETDIJ:  cpu time      2.6948: real time      2.7060
    TRIAL :  cpu time     85.5882: real time     86.0430
    CORREC:  cpu time     86.6681: real time     87.0839
    CHARGE:  cpu time      0.2619: real time      0.2636
    --------------------------------------------
      LOOP:  cpu time    175.4564: real time    176.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7388452E-04  (-0.1780340E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856322 magnetization       3.5727644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52906703
  -exchange      EXHF   =      4799.98370790
  -V(xc)+E(xc)   XCENC  =      1967.01228296
  PAW double counting   =    318908.23915443  -318030.72583028
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21461200
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19214449 eV

  energy without entropy =    -2095.16393501  energy(sigma->0) =    -2095.17803975
  exchange ACFDT corr.  =        -0.62222714  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2457
    SETDIJ:  cpu time      2.6932: real time      2.7044
    TRIAL :  cpu time     85.7862: real time     86.2499
    CORREC:  cpu time     86.3641: real time     86.8079
    CHARGE:  cpu time      0.2570: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.3549: real time    176.2793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1770437E-04  (-0.4513231E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856320 magnetization       3.5727743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52855281
  -exchange      EXHF   =      4799.98369955
  -V(xc)+E(xc)   XCENC  =      1967.01226359
  PAW double counting   =    318908.10002229  -318030.58673869
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21507566
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19216220 eV

  energy without entropy =    -2095.16395272  energy(sigma->0) =    -2095.17805746
  exchange ACFDT corr.  =        -0.62223790  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2461
    SETDIJ:  cpu time      2.6950: real time      2.7066
    TRIAL :  cpu time     85.7182: real time     86.1731
    CORREC:  cpu time     86.5893: real time     87.0341
    CHARGE:  cpu time      0.2618: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time    175.5100: real time    176.4368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4425633E-05  (-0.1487850E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856327 magnetization       3.5727756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52783973
  -exchange      EXHF   =      4799.98369142
  -V(xc)+E(xc)   XCENC  =      1967.01225356
  PAW double counting   =    318907.90393931  -318030.39077055
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21566017
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19216662 eV

  energy without entropy =    -2095.16395714  energy(sigma->0) =    -2095.17806188
  exchange ACFDT corr.  =        -0.62224526  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2493: real time      0.2509
    SETDIJ:  cpu time      2.6896: real time      2.7010
    TRIAL :  cpu time     85.4911: real time     85.9409
    CORREC:  cpu time     86.6117: real time     87.0596
    CHARGE:  cpu time      0.2563: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    175.3091: real time    176.2236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1436739E-05  (-0.6067995E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856301 magnetization       3.5727748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52808603
  -exchange      EXHF   =      4799.98376029
  -V(xc)+E(xc)   XCENC  =      1967.01228160
  PAW double counting   =    318907.81540561  -318030.30223457
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21551448
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19216806 eV

  energy without entropy =    -2095.16395858  energy(sigma->0) =    -2095.17806332
  exchange ACFDT corr.  =        -0.62224995  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2449
    SETDIJ:  cpu time      2.6887: real time      2.6996
    TRIAL :  cpu time     85.4297: real time     85.8635
    CORREC:  cpu time     86.6716: real time     87.1403
    EDDIAG:  cpu time     83.5302: real time     84.1664
    CHARGE:  cpu time      0.2757: real time      0.2773
    --------------------------------------------
      LOOP:  cpu time    258.8407: real time    260.3993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5890379E-06  (-0.2986130E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856282 magnetization       3.5727749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.70729008
  -Hartree energ DENC   =    -27113.52875493
  -exchange      EXHF   =      4799.98381144
  -V(xc)+E(xc)   XCENC  =      1967.01231071
  PAW double counting   =    318907.82734719  -318030.31415249
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21496554
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19216865 eV

  energy without entropy =    -2095.16395917  energy(sigma->0) =    -2095.17806391
  exchange ACFDT corr.  =        -0.62225393  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9285


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2710       2  -5.0984       3  -5.2812       4  -5.1681       5  -5.1290
       6  -5.1738       7  -5.1363       8  -5.2709       9  -5.2532      10  -5.1530
      11  -5.1692      12  -5.0952      13  -5.1944      14  -5.2104      15  -5.1139
      16  -5.2698      17 -70.7244      18 -70.7499      19 -70.7000      20 -70.7314
      21 -71.2021      22 -70.6940      23 -70.7062      24 -70.7334      25 -70.6925
      26 -70.8856      27 -70.7360      28 -70.7035      29 -70.7396      30 -70.7813
      31 -71.0760      32 -81.9818      33 -82.0304      34 -82.0853      35 -82.0973
      36 -82.0054      37 -81.9670      38 -82.0282      39 -82.0194      40 -82.0975
      41 -82.0805      42 -81.9714      43 -81.9500      44 -82.0679      45 -82.1538
      46 -81.9909      47 -81.9816      48 -82.0580      49 -82.1354      50 -81.9671
      51 -81.9918      52 -82.1408      53 -81.9937      54 -81.9556      55 -81.9609
      56 -81.9814      57 -81.9799      58 -82.0888      59 -82.0131      60 -82.0003
      61 -81.9872      62 -82.0443      63 -82.1263      64 -82.0202      65 -81.6576
      66 -81.6293      67 -81.6210      68 -81.6592      69 -81.8200      70 -81.6078
      71 -81.6210      72 -81.6284      73 -81.5783      74 -82.0595      75 -81.6562
      76 -81.6179      77 -81.6240      78 -81.6651      79 -82.2808      80 -63.4568
      81 -63.6267      82 -63.3769      83 -63.3894      84 -63.8185      85 -63.5176
      86 -63.4342      87 -63.3825      88 -63.3968      89 -63.4482      90 -63.4798
      91 -63.6022      92 -63.4218      93 -63.3787      94 -63.4968      95 -63.4275
      96 -64.5096      97 -64.3296      98 -64.2403      99 -64.2370     100 -64.3117
     101 -64.3601     102 -64.2156     103 -64.2331     104 -64.2421     105 -64.2104
     106 -64.5605     107 -64.2717     108 -64.2411     109 -64.2471     110 -64.2945
     111 -64.6608     112 -63.3811     113 -63.8669     114 -63.2990     115 -63.3442
     116 -63.7195     117 -63.3458     118 -63.2927     119 -63.2961     120 -63.3065
     121 -63.3309     122 -63.3761     123 -63.4114     124 -63.3499     125 -63.3088
     126 -63.4840     127 -63.4073     128 -64.3890     129 -64.2003     130 -64.1221
     131 -64.1487     132 -64.1597     133 -64.2384     134 -64.1230     135 -64.1077
     136 -64.1111     137 -64.0827     138 -64.4330     139 -64.1867     140 -64.1278
     141 -64.1175     142 -64.2076     143 -64.5673     144 -64.2961     145 -63.1036
     146 -63.1150     147 -63.0825     148 -63.1144     149 -63.4495     150 -63.0617
     151 -63.0928     152 -63.1044     153 -63.0462     154 -63.4024     155 -63.1053
     156 -63.0788     157 -63.1012     158 -63.1289     159 -64.0978     160 -64.1827
     161 -64.2628     162 -64.1782     163 -64.1785     164 -64.2227     165 -64.1455
     166 -64.1384     167 -64.1524     168 -64.2011     169 -64.1725     170 -64.1628
     171 -64.1270     172 -64.2157     173 -64.2199     174 -64.1570     175 -64.1991
     176 -63.1005     177 -63.0375     178 -64.3584     179 -63.1245     180 -63.0605
     181 -63.0754     182 -63.1178     183 -64.5864     184 -63.3965     185 -63.1071
     186 -63.0880     187 -63.0576     188 -63.1171     189 -63.3494     190 -63.0517
     191 -63.0980     192 -64.2420     193 -64.2136     194 -64.3086     195 -64.2923
     196 -64.2177     197 -64.2157     198 -64.2627     199 -64.3077     200 -64.3014
     201 -64.3766     202 -64.1919     203 -64.2009     204 -64.3730     205 -64.2805
     206 -64.1932     207 -64.2086     208 -42.7031



 E-fermi :  -1.2525     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2322163989

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8163      1.00000
      2     -23.7520      1.00000
      3     -23.7172      1.00000
      4     -23.6955      1.00000
      5     -23.5938      1.00000
      6     -23.5848      1.00000
      7     -23.5549      1.00000
      8     -23.5499      1.00000
      9     -23.4666      1.00000
     10     -23.3755      1.00000
     11     -23.3374      1.00000
     12     -23.2866      1.00000
     13     -23.2716      1.00000
     14     -23.2545      1.00000
     15     -23.2456      1.00000
     16     -23.2247      1.00000
     17     -23.0494      1.00000
     18     -23.0287      1.00000
     19     -23.0133      1.00000
     20     -22.9967      1.00000
     21     -22.9902      1.00000
     22     -22.9827      1.00000
     23     -22.9626      1.00000
     24     -22.9576      1.00000
     25     -22.9520      1.00000
     26     -22.9450      1.00000
     27     -22.9302      1.00000
     28     -22.9262      1.00000
     29     -22.7018      1.00000
     30     -22.6202      1.00000
     31     -22.5770      1.00000
     32     -22.5483      1.00000
     33     -22.4488      1.00000
     34     -22.3995      1.00000
     35     -22.3692      1.00000
     36     -22.3447      1.00000
     37     -22.3387      1.00000
     38     -22.3371      1.00000
     39     -22.3159      1.00000
     40     -22.3103      1.00000
     41     -22.2977      1.00000
     42     -22.2887      1.00000
     43     -22.2745      1.00000
     44     -22.2601      1.00000
     45     -22.1390      1.00000
     46     -21.9745      1.00000
     47     -21.9388      1.00000
     48     -21.9056      1.00000
     49     -21.8624      1.00000
     50     -21.8555      1.00000
     51     -21.8545      1.00000
     52     -21.8305      1.00000
     53     -21.8210      1.00000
     54     -21.8179      1.00000
     55     -21.8154      1.00000
     56     -21.8140      1.00000
     57     -21.8077      1.00000
     58     -21.7997      1.00000
     59     -21.7964      1.00000
     60     -21.7896      1.00000
     61     -21.7866      1.00000
     62     -21.7774      1.00000
     63     -21.7615      1.00000
     64     -21.7545      1.00000
     65     -21.7477      1.00000
     66     -21.7438      1.00000
     67     -21.7371      1.00000
     68     -21.5985      1.00000
     69     -21.5808      1.00000
     70     -21.5180      1.00000
     71     -21.4941      1.00000
     72     -21.4796      1.00000
     73     -21.4481      1.00000
     74     -21.4354      1.00000
     75     -21.4114      1.00000
     76     -21.4020      1.00000
     77     -21.3834      1.00000
     78     -21.3722      1.00000
     79     -21.3637      1.00000
     80     -21.3558      1.00000
     81     -21.3237      1.00000
     82     -21.3174      1.00000
     83     -21.2871      1.00000
     84     -21.2856      1.00000
     85     -21.2784      1.00000
     86     -21.2649      1.00000
     87     -21.2355      1.00000
     88     -21.1530      1.00000
     89     -21.1434      1.00000
     90     -21.0870      1.00000
     91     -21.0799      1.00000
     92     -21.0690      1.00000
     93     -21.0480      1.00000
     94     -21.0452      1.00000
     95     -21.0291      1.00000
     96     -21.0114      1.00000
     97     -21.0004      1.00000
     98     -20.9869      1.00000
     99     -20.9817      1.00000
    100     -20.9743      1.00000
    101     -20.9701      1.00000
    102     -20.9611      1.00000
    103     -20.9538      1.00000
    104     -20.9525      1.00000
    105     -20.9317      1.00000
    106     -20.9147      1.00000
    107     -20.9128      1.00000
    108     -20.9051      1.00000
    109     -20.8952      1.00000
    110     -20.8857      1.00000
    111     -20.8791      1.00000
    112     -20.8768      1.00000
    113     -20.8715      1.00000
    114     -20.8698      1.00000
    115     -20.8337      1.00000
    116     -20.8212      1.00000
    117     -20.7328      1.00000
    118     -20.7270      1.00000
    119     -20.6956      1.00000
    120     -20.6841      1.00000
    121     -20.6548      1.00000
    122     -20.6487      1.00000
    123     -20.5443      1.00000
    124     -20.5422      1.00000
    125     -20.5209      1.00000
    126     -20.5128      1.00000
    127     -20.4826      1.00000
    128     -20.4746      1.00000
    129     -13.5586      1.00000
    130     -13.5537      1.00000
    131     -13.5488      1.00000
    132     -13.5414      1.00000
    133     -13.5316      1.00000
    134     -13.5302      1.00000
    135     -13.5227      1.00000
    136     -13.5177      1.00000
    137     -13.5123      1.00000
    138     -13.5002      1.00000
    139     -13.4978      1.00000
    140     -13.4921      1.00000
    141     -13.4856      1.00000
    142     -13.4835      1.00000
    143     -13.4769      1.00000
    144     -13.4752      1.00000
    145     -13.4646      1.00000
    146     -13.4573      1.00000
    147     -13.4559      1.00000
    148     -13.4532      1.00000
    149     -13.4494      1.00000
    150     -13.4475      1.00000
    151     -13.4353      1.00000
    152     -13.4286      1.00000
    153     -13.4251      1.00000
    154     -13.4250      1.00000
    155     -13.4195      1.00000
    156     -13.4168      1.00000
    157     -13.4082      1.00000
    158     -13.4067      1.00000
    159     -13.3954      1.00000
    160     -13.3940      1.00000
    161     -13.3901      1.00000
    162     -13.3847      1.00000
    163     -13.3837      1.00000
    164     -13.3794      1.00000
    165     -13.3748      1.00000
    166     -13.3728      1.00000
    167     -13.3718      1.00000
    168     -13.3704      1.00000
    169     -13.3559      1.00000
    170     -13.3529      1.00000
    171     -13.3490      1.00000
    172     -13.3371      1.00000
    173     -13.3333      1.00000
    174     -13.3198      1.00000
    175     -13.3043      1.00000
    176     -13.2993      1.00000
    177     -11.5758      1.00000
    178     -11.4695      1.00000
    179     -11.3957      1.00000
    180     -11.3698      1.00000
    181     -10.9638      1.00000
    182     -10.9548      1.00000
    183     -10.8617      1.00000
    184     -10.8381      1.00000
    185     -10.8212      1.00000
    186     -10.8039      1.00000
    187     -10.7506      1.00000
    188     -10.7177      1.00000
    189     -10.6778      1.00000
    190     -10.6044      1.00000
    191     -10.5692      1.00000
    192     -10.5217      1.00000
    193     -10.2147      1.00000
    194     -10.1579      1.00000
    195     -10.1252      1.00000
    196     -10.0993      1.00000
    197     -10.0407      1.00000
    198     -10.0017      1.00000
    199      -9.9665      1.00000
    200      -9.9630      1.00000
    201      -9.9321      1.00000
    202      -9.8329      1.00000
    203      -9.8042      1.00000
    204      -9.7732      1.00000
    205      -9.5453      1.00000
    206      -9.4762      1.00000
    207      -9.3129      1.00000
    208      -9.2648      1.00000
    209      -9.0647      1.00000
    210      -9.0394      1.00000
    211      -9.0234      1.00000
    212      -8.9332      1.00000
    213      -8.8910      1.00000
    214      -8.8442      1.00000
    215      -8.8350      1.00000
    216      -8.8078      1.00000
    217      -8.8063      1.00000
    218      -8.7815      1.00000
    219      -8.7598      1.00000
    220      -8.7442      1.00000
    221      -8.6406      1.00000
    222      -8.5753      1.00000
    223      -8.4733      1.00000
    224      -8.4025      1.00000
    225      -8.3554      1.00000
    226      -8.1989      1.00000
    227      -8.1868      1.00000
    228      -8.1434      1.00000
    229      -8.0595      1.00000
    230      -8.0367      1.00000
    231      -7.9921      1.00000
    232      -7.9831      1.00000
    233      -7.9717      1.00000
    234      -7.9468      1.00000
    235      -7.9120      1.00000
    236      -7.9004      1.00000
    237      -7.8893      1.00000
    238      -7.8617      1.00000
    239      -7.8387      1.00000
    240      -7.8203      1.00000
    241      -7.8050      1.00000
    242      -7.7853      1.00000
    243      -7.7725      1.00000
    244      -7.7164      1.00000
    245      -7.7135      1.00000
    246      -7.6906      1.00000
    247      -7.6644      1.00000
    248      -7.6382      1.00000
    249      -7.5908      1.00000
    250      -7.5542      1.00000
    251      -7.5385      1.00000
    252      -7.5259      1.00000
    253      -7.5156      1.00000
    254      -7.4695      1.00000
    255      -7.4467      1.00000
    256      -7.4037      1.00000
    257      -7.3978      1.00000
    258      -7.3920      1.00000
    259      -7.3420      1.00000
    260      -7.3324      1.00000
    261      -7.2829      1.00000
    262      -7.2005      1.00000
    263      -6.8882      1.00000
    264      -6.8545      1.00000
    265      -6.8344      1.00000
    266      -6.8006      1.00000
    267      -6.7748      1.00000
    268      -6.7703      1.00000
    269      -6.7432      1.00000
    270      -6.7362      1.00000
    271      -6.7015      1.00000
    272      -6.6948      1.00000
    273      -6.6767      1.00000
    274      -6.6540      1.00000
    275      -6.6404      1.00000
    276      -6.5979      1.00000
    277      -6.5951      1.00000
    278      -6.5678      1.00000
    279      -6.5500      1.00000
    280      -6.5437      1.00000
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    282      -6.4839      1.00000
    283      -6.4646      1.00000
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    286      -6.3984      1.00000
    287      -6.3871      1.00000
    288      -6.3697      1.00000
    289      -6.3595      1.00000
    290      -6.3142      1.00000
    291      -6.2886      1.00000
    292      -6.2829      1.00000
    293      -6.2481      1.00000
    294      -6.2224      1.00000
    295      -6.2050      1.00000
    296      -6.1851      1.00000
    297      -6.1806      1.00000
    298      -6.1683      1.00000
    299      -6.1417      1.00000
    300      -6.1266      1.00000
    301      -6.1103      1.00000
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    304      -6.0485      1.00000
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    307      -5.9939      1.00000
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    309      -5.9134      1.00000
    310      -5.8684      1.00000
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    314      -5.7425      1.00000
    315      -5.7290      1.00000
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    544      -2.2420      1.00000
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    548      -2.1840      1.00000
    549      -2.1485      1.00000
    550      -2.1233      1.00000
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    565      -1.2322      0.50000
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    700      11.1743      0.00000
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    724      11.6215      0.00000
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    728      11.6873      0.00000
    729      11.7360      0.00000
    730      11.7479      0.00000
    731      11.8064      0.00000
    732      11.8118      0.00000
    733      11.8377      0.00000
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    735      11.8524      0.00000
    736      11.8545      0.00000
    737      11.8650      0.00000
    738      11.8733      0.00000
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    740      11.9245      0.00000
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    745      11.9909      0.00000
    746      12.0011      0.00000
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    749      12.0304      0.00000
    750      12.0391      0.00000
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    752      12.0770      0.00000
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    755      12.1221      0.00000
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    765      12.2486      0.00000
    766      12.2717      0.00000
    767      12.2828      0.00000
    768      12.3570      0.00000
 Fermi energy:        -1.2524966041

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7816      1.00000
      2     -23.7487      1.00000
      3     -23.7187      1.00000
      4     -23.6900      1.00000
      5     -23.5874      1.00000
      6     -23.5832      1.00000
      7     -23.5548      1.00000
      8     -23.5456      1.00000
      9     -23.4154      1.00000
     10     -23.3837      1.00000
     11     -23.3422      1.00000
     12     -23.2836      1.00000
     13     -23.2649      1.00000
     14     -23.2506      1.00000
     15     -23.2419      1.00000
     16     -23.2208      1.00000
     17     -23.0404      1.00000
     18     -23.0215      1.00000
     19     -23.0062      1.00000
     20     -22.9992      1.00000
     21     -22.9925      1.00000
     22     -22.9782      1.00000
     23     -22.9597      1.00000
     24     -22.9541      1.00000
     25     -22.9493      1.00000
     26     -22.9415      1.00000
     27     -22.9274      1.00000
     28     -22.9208      1.00000
     29     -22.6374      1.00000
     30     -22.6152      1.00000
     31     -22.5775      1.00000
     32     -22.5429      1.00000
     33     -22.4315      1.00000
     34     -22.3835      1.00000
     35     -22.3604      1.00000
     36     -22.3416      1.00000
     37     -22.3332      1.00000
     38     -22.3325      1.00000
     39     -22.3119      1.00000
     40     -22.3085      1.00000
     41     -22.2997      1.00000
     42     -22.2868      1.00000
     43     -22.2740      1.00000
     44     -22.2514      1.00000
     45     -21.9657      1.00000
     46     -21.9459      1.00000
     47     -21.9119      1.00000
     48     -21.8634      1.00000
     49     -21.8611      1.00000
     50     -21.8501      1.00000
     51     -21.8380      1.00000
     52     -21.8211      1.00000
     53     -21.8189      1.00000
     54     -21.8165      1.00000
     55     -21.8134      1.00000
     56     -21.8085      1.00000
     57     -21.7993      1.00000
     58     -21.7963      1.00000
     59     -21.7893      1.00000
     60     -21.7865      1.00000
     61     -21.7768      1.00000
     62     -21.7581      1.00000
     63     -21.7477      1.00000
     64     -21.7436      1.00000
     65     -21.7374      1.00000
     66     -21.7351      1.00000
     67     -21.6081      1.00000
     68     -21.5738      1.00000
     69     -21.5387      1.00000
     70     -21.4888      1.00000
     71     -21.4679      1.00000
     72     -21.4454      1.00000
     73     -21.4242      1.00000
     74     -21.4122      1.00000
     75     -21.3814      1.00000
     76     -21.3704      1.00000
     77     -21.3647      1.00000
     78     -21.3247      1.00000
     79     -21.3226      1.00000
     80     -21.2870      1.00000
     81     -21.2843      1.00000
     82     -21.2729      1.00000
     83     -21.2472      1.00000
     84     -21.2240      1.00000
     85     -21.1661      1.00000
     86     -21.1626      1.00000
     87     -21.1415      1.00000
     88     -21.1236      1.00000
     89     -21.0968      1.00000
     90     -21.0771      1.00000
     91     -21.0675      1.00000
     92     -21.0621      1.00000
     93     -21.0444      1.00000
     94     -21.0421      1.00000
     95     -21.0105      1.00000
     96     -21.0006      1.00000
     97     -20.9966      1.00000
     98     -20.9816      1.00000
     99     -20.9749      1.00000
    100     -20.9723      1.00000
    101     -20.9698      1.00000
    102     -20.9602      1.00000
    103     -20.9524      1.00000
    104     -20.9444      1.00000
    105     -20.9161      1.00000
    106     -20.9145      1.00000
    107     -20.9125      1.00000
    108     -20.8973      1.00000
    109     -20.8931      1.00000
    110     -20.8829      1.00000
    111     -20.8776      1.00000
    112     -20.8715      1.00000
    113     -20.8697      1.00000
    114     -20.8335      1.00000
    115     -20.8308      1.00000
    116     -20.8210      1.00000
    117     -20.7324      1.00000
    118     -20.7270      1.00000
    119     -20.6947      1.00000
    120     -20.6841      1.00000
    121     -20.6547      1.00000
    122     -20.6487      1.00000
    123     -20.5440      1.00000
    124     -20.5421      1.00000
    125     -20.5200      1.00000
    126     -20.5129      1.00000
    127     -20.4826      1.00000
    128     -20.4746      1.00000
    129     -13.5590      1.00000
    130     -13.5538      1.00000
    131     -13.5488      1.00000
    132     -13.5414      1.00000
    133     -13.5317      1.00000
    134     -13.5302      1.00000
    135     -13.5227      1.00000
    136     -13.5178      1.00000
    137     -13.5122      1.00000
    138     -13.5002      1.00000
    139     -13.4981      1.00000
    140     -13.4917      1.00000
    141     -13.4858      1.00000
    142     -13.4837      1.00000
    143     -13.4769      1.00000
    144     -13.4754      1.00000
    145     -13.4641      1.00000
    146     -13.4573      1.00000
    147     -13.4559      1.00000
    148     -13.4531      1.00000
    149     -13.4494      1.00000
    150     -13.4475      1.00000
    151     -13.4352      1.00000
    152     -13.4286      1.00000
    153     -13.4251      1.00000
    154     -13.4250      1.00000
    155     -13.4192      1.00000
    156     -13.4168      1.00000
    157     -13.4081      1.00000
    158     -13.4067      1.00000
    159     -13.3954      1.00000
    160     -13.3940      1.00000
    161     -13.3901      1.00000
    162     -13.3846      1.00000
    163     -13.3837      1.00000
    164     -13.3794      1.00000
    165     -13.3748      1.00000
    166     -13.3727      1.00000
    167     -13.3718      1.00000
    168     -13.3704      1.00000
    169     -13.3559      1.00000
    170     -13.3528      1.00000
    171     -13.3490      1.00000
    172     -13.3371      1.00000
    173     -13.3333      1.00000
    174     -13.3198      1.00000
    175     -13.3043      1.00000
    176     -13.2993      1.00000
    177     -11.5692      1.00000
    178     -11.4569      1.00000
    179     -11.3792      1.00000
    180     -11.3417      1.00000
    181     -10.9574      1.00000
    182     -10.9411      1.00000
    183     -10.8289      1.00000
    184     -10.8168      1.00000
    185     -10.8093      1.00000
    186     -10.7720      1.00000
    187     -10.7129      1.00000
    188     -10.6989      1.00000
    189     -10.6563      1.00000
    190     -10.5914      1.00000
    191     -10.5491      1.00000
    192     -10.4918      1.00000
    193     -10.1668      1.00000
    194     -10.1221      1.00000
    195     -10.0957      1.00000
    196     -10.0559      1.00000
    197     -10.0335      1.00000
    198      -9.9952      1.00000
    199      -9.9510      1.00000
    200      -9.9071      1.00000
    201      -9.8360      1.00000
    202      -9.8136      1.00000
    203      -9.7732      1.00000
    204      -9.7672      1.00000
    205      -9.2572      1.00000
    206      -9.0577      1.00000
    207      -8.9886      1.00000
    208      -8.9582      1.00000
    209      -8.9159      1.00000
    210      -8.8863      1.00000
    211      -8.8286      1.00000
    212      -8.8223      1.00000
    213      -8.7954      1.00000
    214      -8.7823      1.00000
    215      -8.7641      1.00000
    216      -8.6654      1.00000
    217      -8.6168      1.00000
    218      -8.4771      1.00000
    219      -8.4170      1.00000
    220      -8.3730      1.00000
    221      -8.2190      1.00000
    222      -8.1884      1.00000
    223      -8.1324      1.00000
    224      -8.0774      1.00000
    225      -8.0378      1.00000
    226      -8.0074      1.00000
    227      -7.9867      1.00000
    228      -7.9690      1.00000
    229      -7.9630      1.00000
    230      -7.9121      1.00000
    231      -7.9032      1.00000
    232      -7.8876      1.00000
    233      -7.8591      1.00000
    234      -7.8385      1.00000
    235      -7.8210      1.00000
    236      -7.8100      1.00000
    237      -7.7853      1.00000
    238      -7.7758      1.00000
    239      -7.7209      1.00000
    240      -7.7126      1.00000
    241      -7.6925      1.00000
    242      -7.6853      1.00000
    243      -7.6319      1.00000
    244      -7.5883      1.00000
    245      -7.5582      1.00000
    246      -7.5483      1.00000
    247      -7.5263      1.00000
    248      -7.4985      1.00000
    249      -7.4733      1.00000
    250      -7.4563      1.00000
    251      -7.4044      1.00000
    252      -7.3984      1.00000
    253      -7.3611      1.00000
    254      -7.3525      1.00000
    255      -7.3228      1.00000
    256      -7.2665      1.00000
    257      -7.1201      1.00000
    258      -7.0007      1.00000
    259      -6.8717      1.00000
    260      -6.8450      1.00000
    261      -6.8025      1.00000
    262      -6.7890      1.00000
    263      -6.7789      1.00000
    264      -6.7676      1.00000
    265      -6.7574      1.00000
    266      -6.7393      1.00000
    267      -6.7199      1.00000
    268      -6.6967      1.00000
    269      -6.6789      1.00000
    270      -6.6621      1.00000
    271      -6.6512      1.00000
    272      -6.6218      1.00000
    273      -6.5917      1.00000
    274      -6.5798      1.00000
    275      -6.5517      1.00000
    276      -6.5442      1.00000
    277      -6.5425      1.00000
    278      -6.5033      1.00000
    279      -6.4878      1.00000
    280      -6.4681      1.00000
    281      -6.4439      1.00000
    282      -6.4212      1.00000
    283      -6.3984      1.00000
    284      -6.3892      1.00000
    285      -6.3735      1.00000
    286      -6.3644      1.00000
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    288      -6.2987      1.00000
    289      -6.2780      1.00000
    290      -6.2492      1.00000
    291      -6.2305      1.00000
    292      -6.2184      1.00000
    293      -6.1997      1.00000
    294      -6.1649      1.00000
    295      -6.1485      1.00000
    296      -6.1425      1.00000
    297      -6.1263      1.00000
    298      -6.1114      1.00000
    299      -6.0690      1.00000
    300      -6.0562      1.00000
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    304      -5.9812      1.00000
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    308      -5.7804      1.00000
    309      -5.7681      1.00000
    310      -5.7530      1.00000
    311      -5.7365      1.00000
    312      -5.7005      1.00000
    313      -5.6683      1.00000
    314      -5.5552      1.00000
    315      -5.5117      1.00000
    316      -5.4889      1.00000
    317      -5.4501      1.00000
    318      -5.4096      1.00000
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    336      -5.0119      1.00000
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    768      12.3677      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.755   0.050  -0.147  -0.768  -0.056   0.135  -0.029   0.001   0.012  -0.009   0.029  -0.005   0.008
  0.050   2.583  -0.011  -0.056  -0.607   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.768  -0.056   0.135   0.790   0.063  -0.122   0.032   0.002  -0.010   0.006  -0.026   0.004  -0.007
 -0.056  -0.607   0.007   0.063   0.642  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.007
 -0.029  -0.072   0.043   0.032   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.006  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.007  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.732   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.817 628.523   6.281 873.621



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.2702: real time    156.3951
    FORNL :  cpu time      0.6584: real time      0.6628
    STRESS:  cpu time      2.1053: real time      2.1184
    FORCOR:  cpu time      0.2121: real time      0.2133
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.64665-13340.72605-14527.99630   331.38574  -222.92726   894.81166
  Hartree  8697.69647  9745.82510  8670.00701   208.03581  -170.35563   710.57758
  E(xc)   -3261.09461 -3257.02239 -3259.95635    -0.99656    -0.05738     0.28522
  Local  -10023.43606-12225.10843 -9961.88992  -534.67867   397.89499 -1601.75203
  n-local  -530.34614  -581.84044  -550.35020    13.06187     0.05053    -3.27123
  augment   651.95682   657.58936   653.56081    -3.82355     0.21620    -0.83993
  Kinetic 19621.57604 19629.90206 19621.21156   -10.58271     7.45266    -1.50451
  Fock    -3082.96403 -3078.52204 -3082.25548     0.35406    -1.32680     0.93399
  -------------------------------------------------------------------------------------
  Total     -49.03777   -52.68245   -40.44849     2.75599    10.94730    -0.75926
  in kB     -25.92336   -27.85009   -21.38272     1.45693     5.78719    -0.40137
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.350E+01 -.101E+02 0.313E+02   -.387E+01 0.104E+02 -.307E+02   0.279E+00 -.214E+00 -.438E+00
   0.223E+01 -.582E+01 0.206E+02   -.258E+01 0.557E+01 -.201E+02   0.260E+00 0.185E+00 -.372E+00
   0.305E+00 0.747E+01 0.278E+02   -.254E+00 -.824E+01 -.275E+02   -.258E-01 0.567E+00 -.278E+00
   -.332E+01 -.110E+02 0.312E+02   0.284E+01 0.106E+02 -.307E+02   0.340E+00 0.327E+00 -.398E+00
   0.421E+01 -.689E+01 0.316E+02   -.449E+01 0.667E+01 -.310E+02   0.207E+00 0.163E+00 -.455E+00
   0.533E+01 0.350E+01 0.237E+02   -.563E+01 -.345E+01 -.231E+02   0.222E+00 -.296E-01 -.392E+00
   0.136E+01 -.578E+01 0.287E+02   -.186E+01 0.538E+01 -.282E+02   0.365E+00 0.284E+00 -.387E+00
   0.181E+02 -.168E+02 0.264E+02   -.179E+02 0.160E+02 -.260E+02   -.105E+00 0.573E+00 -.346E+00
   0.187E+00 0.184E+01 -.190E+02   0.539E-01 -.153E+01 0.186E+02   -.179E+00 -.236E+00 0.255E+00
   -.981E+00 0.878E+01 -.274E+02   0.124E+01 -.846E+01 0.270E+02   -.193E+00 -.232E+00 0.339E+00
   -.286E+01 0.670E+01 -.285E+02   0.316E+01 -.665E+01 0.278E+02   -.219E+00 -.368E-01 0.511E+00
   -.366E+01 0.470E+01 -.258E+02   0.398E+01 -.446E+01 0.252E+02   -.234E+00 -.184E+00 0.406E+00
   -.688E+01 0.264E+01 -.224E+02   0.726E+01 -.228E+01 0.219E+02   -.276E+00 -.261E+00 0.343E+00
   -.150E+02 0.157E+02 -.479E+02   0.152E+02 -.152E+02 0.476E+02   -.165E+00 -.330E+00 0.268E+00
   -.417E+01 0.737E+01 -.266E+02   0.451E+01 -.711E+01 0.260E+02   -.253E+00 -.190E+00 0.412E+00
   -.274E+01 -.119E+02 -.335E+02   0.314E+01 0.116E+02 0.328E+02   -.291E+00 0.221E+00 0.522E+00
   -.134E+02 -.491E+01 -.567E+01   0.126E+02 0.456E+01 0.481E+01   0.881E+00 0.394E+00 0.891E+00
   -.112E+02 -.784E+01 -.688E+01   0.104E+02 0.715E+01 0.603E+01   0.765E+00 0.753E+00 0.888E+00
   -.122E+02 -.718E+01 -.600E+01   0.115E+02 0.645E+01 0.522E+01   0.795E+00 0.800E+00 0.809E+00
   -.113E+02 -.752E+01 -.461E+01   0.108E+02 0.689E+01 0.393E+01   0.547E+00 0.684E+00 0.704E+00
   -.119E+02 -.571E+01 -.634E+01   0.119E+02 0.616E+01 0.605E+01   0.415E-01 -.449E+00 0.288E+00
   -.122E+02 -.612E+01 -.520E+01   0.115E+02 0.549E+01 0.441E+01   0.788E+00 0.688E+00 0.823E+00
   -.113E+02 -.678E+01 -.575E+01   0.106E+02 0.614E+01 0.504E+01   0.804E+00 0.692E+00 0.734E+00
   0.127E+02 0.820E+01 0.647E+01   -.120E+02 -.753E+01 -.566E+01   -.795E+00 -.721E+00 -.845E+00
   0.128E+02 0.544E+01 0.560E+01   -.121E+02 -.483E+01 -.482E+01   -.805E+00 -.663E+00 -.806E+00
   0.147E+02 0.722E+01 0.904E+01   -.141E+02 -.652E+01 -.871E+01   -.561E+00 -.763E+00 -.336E+00
   0.130E+02 0.865E+01 0.568E+01   -.123E+02 -.798E+01 -.481E+01   -.774E+00 -.730E+00 -.910E+00
   0.115E+02 0.702E+01 0.495E+01   -.107E+02 -.633E+01 -.421E+01   -.849E+00 -.752E+00 -.769E+00
   0.962E+01 0.240E+01 0.271E+01   -.884E+01 -.177E+01 -.189E+01   -.811E+00 -.682E+00 -.860E+00
   0.116E+02 0.692E+01 0.720E+01   -.108E+02 -.625E+01 -.637E+01   -.883E+00 -.728E+00 -.857E+00
   0.124E+02 0.119E+02 0.147E+01   -.116E+02 -.103E+02 -.155E+01   -.755E+00 -.163E+01 0.103E+00
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.131E+02 0.170E+02   -.214E+01 -.405E+00 0.488E+00
   -.155E+02 -.169E+02 -.213E+02   0.176E+02 0.175E+02 0.207E+02   -.211E+01 -.565E+00 0.631E+00
   -.226E+02 -.117E+02 -.122E+02   0.250E+02 0.115E+02 0.115E+02   -.236E+01 0.137E+00 0.720E+00
   -.191E+02 -.586E+01 -.224E+02   0.210E+02 0.586E+01 0.220E+02   -.186E+01 -.430E-02 0.436E+00
   -.186E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.495E+00 0.706E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.165E+02   -.218E+01 -.392E+00 0.446E+00
   -.169E+02 -.119E+02 -.155E+02   0.190E+02 0.122E+02 0.151E+02   -.207E+01 -.269E+00 0.400E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.151E+00 0.608E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 -.641E-02 -.604E+00
   0.212E+02 0.117E+02 0.182E+02   -.229E+02 -.119E+02 -.177E+02   0.164E+01 0.113E+00 -.475E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.431E+00 -.587E+00
   0.187E+02 0.122E+02 0.178E+02   -.208E+02 -.126E+02 -.174E+02   0.200E+01 0.400E+00 -.430E+00
   -.111E+00 0.100E+02 0.190E+02   -.153E+01 -.104E+02 -.183E+02   0.162E+01 0.411E+00 -.739E+00
   0.185E+02 0.118E+02 0.180E+02   -.212E+02 -.116E+02 -.171E+02   0.262E+01 -.210E+00 -.929E+00
   0.178E+02 0.101E+02 0.178E+02   -.199E+02 -.105E+02 -.172E+02   0.201E+01 0.316E+00 -.616E+00
   0.181E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.559E+00 -.646E+00
   -.696E+01 0.587E+01 -.234E+02   0.946E+01 -.543E+01 0.205E+02   -.247E+01 -.442E+00 0.287E+01
   0.578E+01 0.532E+01 -.385E+02   -.373E+01 -.540E+01 0.367E+02   -.204E+01 0.818E-01 0.177E+01
   -.962E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.902E-01 0.263E+01
   -.919E+01 0.861E+01 -.269E+02   0.114E+02 -.865E+01 0.243E+02   -.222E+01 0.362E-01 0.261E+01
   -.965E+01 0.663E+01 -.250E+02   0.113E+02 -.650E+01 0.231E+02   -.167E+01 -.129E+00 0.190E+01
   -.127E+02 0.761E+01 -.286E+02   0.149E+02 -.735E+01 0.257E+02   -.210E+01 -.252E+00 0.289E+01
   -.658E+01 0.102E+02 -.254E+02   0.896E+01 -.101E+02 0.227E+02   -.235E+01 -.103E+00 0.267E+01
   -.758E+01 0.948E+01 -.252E+02   0.995E+01 -.935E+01 0.226E+02   -.232E+01 -.147E+00 0.257E+01
   0.128E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.234E+02   0.241E+01 0.536E-01 -.259E+01
   0.913E+01 -.901E+01 0.235E+02   -.115E+02 0.900E+01 -.210E+02   0.229E+01 0.101E-01 -.247E+01
   0.982E+01 -.373E+01 0.255E+02   -.123E+02 0.297E+01 -.224E+02   0.246E+01 0.747E+00 -.302E+01
   0.611E+01 -.926E+01 0.269E+02   -.853E+01 0.890E+01 -.247E+02   0.238E+01 0.345E+00 -.223E+01
   0.204E+01 -.165E+02 0.248E+02   -.433E+01 0.164E+02 -.222E+02   0.226E+01 0.613E-01 -.253E+01
   0.701E+01 -.874E+01 0.232E+02   -.940E+01 0.878E+01 -.204E+02   0.235E+01 -.378E-01 -.273E+01
   0.655E+01 -.656E+01 0.248E+02   -.854E+01 0.633E+01 -.225E+02   0.196E+01 0.228E+00 -.231E+01
   0.778E+01 -.104E+02 0.281E+02   -.101E+02 0.959E+01 -.247E+02   0.224E+01 0.834E+00 -.336E+01
   0.191E+01 -.246E+02 0.561E+01   -.519E+01 0.230E+02 -.555E+01   0.323E+01 0.150E+01 -.714E-01
   0.450E+00 -.996E+01 -.157E+02   -.391E+01 0.802E+01 0.180E+02   0.341E+01 0.191E+01 -.224E+01
   0.955E+00 -.136E+02 -.112E+02   -.416E+01 0.117E+02 0.130E+02   0.315E+01 0.184E+01 -.179E+01
   0.123E+01 -.180E+02 -.130E+02   -.459E+01 0.160E+02 0.150E+02   0.330E+01 0.199E+01 -.193E+01
   0.320E+00 -.185E+02 -.116E+02   -.354E+01 0.165E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.132E+00 -.156E+02 -.148E+02   -.307E+01 0.139E+02 0.162E+02   0.290E+01 0.172E+01 -.145E+01
   0.319E+00 -.149E+02 -.113E+02   -.372E+01 0.130E+02 0.133E+02   0.336E+01 0.190E+01 -.202E+01
   0.118E+01 -.176E+02 -.121E+02   -.434E+01 0.158E+02 0.141E+02   0.311E+01 0.186E+01 -.190E+01
   0.104E+01 0.148E+02 0.140E+02   0.211E+01 -.129E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.107E+01 0.162E+02 0.112E+02   0.430E+01 -.142E+02 -.132E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.277E+02 0.211E+02   -.123E+02 -.265E+02 -.238E+02   -.143E+01 -.121E+01 0.268E+01
   -.806E+00 0.156E+02 0.128E+02   0.413E+01 -.139E+02 -.149E+02   -.327E+01 -.173E+01 0.203E+01
   -.300E+01 0.143E+02 0.132E+02   0.633E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.176E+01 0.153E+02 0.758E+01   0.503E+01 -.134E+02 -.954E+01   -.322E+01 -.191E+01 0.192E+01
   -.469E+01 0.201E+02 0.153E+02   0.793E+01 -.180E+02 -.172E+02   -.319E+01 -.203E+01 0.187E+01
   0.523E+00 0.193E+02 0.128E+02   0.982E+00 -.179E+02 -.145E+02   -.149E+01 -.146E+01 0.169E+01
   0.678E+02 0.676E+02 -.185E+02   -.808E+02 -.812E+02 0.250E+02   0.105E+02 0.111E+02 -.532E+01
   0.672E+02 0.673E+02 -.202E+02   -.785E+02 -.809E+02 0.267E+02   0.913E+01 0.110E+02 -.528E+01
   0.646E+02 0.658E+02 -.190E+02   -.774E+02 -.786E+02 0.256E+02   0.103E+02 0.104E+02 -.539E+01
   0.645E+02 0.644E+02 -.201E+02   -.771E+02 -.770E+02 0.267E+02   0.102E+02 0.103E+02 -.532E+01
   -.290E+02 0.945E+02 -.391E+02   0.157E+02 -.108E+03 0.459E+02   0.109E+02 0.112E+02 -.544E+01
   0.617E+02 0.666E+02 -.197E+02   -.746E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.540E+01
   0.638E+02 0.588E+02 -.228E+02   -.765E+02 -.714E+02 0.295E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.641E+02 -.219E+02   -.765E+02 -.769E+02 0.285E+02   0.104E+02 0.104E+02 -.535E+01
   -.653E+02 -.649E+02 0.191E+02   0.782E+02 0.777E+02 -.257E+02   -.104E+02 -.104E+02 0.538E+01
   -.640E+02 -.710E+02 0.159E+02   0.770E+02 0.832E+02 -.225E+02   -.105E+02 -.987E+01 0.537E+01
   -.687E+02 -.655E+02 0.223E+02   0.816E+02 0.784E+02 -.286E+02   -.104E+02 -.105E+02 0.509E+01
   -.670E+02 -.509E+02 0.106E+02   0.788E+02 0.629E+02 -.169E+02   -.955E+01 -.980E+01 0.515E+01
   -.630E+02 -.601E+02 0.213E+02   0.758E+02 0.729E+02 -.279E+02   -.103E+02 -.104E+02 0.538E+01
   -.635E+02 -.684E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.102E+02 -.107E+02 0.561E+01
   -.583E+02 -.691E+02 0.262E+02   0.705E+02 0.825E+02 -.331E+02   -.981E+01 -.108E+02 0.564E+01
   -.628E+02 -.637E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.526E+01
   -.313E+02 -.579E+02 -.793E+02   0.387E+02 0.671E+02 0.951E+02   -.605E+01 -.745E+01 -.128E+02
   -.161E+02 -.454E+02 -.105E+03   0.217E+02 0.532E+02 0.122E+03   -.453E+01 -.631E+01 -.143E+02
   -.330E+02 -.423E+02 -.819E+02   0.404E+02 0.503E+02 0.978E+02   -.593E+01 -.642E+01 -.129E+02
   -.310E+02 -.517E+02 -.891E+02   0.379E+02 0.598E+02 0.105E+03   -.560E+01 -.660E+01 -.133E+02
   -.314E+02 -.508E+02 -.882E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.352E+02 -.452E+02 -.929E+02   0.429E+02 0.537E+02 0.109E+03   -.626E+01 -.687E+01 -.131E+02
   -.289E+02 -.454E+02 -.861E+02   0.360E+02 0.533E+02 0.102E+03   -.575E+01 -.637E+01 -.130E+02
   -.298E+02 -.482E+02 -.849E+02   0.372E+02 0.561E+02 0.101E+03   -.597E+01 -.636E+01 -.128E+02
   0.346E+02 0.434E+02 0.898E+02   -.416E+02 -.514E+02 -.106E+03   0.566E+01 0.651E+01 0.131E+02
   0.314E+02 0.474E+02 0.839E+02   -.386E+02 -.552E+02 -.100E+03   0.582E+01 0.630E+01 0.130E+02
   0.411E+02 0.608E+02 0.897E+02   -.482E+02 -.703E+02 -.105E+03   0.573E+01 0.769E+01 0.121E+02
   0.320E+02 0.456E+02 0.891E+02   -.397E+02 -.534E+02 -.105E+03   0.629E+01 0.631E+01 0.129E+02
   0.252E+02 0.404E+02 0.891E+02   -.323E+02 -.482E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.305E+02 0.474E+02 0.788E+02   -.380E+02 -.552E+02 -.948E+02   0.606E+01 0.631E+01 0.130E+02
   0.274E+02 0.505E+02 0.895E+02   -.348E+02 -.583E+02 -.106E+03   0.601E+01 0.631E+01 0.130E+02
   0.280E+02 0.478E+02 0.918E+02   -.344E+02 -.581E+02 -.107E+03   0.515E+01 0.831E+01 0.122E+02
   -.103E+03 -.382E+01 0.998E+01   0.121E+03 0.552E+01 -.123E+02   -.145E+02 -.140E+01 0.188E+01
   -.593E+02 -.991E+01 -.829E+02   0.782E+02 0.106E+02 0.811E+02   -.154E+02 -.555E+00 0.157E+01
   -.103E+03 -.879E+00 0.106E+02   0.121E+03 0.285E+01 -.131E+02   -.142E+02 -.161E+01 0.205E+01
   -.103E+03 -.313E+01 0.531E+01   0.121E+03 0.497E+01 -.755E+01   -.142E+02 -.150E+01 0.179E+01
   -.101E+03 0.335E+00 0.925E+01   0.117E+03 -.195E+00 -.112E+02   -.129E+02 -.116E+00 0.153E+01
   -.103E+03 -.221E+01 0.956E+01   0.121E+03 0.359E+01 -.123E+02   -.143E+02 -.112E+01 0.216E+01
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 -----------------------------------------------------------------------------------------------
   0.130E+00 -.164E+01 0.155E+01   -.696E-12 -.561E-12 0.135E-11   0.375E+00 0.945E+00 -.106E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60121      2.72450      4.97610         0.003182      0.016400     -0.007111
      1.60891     -1.00054     11.88481        -0.002554     -0.000724      0.002301
      1.85778     10.11253      4.95426         0.014145     -0.007884      0.000821
     -0.22451      6.48488     11.87400        -0.014520     -0.007078      0.001113
     10.92748      2.64910      4.98953         0.000678      0.000043      0.002188
      8.95098     -0.96366     11.85176         0.003182      0.011018     -0.006212
      9.10009     10.12856      4.99071        -0.009197     -0.006606      0.002148
      7.20470      6.46304     11.84129         0.018723     -0.010737      0.002866
     -0.06660      1.22785      1.92005        -0.002608     -0.004192      0.007545
     -2.03760     -2.43405      8.79697         0.000149      0.001654     -0.000149
     -1.86943      8.70537      1.87710         0.001009     -0.003090      0.000960
     -3.84785      5.08533      8.77752         0.002279     -0.000890     -0.005251
      7.27308      1.22756      1.91971         0.002915      0.000527      0.001870
      5.29599     -2.40732      8.81983         0.001375      0.001184      0.005735
      5.46983      8.73366      1.89149         0.000966     -0.000930     -0.001970
      3.48279      5.02261      8.76694         0.003177     -0.013142      0.002148
      1.85208     -5.25381     12.34313        -0.003680     -0.000935      0.002732
      2.03416      5.95014      5.47038        -0.000741      0.002230     -0.000085
      0.05581      2.29422     12.33848         0.000799     -0.000769     -0.000479
     11.18745     -1.59417      5.45765        -0.000608      0.001355     -0.001084
      9.20408     -5.19874     12.34820        -0.000863      0.001385     -0.000816
      9.36258      5.93563      5.46128         0.002700      0.001757      0.000022
      7.38033      2.28261     12.34193         0.000192      0.000828      0.000192
     -0.29723      5.45091      1.41725         0.000281     -0.001184     -0.001881
     -2.27930      1.81249      8.29913         0.000747     -0.000649      0.000811
     -2.12629     12.95739      1.38693        -0.002314     -0.002447     -0.000199
     -4.09185      9.30107      8.30032         0.000330      0.001207     -0.001286
      7.02072      5.44420      1.42761         0.000829     -0.000080     -0.000292
      5.04326      1.78391      8.30230         0.001290     -0.001786     -0.003215
      5.22519     12.96471      1.41868        -0.001918      0.000770     -0.000351
      3.23941      9.36094      8.26732         0.003323      0.004696      0.002020
      3.82981      5.40086      1.17166         0.001234      0.000702      0.005428
      1.84181      1.76395      8.06170         0.000276     -0.000461     -0.000454
      2.02984     12.89975      1.17070        -0.001150      0.000140     -0.001106
      0.03127      9.28729      8.03975        -0.001181     -0.000727      0.004207
     11.15919      5.39681      1.16936         0.003558      0.000364      0.001341
      9.18555      1.74742      8.06229         0.004266      0.001325     -0.001178
      9.34514     12.91574      1.16291        -0.002583      0.000415     -0.002823
      7.36827      9.24448      8.05966        -0.000140     -0.004329      0.004061
     -0.28734     -1.50777      5.71806        -0.003033      0.001494      0.002867
     -2.26876     -5.16990     12.56613         0.001384     -0.003937      0.000506
     -2.09490      5.98940      5.70410         0.002232      0.003700     -0.001869
     -4.07425      2.33703     12.58274        -0.009297      0.004285      0.003518
      7.11595     -1.53049      5.71479         0.002956      0.000250      0.002999
      5.03175     -5.17095     12.60275        -0.007083     -0.000609      0.002213
      5.22866      5.98503      5.71269        -0.000667     -0.000777     -0.000165
      3.24885      2.33986     12.58226         0.001244      0.001894     -0.000780
      3.77156      2.42971      1.05711         0.001692     -0.008547      0.003897
      1.74570     -1.22291      8.03011        -0.002399     -0.003937     -0.000630
      1.97545      9.92519      1.07344        -0.000433     -0.002014      0.000547
     -0.01705      6.29902      7.95663         0.001098      0.000023     -0.001243
     11.09633      2.40100      1.08229        -0.000626      0.000676      0.000895
      9.17048     -1.23099      7.96653         0.004241     -0.000929     -0.003483
      9.30248      9.92693      1.07439        -0.001228     -0.001744     -0.002581
      7.31463      6.26842      7.95583         0.001788     -0.010907     -0.002728
     -0.23103      1.46975      5.80862        -0.006903      0.004878      0.003386
     -2.22332     -2.18852     12.67806         0.000616     -0.001253      0.002198
     -2.04958      8.96795      5.80489         0.005196      0.000622      0.000564
     -4.02357      5.31433     12.67751        -0.006763     -0.004418      0.005176
      7.09024      1.45138      5.81522         0.001895     -0.001850     -0.001202
      5.09879     -2.19356     12.69119        -0.001047      0.003764     -0.001800
      5.29470      8.96889      5.79819        -0.004920     -0.000192      0.004313
      3.29205      5.31723     12.68279         0.001838      0.000629     -0.005387
      3.62089     -0.19535      2.67174        -0.003317     -0.003439     -0.001925
      1.63202     -3.85314      9.63599         0.000712      0.005094      0.001627
      1.83271      7.31828      2.74324         0.000256     -0.003010     -0.000645
     -0.15121      3.69252      9.62357        -0.004081     -0.001266     -0.004852
     10.95637     -0.20602      2.74595        -0.001621     -0.000260      0.000129
      8.98314     -3.84224      9.60589         0.002877      0.004805     -0.001044
      9.15694      7.31524      2.74317         0.006482      0.002360      0.004685
      7.17386      3.65751      9.62499         0.004876      0.008328     -0.000782
     -0.09174      4.07452      4.13647        -0.001497      0.003769     -0.000495
     -2.07526      0.42321     11.01219        -0.000498     -0.001090     -0.000561
     -1.95473     11.56599      4.10673        -0.001074      0.000368     -0.010315
     -3.87930      7.92474     11.01258         0.001133     -0.002320     -0.000134
      7.22694      4.06253      4.14472         0.001252      0.000341      0.000667
      5.24726      0.41359     11.02112         0.000040      0.001354     -0.001652
      5.48149     11.57348      4.12495        -0.003490      0.001613     -0.000473
      3.40171      7.93207     11.02874        -0.004016      0.000560      0.003396
     -1.79939     -1.97687      5.84215         0.000637      0.000154     -0.003361
     -3.79748     -5.62062     12.70085         0.000078      0.002221     -0.002260
     -3.62001      5.54665      5.84205        -0.000829      0.000591     -0.001320
     -5.60128      1.89631     12.71963         0.003059     -0.000355     -0.001938
      5.59870     -2.02237      5.87381        -0.001478      0.000196      0.004969
      3.51767     -5.63800     12.73349        -0.001131      0.002735      0.004271
      3.69988      5.54751      5.85401         0.005333     -0.001123     -0.000387
      1.72292      1.90028     12.71928        -0.001344     -0.000836     -0.000178
      5.35601      5.84024      1.03678        -0.000212     -0.001945      0.002598
      3.37533      2.17836      7.92488         0.001116      0.000327     -0.001964
      3.55331     13.34667      1.04560        -0.002571      0.001061     -0.000882
      1.56748      9.70912      7.91141         0.001008      0.003576      0.006535
     12.68511      5.84008      1.03336        -0.001608      0.000597     -0.002111
     10.70509      2.20716      7.91217        -0.001433      0.000536      0.000171
     10.86840     13.36621      1.01075        -0.002528     -0.001576     -0.004855
      8.89147      9.69152      7.92594         0.000632      0.000246     -0.002195
      3.88814      1.36627      2.28693        -0.005554     -0.000943      0.004387
      1.83576     -2.26287      9.26460        -0.001770      0.000299      0.001793
      2.10004      8.88332      2.31334         0.002100     -0.000275     -0.003641
      0.10239      5.26454      9.20459         0.001664     -0.001186     -0.001147
     11.22382      1.36189      2.31944         0.000727      0.000696     -0.001457
      9.28225     -2.28395      9.20124         0.004527      0.003881      0.000965
      9.42013      8.88226      2.31298        -0.002277      0.000128      0.000415
      7.44067      5.22156      9.19158        -0.001181     -0.001466     -0.000494
     -0.34744      2.50733      4.56536        -0.001299      0.001624      0.001420
     -2.34162     -1.14284     11.44188         0.002764     -0.002971      0.000092
     -2.18811     10.01608      4.56007         0.002911      0.002104      0.002327
     -4.15987      6.36427     11.44705         0.001893     -0.000953     -0.003219
      6.96532      2.49609      4.57785         0.002206      0.000311     -0.002259
      4.97394     -1.15051     11.45298        -0.000212      0.000378      0.000965
      5.18788     10.01453      4.56010        -0.000395     -0.001328     -0.001851
      3.17959      6.37481     11.43833        -0.005373      0.000718     -0.001911
      5.03462      2.33420      0.10841        -0.004897     -0.006942      0.004282
      3.05202     -1.33960      7.11615        -0.003753     -0.007530      0.002545
      3.23501      9.86117      0.11176        -0.000254      0.000480     -0.001912
      1.25114      6.22382      7.00363         0.002253      0.000455     -0.000315
     12.34632      2.28685      0.09993        -0.001247     -0.002233     -0.002205
     10.41858     -1.32793      6.99588        -0.003430      0.004459      0.003922
     10.56420      9.84494      0.11597         0.000275      0.000343     -0.000830
      8.56972      6.20031      6.98958         0.000645      0.000490      0.000344
     -1.48902      1.54654      6.76951         0.003373      0.000994     -0.002112
     -3.48379     -2.11929     13.64085         0.000552     -0.003710     -0.003383
     -3.30590      9.04850      6.76594         0.003226      0.004759      0.002383
     -5.28855      5.38483     13.63379         0.002291     -0.001462     -0.005249
      5.82071      1.51094      6.76667         0.001736     -0.002064     -0.003496
      3.84561     -2.12492     13.65875        -0.001430      0.003063      0.001420
      4.02631      9.06409      6.75280         0.002031     -0.001045     -0.001341
      2.03012      5.41486     13.63381        -0.004293     -0.002980      0.001015
      4.85557     -1.08458      2.12050        -0.003759     -0.001333     -0.000401
      2.87841     -4.67369      8.97167        -0.001011     -0.001596      0.006309
      3.05843      6.44485      2.12060         0.001738     -0.001802      0.005004
      1.08684      2.83971      8.98819         0.002784     -0.004505      0.000146
     12.18311     -1.07383      2.11506         0.000732     -0.000040     -0.000300
     10.19298     -4.74749      9.00890         0.000091      0.001955     -0.000660
     10.38390      6.43906      2.11810         0.000385     -0.000144     -0.001188
      8.40381      2.78133      9.01416         0.001541      0.001455      0.001923
     -1.32328      4.94226      4.75714         0.003713      0.002598     -0.004355
     -3.30712      1.28880     11.63579         0.002003     -0.006382     -0.002025
     -3.09754     12.48988      4.77167         0.001198      0.004254     -0.001552
     -5.10199      8.81373     11.62604        -0.001725     -0.003132      0.002736
      5.99438      4.93014      4.76931        -0.001193      0.000692     -0.000613
      4.02200      1.29484     11.63504         0.000606      0.002552     -0.004093
      4.28001     12.47571      4.75499        -0.004064     -0.002682      0.002337
      2.20800      8.81297     11.65123        -0.003724      0.001341      0.005051
      3.68806     -0.20644      4.29669        -0.003189     -0.002373      0.001445
      1.73612     -3.92551     11.22764        -0.004107      0.000217      0.005393
      1.91981      7.27885      4.34291        -0.000610      0.001237      0.000062
     -0.06102      3.63305     11.22112         0.000396     -0.001132      0.002103
     11.04456     -0.25943      4.34238        -0.000957      0.001529     -0.002004
      9.03405     -3.90828     11.20786        -0.000870      0.001240     -0.000083
      9.24529      7.27042      4.34134        -0.001693      0.000541     -0.003682
      7.25141      3.61887     11.22432        -0.001374      0.000181     -0.001784
     -0.17419      4.11582      2.53712         0.000330     -0.000466     -0.001519
     -2.15706      0.47454      9.41425        -0.000108     -0.001929      0.002508
     -2.02252     11.62979      2.51847        -0.002541     -0.000935      0.002068
     -3.95917      7.96535      9.41519        -0.002090      0.000434      0.000825
      7.13558      4.10731      2.54643         0.002255     -0.000016     -0.000647
      5.16601      0.45090      9.42169         0.000354     -0.000190     -0.002437
      5.38039     11.62575      2.52875        -0.003340      0.001383      0.001696
      3.39999      8.03527      9.43036         0.003325      0.006881      0.002163
      3.66929      3.89027      1.75707        -0.000152     -0.001679      0.005617
      1.65383      0.26426      8.66961         0.001317     -0.001252     -0.004639
      1.85988     11.39808      1.76301        -0.001168     -0.002843     -0.000820
     -0.13276      7.78122      8.62724         0.002351     -0.000178      0.003032
     11.01488      3.87993      1.74369         0.003240      0.000302     -0.000803
      9.06095      0.23672      8.65266         0.000582      0.005933      0.000897
      9.19844     11.40720      1.74559        -0.000610      0.002081     -0.001254
      7.20215      7.73877      8.64853        -0.000745      0.004297     -0.001140
     -0.12200     -0.00623      5.12678        -0.000685      0.001143     -0.002209
     -2.12219     -3.66076     11.98526         0.005074     -0.001438     -0.001684
     -1.93403      7.50082      5.11933         0.002681      0.004700      0.000031
     -3.90825      3.84461     11.99578         0.000932     -0.003059     -0.001194
      7.20609     -0.02169      5.12589         0.005638      0.000058     -0.001265
      5.20156     -3.67182     12.00899        -0.002095      0.002504      0.000665
      5.38831      7.49288      5.12583         0.000360      0.000011     -0.000618
      3.40330      3.85218     11.99420        -0.001723      0.001612     -0.002528
      1.31256      4.54352      4.73279         0.000558      0.002008     -0.001005
     -0.66948      0.88837     11.60531         0.000915      0.000189      0.001044
     -0.49641     11.99514      4.67957         0.002260      0.005722     -0.005982
     -2.47048      8.37460     11.61152        -0.001007     -0.002071     -0.002189
      8.63572      4.52861      4.72894         0.000329      0.001159      0.000563
      6.65748      0.87392     11.60794        -0.001707      0.000796     -0.003122
      6.89377     12.02075      4.71635        -0.002079      0.001229      0.001214
      4.83974      8.41239     11.59328        -0.004838     -0.000321      0.003589
      2.21071     -0.67561      2.12430        -0.003968     -0.002225     -0.000111
      0.23489     -4.33208      9.03749        -0.000967     -0.001705      0.000963
      0.42316      6.85630      2.15608         0.003254     -0.001865     -0.002087
     -1.55439      3.21983      9.03215         0.004207      0.000065      0.002617
      9.54755     -0.66297      2.15271         0.000255      0.001504     -0.000177
      7.56719     -4.28277      9.01254         0.001409      0.008834     -0.005284
      7.74728      6.85072      2.15922        -0.002772     -0.000745     -0.000536
      5.76733      3.19324      9.03080        -0.001524     -0.003934     -0.004419
      1.17125      1.76902      6.57743         0.000922      0.003392     -0.000728
     -0.82433     -1.88729     13.45095         0.000288     -0.003602      0.004390
     -0.64785      9.31022      6.55713         0.004783      0.002254      0.004133
     -2.62967      5.63312     13.45457         0.000536     -0.002403      0.000164
      8.48542      1.75581      6.59028         0.000684      0.003000      0.000652
      6.50467     -1.89021     13.44980        -0.000411     -0.000238     -0.001345
      6.68494      9.27200      6.58181        -0.000037      0.000276     -0.001918
      4.68825      5.64835     13.44227        -0.006050      0.001831     -0.001350
      2.37368      2.11326      0.29141        -0.003033     -0.000855      0.000445
      0.39060     -1.53414      7.19770        -0.001754     -0.000815     -0.000330
      0.57592      9.61724      0.30537         0.000237     -0.001287      0.001457
     -1.40831      5.97658      7.18152         0.005432      0.002412      0.002104
      9.69809      2.09349      0.31343        -0.002210      0.003029      0.003657
      7.77575     -1.54098      7.19659         0.001192      0.000705     -0.000187
      7.90299      9.62604      0.30183         0.000286      0.000404     -0.001840
      5.91099      5.96297      7.19205         0.000479      0.000042     -0.002721
      3.85274     -1.58041      5.49165         0.000337     -0.000971     -0.000132
 -----------------------------------------------------------------------------------
    total drift:                                0.008960     -0.067025      0.007747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19216865 eV

  energy  without entropy=    -2095.16395917  energy(sigma->0) =    -2095.17806391

 d Force = 0.1924042E-03[ 0.172E-03, 0.213E-03]  d Energy = 0.1958392E-03-0.343E-05
 d Force =-0.1115706E-01[-0.115E-01,-0.108E-01]  d Ewald  =-0.1115701E-01-0.456E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9388: real time      2.9540


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.292E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2248
 eigenvalue spectrum of G is  3.2603  0.2449  0.1690


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.6188: real time      6.8646
    FEWALD:  cpu time      0.0135: real time      0.0136
    ORTHCH:  cpu time      0.7350: real time      0.7417
    POTLOK:  cpu time      2.9262: real time      2.9427
    EDDIAG:  cpu time     83.2745: real time     83.8674
    CHARGE:  cpu time      0.2606: real time      0.2621
 writing wavefunctions
     LOOP+:  cpu time   1784.7866: real time   1803.0310


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2412: real time      0.2433
    SETDIJ:  cpu time      2.6915: real time      2.7060
    TRIAL :  cpu time     97.9849: real time     98.6329
    CORREC:  cpu time     91.3486: real time     91.9294
    CHARGE:  cpu time      0.2585: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    192.5399: real time    193.7867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2228564E-02  (-0.1915553E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855346 magnetization       3.5727416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.54391511
  -exchange      EXHF   =      4799.98408448
  -V(xc)+E(xc)   XCENC  =      1967.01247831
  PAW double counting   =    318907.63724706  -318030.12457196
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21696160
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18993949 eV

  energy without entropy =    -2095.16173001  energy(sigma->0) =    -2095.17583475
  exchange ACFDT corr.  =        -0.62235978  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2442
    SETDIJ:  cpu time      2.6945: real time      2.7063
    TRIAL :  cpu time     85.3872: real time     85.9318
    CORREC:  cpu time     86.4882: real time     87.0364
    CHARGE:  cpu time      0.2598: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    175.0734: real time    176.1920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928971E-02  (-0.3889238E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856010 magnetization       3.5727496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.54417931
  -exchange      EXHF   =      4799.98353681
  -V(xc)+E(xc)   XCENC  =      1967.01219530
  PAW double counting   =    318907.70686178  -318030.19345921
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21852317
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19186846 eV

  energy without entropy =    -2095.16365899  energy(sigma->0) =    -2095.17776372
  exchange ACFDT corr.  =        -0.62251255  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2453
    SETDIJ:  cpu time      2.6936: real time      2.7055
    TRIAL :  cpu time     85.6008: real time     86.1403
    CORREC:  cpu time     86.3292: real time     86.8929
    CHARGE:  cpu time      0.2630: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    175.1390: real time    176.2592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3894919E-03  (-0.6007427E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856189 magnetization       3.5727402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.55489012
  -exchange      EXHF   =      4799.98410947
  -V(xc)+E(xc)   XCENC  =      1967.01246163
  PAW double counting   =    318907.57041754  -318030.05770395
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20835186
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19225796 eV

  energy without entropy =    -2095.16404848  energy(sigma->0) =    -2095.17815322
  exchange ACFDT corr.  =        -0.62249473  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2456
    SETDIJ:  cpu time      2.6951: real time      2.7067
    TRIAL :  cpu time     85.4957: real time     86.0413
    CORREC:  cpu time     86.5814: real time     87.1201
    CHARGE:  cpu time      0.2630: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time    175.2910: real time    176.3922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5996355E-04  (-0.1442958E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856142 magnetization       3.5727477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.55369517
  -exchange      EXHF   =      4799.98433919
  -V(xc)+E(xc)   XCENC  =      1967.01253527
  PAW double counting   =    318907.54133237  -318030.02829814
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21023078
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19231792 eV

  energy without entropy =    -2095.16410844  energy(sigma->0) =    -2095.17821318
  exchange ACFDT corr.  =        -0.62249049  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2457
    SETDIJ:  cpu time      2.6902: real time      2.7021
    TRIAL :  cpu time     85.1783: real time     85.7091
    CORREC:  cpu time     86.5262: real time     87.0648
    CHARGE:  cpu time      0.2585: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    174.8984: real time    175.9910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439363E-04  (-0.3599840E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856176 magnetization       3.5727542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.55346934
  -exchange      EXHF   =      4799.98437603
  -V(xc)+E(xc)   XCENC  =      1967.01253435
  PAW double counting   =    318907.63581739  -318030.12279734
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21049273
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19233231 eV

  energy without entropy =    -2095.16412283  energy(sigma->0) =    -2095.17822757
  exchange ACFDT corr.  =        -0.62249740  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2455
    SETDIJ:  cpu time      2.6934: real time      2.7056
    TRIAL :  cpu time     85.2823: real time     85.8302
    CORREC:  cpu time     86.3519: real time     86.8970
    CHARGE:  cpu time      0.2536: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    174.8367: real time    175.9562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3560998E-05  (-0.1184735E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856177 magnetization       3.5727542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.55337481
  -exchange      EXHF   =      4799.98440476
  -V(xc)+E(xc)   XCENC  =      1967.01253952
  PAW double counting   =    318907.73233792  -318030.21940495
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21053764
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19233587 eV

  energy without entropy =    -2095.16412640  energy(sigma->0) =    -2095.17823113
  exchange ACFDT corr.  =        -0.62250165  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2462
    SETDIJ:  cpu time      2.6969: real time      2.7087
    TRIAL :  cpu time     85.3528: real time     85.8821
    CORREC:  cpu time     86.5607: real time     87.1541
    CHARGE:  cpu time      0.2589: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.1152: real time    176.2553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159385E-05  (-0.4906517E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856165 magnetization       3.5727526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.55332946
  -exchange      EXHF   =      4799.98443394
  -V(xc)+E(xc)   XCENC  =      1967.01254524
  PAW double counting   =    318907.81189135  -318030.29894854
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21062890
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19233703 eV

  energy without entropy =    -2095.16412755  energy(sigma->0) =    -2095.17823229
  exchange ACFDT corr.  =        -0.62250386  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2454
    SETDIJ:  cpu time      2.6952: real time      2.7073
    TRIAL :  cpu time     85.6532: real time     86.1949
    CORREC:  cpu time     86.4585: real time     86.9928
    EDDIAG:  cpu time     83.0403: real time     83.5703
    CHARGE:  cpu time      0.2969: real time      0.2983
    --------------------------------------------
      LOOP:  cpu time    258.3996: real time    260.0229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4864269E-06  (-0.2402858E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856173 magnetization       3.5727522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68781028
  -Hartree energ DENC   =    -27113.55352158
  -exchange      EXHF   =      4799.98446391
  -V(xc)+E(xc)   XCENC  =      1967.01255355
  PAW double counting   =    318907.85841310  -318030.34544961
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21049712
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19233752 eV

  energy without entropy =    -2095.16412804  energy(sigma->0) =    -2095.17823278
  exchange ACFDT corr.  =        -0.62250586  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9262


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0983       3  -5.2815       4  -5.1677       5  -5.1295
       6  -5.1737       7  -5.1362       8  -5.2709       9  -5.2531      10  -5.1528
      11  -5.1696      12  -5.0958      13  -5.1941      14  -5.2101      15  -5.1138
      16  -5.2698      17 -70.7242      18 -70.7503      19 -70.6994      20 -70.7321
      21 -71.2014      22 -70.6948      23 -70.7064      24 -70.7335      25 -70.6938
      26 -70.8864      27 -70.7353      28 -70.7028      29 -70.7392      30 -70.7813
      31 -71.0765      32 -81.9819      33 -82.0298      34 -82.0855      35 -82.0978
      36 -82.0053      37 -81.9671      38 -82.0284      39 -82.0184      40 -82.0971
      41 -82.0798      42 -81.9722      43 -81.9505      44 -82.0679      45 -82.1534
      46 -81.9907      47 -81.9815      48 -82.0578      49 -82.1350      50 -81.9673
      51 -81.9918      52 -82.1406      53 -81.9938      54 -81.9562      55 -81.9618
      56 -81.9811      57 -81.9797      58 -82.0891      59 -82.0137      60 -82.0004
      61 -81.9867      62 -82.0439      63 -82.1262      64 -82.0202      65 -81.6575
      66 -81.6295      67 -81.6212      68 -81.6596      69 -81.8196      70 -81.6083
      71 -81.6216      72 -81.6285      73 -81.5781      74 -82.0594      75 -81.6555
      76 -81.6182      77 -81.6241      78 -81.6649      79 -82.2805      80 -63.4569
      81 -63.6259      82 -63.3776      83 -63.3899      84 -63.8182      85 -63.5174
      86 -63.4344      87 -63.3821      88 -63.3969      89 -63.4477      90 -63.4798
      91 -63.6021      92 -63.4220      93 -63.3795      94 -63.4969      95 -63.4265
      96 -64.5096      97 -64.3301      98 -64.2405      99 -64.2369     100 -64.3118
     101 -64.3601     102 -64.2164     103 -64.2348     104 -64.2419     105 -64.2102
     106 -64.5606     107 -64.2714     108 -64.2413     109 -64.2473     110 -64.2939
     111 -64.6609     112 -63.3809     113 -63.8662     114 -63.2988     115 -63.3444
     116 -63.7189     117 -63.3465     118 -63.2928     119 -63.2969     120 -63.3076
     121 -63.3307     122 -63.3760     123 -63.4130     124 -63.3497     125 -63.3083
     126 -63.4854     127 -63.4065     128 -64.3891     129 -64.2002     130 -64.1225
     131 -64.1485     132 -64.1598     133 -64.2378     134 -64.1234     135 -64.1079
     136 -64.1117     137 -64.0823     138 -64.4323     139 -64.1861     140 -64.1279
     141 -64.1174     142 -64.2077     143 -64.5669     144 -64.2958     145 -63.1032
     146 -63.1154     147 -63.0819     148 -63.1150     149 -63.4487     150 -63.0626
     151 -63.0932     152 -63.1043     153 -63.0466     154 -63.4027     155 -63.1047
     156 -63.0786     157 -63.1012     158 -63.1289     159 -64.0972     160 -64.1823
     161 -64.2622     162 -64.1785     163 -64.1787     164 -64.2227     165 -64.1456
     166 -64.1384     167 -64.1519     168 -64.2003     169 -64.1719     170 -64.1630
     171 -64.1280     172 -64.2158     173 -64.2194     174 -64.1565     175 -64.1988
     176 -63.1006     177 -63.0373     178 -64.3578     179 -63.1242     180 -63.0609
     181 -63.0753     182 -63.1180     183 -64.5862     184 -63.3966     185 -63.1062
     186 -63.0882     187 -63.0588     188 -63.1173     189 -63.3493     190 -63.0511
     191 -63.0978     192 -64.2412     193 -64.2135     194 -64.3092     195 -64.2925
     196 -64.2180     197 -64.2150     198 -64.2613     199 -64.3081     200 -64.3010
     201 -64.3766     202 -64.1925     203 -64.2014     204 -64.3726     205 -64.2808
     206 -64.1937     207 -64.2091     208 -42.7025



 E-fermi :  -1.2514     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2313243628

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8162      1.00000
      2     -23.7518      1.00000
      3     -23.7171      1.00000
      4     -23.6955      1.00000
      5     -23.5937      1.00000
      6     -23.5848      1.00000
      7     -23.5550      1.00000
      8     -23.5498      1.00000
      9     -23.4666      1.00000
     10     -23.3753      1.00000
     11     -23.3373      1.00000
     12     -23.2867      1.00000
     13     -23.2717      1.00000
     14     -23.2545      1.00000
     15     -23.2457      1.00000
     16     -23.2247      1.00000
     17     -23.0495      1.00000
     18     -23.0286      1.00000
     19     -23.0133      1.00000
     20     -22.9966      1.00000
     21     -22.9901      1.00000
     22     -22.9829      1.00000
     23     -22.9626      1.00000
     24     -22.9577      1.00000
     25     -22.9520      1.00000
     26     -22.9451      1.00000
     27     -22.9301      1.00000
     28     -22.9261      1.00000
     29     -22.7017      1.00000
     30     -22.6202      1.00000
     31     -22.5769      1.00000
     32     -22.5482      1.00000
     33     -22.4488      1.00000
     34     -22.3994      1.00000
     35     -22.3691      1.00000
     36     -22.3446      1.00000
     37     -22.3386      1.00000
     38     -22.3370      1.00000
     39     -22.3159      1.00000
     40     -22.3104      1.00000
     41     -22.2977      1.00000
     42     -22.2889      1.00000
     43     -22.2746      1.00000
     44     -22.2601      1.00000
     45     -22.1388      1.00000
     46     -21.9745      1.00000
     47     -21.9388      1.00000
     48     -21.9056      1.00000
     49     -21.8618      1.00000
     50     -21.8552      1.00000
     51     -21.8541      1.00000
     52     -21.8303      1.00000
     53     -21.8210      1.00000
     54     -21.8177      1.00000
     55     -21.8155      1.00000
     56     -21.8141      1.00000
     57     -21.8078      1.00000
     58     -21.7999      1.00000
     59     -21.7963      1.00000
     60     -21.7892      1.00000
     61     -21.7868      1.00000
     62     -21.7775      1.00000
     63     -21.7614      1.00000
     64     -21.7545      1.00000
     65     -21.7483      1.00000
     66     -21.7440      1.00000
     67     -21.7372      1.00000
     68     -21.5984      1.00000
     69     -21.5808      1.00000
     70     -21.5178      1.00000
     71     -21.4939      1.00000
     72     -21.4795      1.00000
     73     -21.4479      1.00000
     74     -21.4352      1.00000
     75     -21.4114      1.00000
     76     -21.4017      1.00000
     77     -21.3833      1.00000
     78     -21.3722      1.00000
     79     -21.3637      1.00000
     80     -21.3559      1.00000
     81     -21.3237      1.00000
     82     -21.3174      1.00000
     83     -21.2877      1.00000
     84     -21.2856      1.00000
     85     -21.2781      1.00000
     86     -21.2650      1.00000
     87     -21.2350      1.00000
     88     -21.1535      1.00000
     89     -21.1435      1.00000
     90     -21.0873      1.00000
     91     -21.0800      1.00000
     92     -21.0693      1.00000
     93     -21.0479      1.00000
     94     -21.0456      1.00000
     95     -21.0291      1.00000
     96     -21.0112      1.00000
     97     -21.0003      1.00000
     98     -20.9869      1.00000
     99     -20.9819      1.00000
    100     -20.9744      1.00000
    101     -20.9701      1.00000
    102     -20.9611      1.00000
    103     -20.9539      1.00000
    104     -20.9526      1.00000
    105     -20.9318      1.00000
    106     -20.9149      1.00000
    107     -20.9131      1.00000
    108     -20.9050      1.00000
    109     -20.8954      1.00000
    110     -20.8858      1.00000
    111     -20.8792      1.00000
    112     -20.8769      1.00000
    113     -20.8715      1.00000
    114     -20.8701      1.00000
    115     -20.8339      1.00000
    116     -20.8213      1.00000
    117     -20.7329      1.00000
    118     -20.7265      1.00000
    119     -20.6958      1.00000
    120     -20.6840      1.00000
    121     -20.6548      1.00000
    122     -20.6490      1.00000
    123     -20.5446      1.00000
    124     -20.5415      1.00000
    125     -20.5211      1.00000
    126     -20.5127      1.00000
    127     -20.4826      1.00000
    128     -20.4748      1.00000
    129     -13.5589      1.00000
    130     -13.5536      1.00000
    131     -13.5487      1.00000
    132     -13.5413      1.00000
    133     -13.5318      1.00000
    134     -13.5300      1.00000
    135     -13.5225      1.00000
    136     -13.5177      1.00000
    137     -13.5121      1.00000
    138     -13.5000      1.00000
    139     -13.4980      1.00000
    140     -13.4919      1.00000
    141     -13.4856      1.00000
    142     -13.4834      1.00000
    143     -13.4767      1.00000
    144     -13.4750      1.00000
    145     -13.4643      1.00000
    146     -13.4571      1.00000
    147     -13.4556      1.00000
    148     -13.4532      1.00000
    149     -13.4492      1.00000
    150     -13.4476      1.00000
    151     -13.4351      1.00000
    152     -13.4287      1.00000
    153     -13.4249      1.00000
    154     -13.4248      1.00000
    155     -13.4192      1.00000
    156     -13.4169      1.00000
    157     -13.4081      1.00000
    158     -13.4071      1.00000
    159     -13.3952      1.00000
    160     -13.3939      1.00000
    161     -13.3900      1.00000
    162     -13.3847      1.00000
    163     -13.3843      1.00000
    164     -13.3793      1.00000
    165     -13.3753      1.00000
    166     -13.3730      1.00000
    167     -13.3714      1.00000
    168     -13.3703      1.00000
    169     -13.3557      1.00000
    170     -13.3528      1.00000
    171     -13.3496      1.00000
    172     -13.3370      1.00000
    173     -13.3339      1.00000
    174     -13.3197      1.00000
    175     -13.3041      1.00000
    176     -13.2999      1.00000
    177     -11.5758      1.00000
    178     -11.4694      1.00000
    179     -11.3957      1.00000
    180     -11.3697      1.00000
    181     -10.9637      1.00000
    182     -10.9547      1.00000
    183     -10.8616      1.00000
    184     -10.8381      1.00000
    185     -10.8212      1.00000
    186     -10.8038      1.00000
    187     -10.7504      1.00000
    188     -10.7176      1.00000
    189     -10.6778      1.00000
    190     -10.6044      1.00000
    191     -10.5691      1.00000
    192     -10.5217      1.00000
    193     -10.2146      1.00000
    194     -10.1578      1.00000
    195     -10.1254      1.00000
    196     -10.0994      1.00000
    197     -10.0407      1.00000
    198     -10.0017      1.00000
    199      -9.9663      1.00000
    200      -9.9629      1.00000
    201      -9.9321      1.00000
    202      -9.8329      1.00000
    203      -9.8041      1.00000
    204      -9.7732      1.00000
    205      -9.5450      1.00000
    206      -9.4760      1.00000
    207      -9.3126      1.00000
    208      -9.2648      1.00000
    209      -9.0647      1.00000
    210      -9.0390      1.00000
    211      -9.0230      1.00000
    212      -8.9330      1.00000
    213      -8.8911      1.00000
    214      -8.8442      1.00000
    215      -8.8351      1.00000
    216      -8.8076      1.00000
    217      -8.8063      1.00000
    218      -8.7816      1.00000
    219      -8.7598      1.00000
    220      -8.7441      1.00000
    221      -8.6405      1.00000
    222      -8.5754      1.00000
    223      -8.4733      1.00000
    224      -8.4025      1.00000
    225      -8.3553      1.00000
    226      -8.1989      1.00000
    227      -8.1866      1.00000
    228      -8.1433      1.00000
    229      -8.0594      1.00000
    230      -8.0367      1.00000
    231      -7.9918      1.00000
    232      -7.9832      1.00000
    233      -7.9718      1.00000
    234      -7.9468      1.00000
    235      -7.9121      1.00000
    236      -7.9005      1.00000
    237      -7.8894      1.00000
    238      -7.8617      1.00000
    239      -7.8389      1.00000
    240      -7.8204      1.00000
    241      -7.8049      1.00000
    242      -7.7853      1.00000
    243      -7.7726      1.00000
    244      -7.7165      1.00000
    245      -7.7133      1.00000
    246      -7.6905      1.00000
    247      -7.6644      1.00000
    248      -7.6382      1.00000
    249      -7.5908      1.00000
    250      -7.5542      1.00000
    251      -7.5384      1.00000
    252      -7.5258      1.00000
    253      -7.5155      1.00000
    254      -7.4695      1.00000
    255      -7.4467      1.00000
    256      -7.4038      1.00000
    257      -7.3977      1.00000
    258      -7.3919      1.00000
    259      -7.3419      1.00000
    260      -7.3322      1.00000
    261      -7.2829      1.00000
    262      -7.2002      1.00000
    263      -6.8882      1.00000
    264      -6.8548      1.00000
    265      -6.8346      1.00000
    266      -6.8005      1.00000
    267      -6.7747      1.00000
    268      -6.7701      1.00000
    269      -6.7433      1.00000
    270      -6.7363      1.00000
    271      -6.7014      1.00000
    272      -6.6946      1.00000
    273      -6.6769      1.00000
    274      -6.6540      1.00000
    275      -6.6404      1.00000
    276      -6.5979      1.00000
    277      -6.5950      1.00000
    278      -6.5679      1.00000
    279      -6.5501      1.00000
    280      -6.5437      1.00000
    281      -6.5156      1.00000
    282      -6.4839      1.00000
    283      -6.4645      1.00000
    284      -6.4301      1.00000
    285      -6.4109      1.00000
    286      -6.3985      1.00000
    287      -6.3870      1.00000
    288      -6.3699      1.00000
    289      -6.3596      1.00000
    290      -6.3142      1.00000
    291      -6.2886      1.00000
    292      -6.2829      1.00000
    293      -6.2480      1.00000
    294      -6.2224      1.00000
    295      -6.2050      1.00000
    296      -6.1851      1.00000
    297      -6.1805      1.00000
    298      -6.1681      1.00000
    299      -6.1418      1.00000
    300      -6.1266      1.00000
    301      -6.1102      1.00000
    302      -6.0711      1.00000
    303      -6.0687      1.00000
    304      -6.0485      1.00000
    305      -6.0305      1.00000
    306      -6.0142      1.00000
    307      -5.9938      1.00000
    308      -5.9593      1.00000
    309      -5.9134      1.00000
    310      -5.8684      1.00000
    311      -5.8338      1.00000
    312      -5.7927      1.00000
    313      -5.7659      1.00000
    314      -5.7426      1.00000
    315      -5.7288      1.00000
    316      -5.7032      1.00000
    317      -5.6786      1.00000
    318      -5.5730      1.00000
    319      -5.5527      1.00000
    320      -5.5183      1.00000
    321      -5.5092      1.00000
    322      -5.4262      1.00000
    323      -5.4018      1.00000
    324      -5.3929      1.00000
    325      -5.3644      1.00000
    326      -5.3461      1.00000
    327      -5.3383      1.00000
    328      -5.2962      1.00000
    329      -5.2880      1.00000
    330      -5.2728      1.00000
    331      -5.2397      1.00000
    332      -5.2040      1.00000
    333      -5.1986      1.00000
    334      -5.1644      1.00000
    335      -5.1567      1.00000
    336      -5.1120      1.00000
    337      -5.1058      1.00000
    338      -5.0787      1.00000
    339      -5.0671      1.00000
    340      -5.0420      1.00000
    341      -4.9933      1.00000
    342      -4.9797      1.00000
    343      -4.9692      1.00000
    344      -4.9529      1.00000
    345      -4.9399      1.00000
    346      -4.9263      1.00000
    347      -4.9112      1.00000
    348      -4.9040      1.00000
    349      -4.9005      1.00000
    350      -4.8691      1.00000
    351      -4.8523      1.00000
    352      -4.8347      1.00000
    353      -4.8205      1.00000
    354      -4.8118      1.00000
    355      -4.8060      1.00000
    356      -4.7827      1.00000
    357      -4.7814      1.00000
    358      -4.7593      1.00000
    359      -4.7446      1.00000
    360      -4.7256      1.00000
    361      -4.7028      1.00000
    362      -4.6893      1.00000
    363      -4.6827      1.00000
    364      -4.6730      1.00000
    365      -4.6622      1.00000
    366      -4.6559      1.00000
    367      -4.6453      1.00000
    368      -4.6115      1.00000
    369      -4.5949      1.00000
    370      -4.5791      1.00000
    371      -4.5631      1.00000
    372      -4.5531      1.00000
    373      -4.5442      1.00000
    374      -4.5333      1.00000
    375      -4.5180      1.00000
    376      -4.4965      1.00000
    377      -4.4775      1.00000
    378      -4.4736      1.00000
    379      -4.4656      1.00000
    380      -4.4594      1.00000
    381      -4.4389      1.00000
    382      -4.4312      1.00000
    383      -4.4257      1.00000
    384      -4.4036      1.00000
    385      -4.3997      1.00000
    386      -4.3958      1.00000
    387      -4.3745      1.00000
    388      -4.3593      1.00000
    389      -4.3370      1.00000
    390      -4.3187      1.00000
    391      -4.3129      1.00000
    392      -4.3068      1.00000
    393      -4.2870      1.00000
    394      -4.2776      1.00000
    395      -4.2569      1.00000
    396      -4.2484      1.00000
    397      -4.2299      1.00000
    398      -4.2146      1.00000
    399      -4.1932      1.00000
    400      -4.1852      1.00000
    401      -4.1729      1.00000
    402      -4.1528      1.00000
    403      -4.1355      1.00000
    404      -4.1153      1.00000
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    731      11.8064      0.00000
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    768      12.3557      0.00000
 Fermi energy:        -1.2514442103

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7815      1.00000
      2     -23.7485      1.00000
      3     -23.7186      1.00000
      4     -23.6900      1.00000
      5     -23.5873      1.00000
      6     -23.5831      1.00000
      7     -23.5549      1.00000
      8     -23.5455      1.00000
      9     -23.4154      1.00000
     10     -23.3836      1.00000
     11     -23.3422      1.00000
     12     -23.2837      1.00000
     13     -23.2649      1.00000
     14     -23.2506      1.00000
     15     -23.2420      1.00000
     16     -23.2207      1.00000
     17     -23.0404      1.00000
     18     -23.0216      1.00000
     19     -23.0062      1.00000
     20     -22.9991      1.00000
     21     -22.9924      1.00000
     22     -22.9784      1.00000
     23     -22.9598      1.00000
     24     -22.9541      1.00000
     25     -22.9493      1.00000
     26     -22.9415      1.00000
     27     -22.9273      1.00000
     28     -22.9208      1.00000
     29     -22.6373      1.00000
     30     -22.6152      1.00000
     31     -22.5774      1.00000
     32     -22.5429      1.00000
     33     -22.4314      1.00000
     34     -22.3834      1.00000
     35     -22.3603      1.00000
     36     -22.3416      1.00000
     37     -22.3330      1.00000
     38     -22.3325      1.00000
     39     -22.3119      1.00000
     40     -22.3085      1.00000
     41     -22.2997      1.00000
     42     -22.2869      1.00000
     43     -22.2741      1.00000
     44     -22.2513      1.00000
     45     -21.9658      1.00000
     46     -21.9459      1.00000
     47     -21.9118      1.00000
     48     -21.8628      1.00000
     49     -21.8608      1.00000
     50     -21.8497      1.00000
     51     -21.8376      1.00000
     52     -21.8211      1.00000
     53     -21.8186      1.00000
     54     -21.8166      1.00000
     55     -21.8134      1.00000
     56     -21.8088      1.00000
     57     -21.7995      1.00000
     58     -21.7962      1.00000
     59     -21.7890      1.00000
     60     -21.7867      1.00000
     61     -21.7769      1.00000
     62     -21.7581      1.00000
     63     -21.7483      1.00000
     64     -21.7439      1.00000
     65     -21.7374      1.00000
     66     -21.7350      1.00000
     67     -21.6080      1.00000
     68     -21.5736      1.00000
     69     -21.5385      1.00000
     70     -21.4888      1.00000
     71     -21.4678      1.00000
     72     -21.4453      1.00000
     73     -21.4242      1.00000
     74     -21.4123      1.00000
     75     -21.3813      1.00000
     76     -21.3705      1.00000
     77     -21.3648      1.00000
     78     -21.3245      1.00000
     79     -21.3227      1.00000
     80     -21.2876      1.00000
     81     -21.2844      1.00000
     82     -21.2730      1.00000
     83     -21.2470      1.00000
     84     -21.2236      1.00000
     85     -21.1657      1.00000
     86     -21.1624      1.00000
     87     -21.1415      1.00000
     88     -21.1235      1.00000
     89     -21.0975      1.00000
     90     -21.0773      1.00000
     91     -21.0675      1.00000
     92     -21.0623      1.00000
     93     -21.0446      1.00000
     94     -21.0423      1.00000
     95     -21.0103      1.00000
     96     -21.0007      1.00000
     97     -20.9963      1.00000
     98     -20.9819      1.00000
     99     -20.9749      1.00000
    100     -20.9724      1.00000
    101     -20.9699      1.00000
    102     -20.9602      1.00000
    103     -20.9526      1.00000
    104     -20.9445      1.00000
    105     -20.9161      1.00000
    106     -20.9146      1.00000
    107     -20.9128      1.00000
    108     -20.8974      1.00000
    109     -20.8932      1.00000
    110     -20.8833      1.00000
    111     -20.8778      1.00000
    112     -20.8715      1.00000
    113     -20.8700      1.00000
    114     -20.8337      1.00000
    115     -20.8306      1.00000
    116     -20.8211      1.00000
    117     -20.7325      1.00000
    118     -20.7265      1.00000
    119     -20.6949      1.00000
    120     -20.6840      1.00000
    121     -20.6548      1.00000
    122     -20.6490      1.00000
    123     -20.5443      1.00000
    124     -20.5414      1.00000
    125     -20.5202      1.00000
    126     -20.5128      1.00000
    127     -20.4826      1.00000
    128     -20.4748      1.00000
    129     -13.5593      1.00000
    130     -13.5538      1.00000
    131     -13.5487      1.00000
    132     -13.5413      1.00000
    133     -13.5320      1.00000
    134     -13.5301      1.00000
    135     -13.5225      1.00000
    136     -13.5178      1.00000
    137     -13.5121      1.00000
    138     -13.5000      1.00000
    139     -13.4983      1.00000
    140     -13.4915      1.00000
    141     -13.4858      1.00000
    142     -13.4836      1.00000
    143     -13.4767      1.00000
    144     -13.4752      1.00000
    145     -13.4637      1.00000
    146     -13.4571      1.00000
    147     -13.4556      1.00000
    148     -13.4532      1.00000
    149     -13.4492      1.00000
    150     -13.4476      1.00000
    151     -13.4351      1.00000
    152     -13.4287      1.00000
    153     -13.4249      1.00000
    154     -13.4248      1.00000
    155     -13.4189      1.00000
    156     -13.4168      1.00000
    157     -13.4081      1.00000
    158     -13.4071      1.00000
    159     -13.3952      1.00000
    160     -13.3939      1.00000
    161     -13.3900      1.00000
    162     -13.3846      1.00000
    163     -13.3842      1.00000
    164     -13.3793      1.00000
    165     -13.3753      1.00000
    166     -13.3730      1.00000
    167     -13.3714      1.00000
    168     -13.3703      1.00000
    169     -13.3557      1.00000
    170     -13.3527      1.00000
    171     -13.3496      1.00000
    172     -13.3369      1.00000
    173     -13.3339      1.00000
    174     -13.3197      1.00000
    175     -13.3041      1.00000
    176     -13.2999      1.00000
    177     -11.5691      1.00000
    178     -11.4568      1.00000
    179     -11.3791      1.00000
    180     -11.3416      1.00000
    181     -10.9574      1.00000
    182     -10.9410      1.00000
    183     -10.8289      1.00000
    184     -10.8168      1.00000
    185     -10.8093      1.00000
    186     -10.7719      1.00000
    187     -10.7128      1.00000
    188     -10.6988      1.00000
    189     -10.6563      1.00000
    190     -10.5914      1.00000
    191     -10.5492      1.00000
    192     -10.4918      1.00000
    193     -10.1669      1.00000
    194     -10.1221      1.00000
    195     -10.0957      1.00000
    196     -10.0559      1.00000
    197     -10.0335      1.00000
    198      -9.9951      1.00000
    199      -9.9510      1.00000
    200      -9.9071      1.00000
    201      -9.8360      1.00000
    202      -9.8136      1.00000
    203      -9.7732      1.00000
    204      -9.7671      1.00000
    205      -9.2572      1.00000
    206      -9.0578      1.00000
    207      -8.9885      1.00000
    208      -8.9581      1.00000
    209      -8.9156      1.00000
    210      -8.8864      1.00000
    211      -8.8287      1.00000
    212      -8.8224      1.00000
    213      -8.7954      1.00000
    214      -8.7824      1.00000
    215      -8.7641      1.00000
    216      -8.6654      1.00000
    217      -8.6169      1.00000
    218      -8.4770      1.00000
    219      -8.4169      1.00000
    220      -8.3729      1.00000
    221      -8.2188      1.00000
    222      -8.1885      1.00000
    223      -8.1322      1.00000
    224      -8.0775      1.00000
    225      -8.0377      1.00000
    226      -8.0073      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.050  -0.147  -0.768  -0.056   0.135  -0.029   0.001   0.012  -0.009   0.029  -0.005   0.008
  0.050   2.583  -0.011  -0.056  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.768  -0.056   0.135   0.790   0.063  -0.122   0.033   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.056  -0.606   0.007   0.063   0.641  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.008
 -0.029  -0.072   0.043   0.033   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.008  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.290
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.523   6.281 873.622



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.9905: real time    157.0489
    FORNL :  cpu time      0.6598: real time      0.6637
    STRESS:  cpu time      2.1019: real time      2.1151
    FORCOR:  cpu time      0.2112: real time      0.2125
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.68138-13340.95658-14527.71153   331.42545  -223.07861   894.78987
  Hartree  8697.64750  9745.71201  8670.19390   208.03876  -170.36159   710.61403
  E(xc)   -3261.09514 -3257.02242 -3259.95671    -0.99683    -0.05653     0.28560
  Local  -10023.34935-12224.77831 -9962.35073  -534.72210   398.03860 -1601.77653
  n-local  -530.31298  -581.84134  -550.32094    13.06774     0.02763    -3.28629
  augment   651.95643   657.58978   653.55939    -3.82315     0.21753    -0.83899
  Kinetic 19621.58186 19629.91404 19621.20091   -10.57984     7.46489    -1.50003
  Fock    -3082.96580 -3078.52217 -3082.25828     0.35226    -1.32650     0.93237
  -------------------------------------------------------------------------------------
  Total     -48.99849   -52.68461   -40.42359     2.76228    10.92541    -0.77997
  in kB     -25.90260   -27.85123   -21.36956     1.46026     5.77562    -0.41232
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.100E+02 0.312E+02   -.388E+01 0.103E+02 -.306E+02   0.279E+00 -.215E+00 -.437E+00
   0.221E+01 -.583E+01 0.206E+02   -.257E+01 0.558E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.401E+00 0.740E+01 0.278E+02   -.349E+00 -.818E+01 -.274E+02   -.261E-01 0.568E+00 -.278E+00
   -.339E+01 -.111E+02 0.312E+02   0.292E+01 0.106E+02 -.307E+02   0.340E+00 0.327E+00 -.399E+00
   0.420E+01 -.690E+01 0.316E+02   -.448E+01 0.668E+01 -.310E+02   0.208E+00 0.163E+00 -.455E+00
   0.535E+01 0.357E+01 0.236E+02   -.565E+01 -.352E+01 -.231E+02   0.222E+00 -.298E-01 -.391E+00
   0.130E+01 -.581E+01 0.287E+02   -.180E+01 0.542E+01 -.282E+02   0.366E+00 0.284E+00 -.388E+00
   0.182E+02 -.169E+02 0.265E+02   -.180E+02 0.161E+02 -.260E+02   -.106E+00 0.574E+00 -.346E+00
   0.190E+00 0.183E+01 -.189E+02   0.516E-01 -.152E+01 0.186E+02   -.179E+00 -.236E+00 0.255E+00
   -.987E+00 0.880E+01 -.274E+02   0.125E+01 -.849E+01 0.270E+02   -.193E+00 -.232E+00 0.339E+00
   -.285E+01 0.667E+01 -.285E+02   0.314E+01 -.663E+01 0.278E+02   -.220E+00 -.364E-01 0.510E+00
   -.366E+01 0.468E+01 -.258E+02   0.398E+01 -.443E+01 0.252E+02   -.233E+00 -.185E+00 0.406E+00
   -.686E+01 0.265E+01 -.224E+02   0.724E+01 -.230E+01 0.219E+02   -.276E+00 -.261E+00 0.343E+00
   -.149E+02 0.157E+02 -.479E+02   0.152E+02 -.152E+02 0.475E+02   -.165E+00 -.330E+00 0.268E+00
   -.417E+01 0.735E+01 -.266E+02   0.452E+01 -.709E+01 0.260E+02   -.253E+00 -.190E+00 0.412E+00
   -.273E+01 -.120E+02 -.335E+02   0.313E+01 0.117E+02 0.328E+02   -.291E+00 0.223E+00 0.521E+00
   -.134E+02 -.491E+01 -.566E+01   0.126E+02 0.456E+01 0.481E+01   0.880E+00 0.393E+00 0.891E+00
   -.112E+02 -.785E+01 -.690E+01   0.104E+02 0.716E+01 0.604E+01   0.767E+00 0.752E+00 0.888E+00
   -.122E+02 -.718E+01 -.600E+01   0.115E+02 0.644E+01 0.522E+01   0.796E+00 0.801E+00 0.811E+00
   -.113E+02 -.751E+01 -.462E+01   0.108E+02 0.688E+01 0.393E+01   0.547E+00 0.682E+00 0.708E+00
   -.119E+02 -.570E+01 -.632E+01   0.119E+02 0.615E+01 0.604E+01   0.413E-01 -.449E+00 0.286E+00
   -.122E+02 -.613E+01 -.521E+01   0.115E+02 0.550E+01 0.441E+01   0.788E+00 0.690E+00 0.824E+00
   -.113E+02 -.678E+01 -.575E+01   0.106E+02 0.614E+01 0.505E+01   0.805E+00 0.692E+00 0.732E+00
   0.127E+02 0.820E+01 0.648E+01   -.120E+02 -.754E+01 -.567E+01   -.797E+00 -.721E+00 -.846E+00
   0.128E+02 0.544E+01 0.560E+01   -.121E+02 -.483E+01 -.482E+01   -.805E+00 -.663E+00 -.806E+00
   0.147E+02 0.723E+01 0.905E+01   -.141E+02 -.653E+01 -.871E+01   -.559E+00 -.765E+00 -.341E+00
   0.130E+02 0.866E+01 0.569E+01   -.123E+02 -.799E+01 -.481E+01   -.776E+00 -.734E+00 -.909E+00
   0.115E+02 0.703E+01 0.496E+01   -.107E+02 -.633E+01 -.422E+01   -.851E+00 -.753E+00 -.769E+00
   0.962E+01 0.241E+01 0.272E+01   -.885E+01 -.179E+01 -.190E+01   -.812E+00 -.684E+00 -.861E+00
   0.116E+02 0.691E+01 0.719E+01   -.108E+02 -.624E+01 -.637E+01   -.881E+00 -.729E+00 -.854E+00
   0.123E+02 0.119E+02 0.147E+01   -.116E+02 -.103E+02 -.155E+01   -.752E+00 -.163E+01 0.971E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.170E+02   -.215E+01 -.410E+00 0.488E+00
   -.155E+02 -.169E+02 -.213E+02   0.176E+02 0.175E+02 0.207E+02   -.210E+01 -.568E+00 0.630E+00
   -.226E+02 -.117E+02 -.122E+02   0.250E+02 0.115E+02 0.115E+02   -.236E+01 0.138E+00 0.723E+00
   -.191E+02 -.586E+01 -.224E+02   0.210E+02 0.586E+01 0.220E+02   -.186E+01 -.243E-02 0.437E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.495E+00 0.702E+00
   -.193E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.218E+01 -.388E+00 0.445E+00
   -.169E+02 -.119E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.267E+00 0.397E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.137E+00 0.602E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 -.365E-02 -.604E+00
   0.213E+02 0.117E+02 0.182E+02   -.229E+02 -.119E+02 -.177E+02   0.164E+01 0.113E+00 -.476E+00
   0.194E+02 0.131E+02 0.186E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.427E+00 -.585E+00
   0.187E+02 0.122E+02 0.178E+02   -.208E+02 -.126E+02 -.174E+02   0.201E+01 0.392E+00 -.434E+00
   -.802E-01 0.998E+01 0.191E+02   -.156E+01 -.104E+02 -.183E+02   0.162E+01 0.414E+00 -.741E+00
   0.185E+02 0.118E+02 0.180E+02   -.211E+02 -.116E+02 -.171E+02   0.263E+01 -.207E+00 -.928E+00
   0.178E+02 0.101E+02 0.178E+02   -.199E+02 -.104E+02 -.171E+02   0.201E+01 0.317E+00 -.615E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.559E+00 -.645E+00
   -.695E+01 0.586E+01 -.234E+02   0.946E+01 -.542E+01 0.205E+02   -.247E+01 -.437E+00 0.287E+01
   0.579E+01 0.532E+01 -.385E+02   -.374E+01 -.540E+01 0.367E+02   -.204E+01 0.819E-01 0.178E+01
   -.962E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.901E-01 0.262E+01
   -.920E+01 0.860E+01 -.269E+02   0.115E+02 -.864E+01 0.243E+02   -.222E+01 0.347E-01 0.261E+01
   -.966E+01 0.662E+01 -.250E+02   0.114E+02 -.649E+01 0.231E+02   -.167E+01 -.126E+00 0.189E+01
   -.127E+02 0.761E+01 -.286E+02   0.149E+02 -.735E+01 0.257E+02   -.211E+01 -.249E+00 0.290E+01
   -.659E+01 0.102E+02 -.254E+02   0.898E+01 -.101E+02 0.227E+02   -.234E+01 -.987E-01 0.267E+01
   -.758E+01 0.944E+01 -.252E+02   0.994E+01 -.931E+01 0.226E+02   -.233E+01 -.125E+00 0.258E+01
   0.128E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.234E+02   0.243E+01 0.469E-01 -.261E+01
   0.913E+01 -.901E+01 0.235E+02   -.115E+02 0.900E+01 -.210E+02   0.230E+01 0.101E-01 -.247E+01
   0.981E+01 -.372E+01 0.255E+02   -.123E+02 0.297E+01 -.224E+02   0.246E+01 0.740E+00 -.302E+01
   0.609E+01 -.926E+01 0.270E+02   -.852E+01 0.891E+01 -.247E+02   0.240E+01 0.348E+00 -.224E+01
   0.205E+01 -.165E+02 0.248E+02   -.434E+01 0.164E+02 -.222E+02   0.226E+01 0.628E-01 -.253E+01
   0.701E+01 -.874E+01 0.232E+02   -.939E+01 0.879E+01 -.204E+02   0.235E+01 -.384E-01 -.272E+01
   0.651E+01 -.656E+01 0.248E+02   -.851E+01 0.633E+01 -.225E+02   0.198E+01 0.229E+00 -.233E+01
   0.780E+01 -.104E+02 0.281E+02   -.101E+02 0.960E+01 -.247E+02   0.223E+01 0.831E+00 -.336E+01
   0.190E+01 -.246E+02 0.561E+01   -.519E+01 0.230E+02 -.555E+01   0.323E+01 0.150E+01 -.704E-01
   0.452E+00 -.996E+01 -.157E+02   -.391E+01 0.802E+01 0.180E+02   0.341E+01 0.191E+01 -.224E+01
   0.972E+00 -.136E+02 -.112E+02   -.418E+01 0.118E+02 0.130E+02   0.315E+01 0.184E+01 -.179E+01
   0.120E+01 -.180E+02 -.130E+02   -.456E+01 0.160E+02 0.150E+02   0.331E+01 0.199E+01 -.192E+01
   0.312E+00 -.185E+02 -.116E+02   -.354E+01 0.165E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.128E+00 -.156E+02 -.148E+02   -.307E+01 0.138E+02 0.163E+02   0.290E+01 0.171E+01 -.145E+01
   0.316E+00 -.149E+02 -.112E+02   -.372E+01 0.130E+02 0.133E+02   0.335E+01 0.189E+01 -.203E+01
   0.121E+01 -.176E+02 -.121E+02   -.436E+01 0.158E+02 0.141E+02   0.310E+01 0.186E+01 -.190E+01
   0.104E+01 0.148E+02 0.140E+02   0.210E+01 -.129E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.109E+01 0.162E+02 0.112E+02   0.432E+01 -.142E+02 -.132E+02   -.317E+01 -.200E+01 0.190E+01
   0.138E+02 0.278E+02 0.210E+02   -.124E+02 -.265E+02 -.238E+02   -.143E+01 -.121E+01 0.268E+01
   -.803E+00 0.156E+02 0.128E+02   0.412E+01 -.139E+02 -.149E+02   -.327E+01 -.173E+01 0.203E+01
   -.300E+01 0.143E+02 0.132E+02   0.634E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.174E+01 0.153E+02 0.757E+01   0.502E+01 -.134E+02 -.953E+01   -.322E+01 -.191E+01 0.192E+01
   -.470E+01 0.201E+02 0.153E+02   0.794E+01 -.180E+02 -.172E+02   -.318E+01 -.203E+01 0.187E+01
   0.537E+00 0.193E+02 0.128E+02   0.971E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.169E+01
   0.678E+02 0.676E+02 -.185E+02   -.808E+02 -.812E+02 0.250E+02   0.105E+02 0.111E+02 -.532E+01
   0.673E+02 0.673E+02 -.202E+02   -.786E+02 -.809E+02 0.267E+02   0.913E+01 0.110E+02 -.528E+01
   0.646E+02 0.658E+02 -.190E+02   -.773E+02 -.786E+02 0.256E+02   0.103E+02 0.104E+02 -.539E+01
   0.645E+02 0.644E+02 -.202E+02   -.771E+02 -.770E+02 0.267E+02   0.102E+02 0.103E+02 -.532E+01
   -.290E+02 0.945E+02 -.392E+02   0.156E+02 -.108E+03 0.459E+02   0.109E+02 0.112E+02 -.544E+01
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 -----------------------------------------------------------------------------------------------
   0.136E+00 -.166E+01 0.154E+01   -.203E-12 -.171E-12 0.512E-12   0.396E+00 0.966E+00 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60133      2.72512      4.97584         0.002971      0.015869     -0.006947
      1.60881     -1.00056     11.88490        -0.002633     -0.000765      0.002482
      1.85831     10.11223      4.95429         0.013724     -0.007108      0.000936
     -0.22507      6.48460     11.87405        -0.014221     -0.007116      0.001080
     10.92750      2.64909      4.98961         0.000519      0.000124      0.002029
      8.95110     -0.96324     11.85152         0.003113      0.010773     -0.006050
      9.09974     10.12831      4.99079        -0.009158     -0.006108      0.002557
      7.20541      6.46263     11.84140         0.017937     -0.009785      0.002932
     -0.06670      1.22770      1.92034        -0.002787     -0.004213      0.007531
     -2.03760     -2.43399      8.79697         0.000109      0.001264      0.000099
     -1.86939      8.70525      1.87714         0.000856     -0.002980      0.001144
     -3.84776      5.08530      8.77733         0.002295     -0.000547     -0.004858
      7.27319      1.22759      1.91979         0.002658      0.000555      0.001941
      5.29605     -2.40727      8.82005         0.001220      0.001112      0.005549
      5.46987      8.73362      1.89142         0.000905     -0.000838     -0.001685
      3.48291      5.02210      8.76701         0.002809     -0.012833      0.002402
      1.85195     -5.25386     12.34324        -0.003954     -0.001281      0.002445
      2.03415      5.95021      5.47039         0.000397      0.001461     -0.000047
      0.05582      2.29421     12.33847         0.001008      0.000489      0.000221
     11.18742     -1.59411      5.45762         0.000740     -0.000819      0.001162
      9.20407     -5.19869     12.34816        -0.000910      0.001221     -0.001133
      9.36264      5.93569      5.46127         0.001935      0.001661     -0.000084
      7.38031      2.28262     12.34191         0.000002      0.000320     -0.000827
     -0.29722      5.45087      1.41717         0.000152     -0.001443     -0.002292
     -2.27928      1.81246      8.29917         0.000528     -0.000788      0.001258
     -2.12638     12.95732      1.38690        -0.002703     -0.002514     -0.000515
     -4.09183      9.30113      8.30028        -0.000669      0.000335      0.000450
      7.02075      5.44421      1.42762         0.000535     -0.000248      0.000043
      5.04330      1.78384      8.30217         0.000936     -0.002086     -0.003443
      5.22512     12.96474      1.41867         0.000318     -0.000863      0.000717
      3.23952      9.36112      8.26741         0.003288      0.004749      0.001793
      3.82987      5.40081      1.17180        -0.006195     -0.004005      0.004009
      1.84183      1.76393      8.06165         0.001630     -0.001729     -0.001870
      2.02978     12.89969      1.17069        -0.001472      0.001269     -0.000165
      0.03130      9.28729      8.03992         0.000025      0.001091      0.005998
     11.15928      5.39682      1.16938         0.001306     -0.000115     -0.002077
      9.18563      1.74747      8.06227         0.001667      0.002902     -0.000433
      9.34502     12.91575      1.16281        -0.001345      0.000623     -0.003171
      7.36824      9.24442      8.05972         0.001128      0.005060     -0.003087
     -0.28739     -1.50774      5.71805        -0.001330      0.003347      0.001201
     -2.26874     -5.16994     12.56613         0.000968     -0.004258     -0.000384
     -2.09481      5.98950      5.70405         0.000117      0.002384     -0.001853
     -4.07429      2.33705     12.58280        -0.006671     -0.001444      0.000068
      7.11599     -1.53049      5.71487         0.000213      0.000980      0.002261
      5.03159     -5.17090     12.60286        -0.005847      0.001194      0.002841
      5.22867      5.98502      5.71266         0.000042      0.000958     -0.000949
      3.24887      2.33989     12.58222        -0.001070      0.001980     -0.001602
      3.77147      2.42955      1.05726        -0.003438     -0.005516      0.002322
      1.74563     -1.22306      8.03009        -0.002722     -0.001991     -0.000333
      1.97544      9.92515      1.07342         0.000133     -0.002296     -0.000649
     -0.01696      6.29905      7.95664         0.000821     -0.002546     -0.001421
     11.09630      2.40100      1.08231         0.000337      0.001809     -0.001643
      9.17056     -1.23093      7.96649         0.000540      0.001086      0.000856
      9.30243      9.92690      1.07437         0.003776      0.002733     -0.003937
      7.31466      6.26825      7.95576        -0.001111      0.008536      0.002867
     -0.23114      1.46987      5.80868         0.009219     -0.001183     -0.009651
     -2.22326     -2.18860     12.67810         0.001074     -0.002455      0.001577
     -2.04938      8.96811      5.80495         0.003950     -0.003167      0.000374
     -4.02366      5.31419     12.67756         0.004677     -0.000818     -0.006810
      7.09034      1.45134      5.81516         0.000920     -0.000955     -0.001305
      5.09878     -2.19348     12.69117         0.000206      0.002099      0.001407
      5.29453      8.96888      5.79830         0.014689      0.000411     -0.008713
      3.29198      5.31730     12.68267        -0.004268     -0.002032     -0.003549
      3.62078     -0.19547      2.67174        -0.004962     -0.003191      0.000076
      1.63201     -3.85306      9.63609        -0.003648      0.000958      0.003811
      1.83276      7.31820      2.74321        -0.000597     -0.001508     -0.000057
     -0.15124      3.69245      9.62349         0.002988      0.000035      0.000528
     10.95634     -0.20602      2.74595        -0.000776      0.000636     -0.001955
      8.98320     -3.84208      9.60585         0.003890      0.003975      0.000622
      9.15704      7.31527      2.74320        -0.002615     -0.002100     -0.004368
      7.17393      3.65760      9.62494         0.000252      0.002709     -0.000545
     -0.09174      4.07462      4.13644        -0.000560      0.001841     -0.002107
     -2.07525      0.42315     11.01222         0.000709     -0.001573      0.000853
     -1.95470     11.56603      4.10666        -0.001993      0.002289     -0.006979
     -3.87930      7.92466     11.01257         0.000200     -0.001980     -0.000494
      7.22698      4.06254      4.14471         0.000889      0.001031      0.000248
      5.24723      0.41361     11.02104        -0.000208      0.002254     -0.001351
      5.48142     11.57349      4.12496        -0.004369      0.000557      0.000794
      3.40156      7.93211     11.02886        -0.005060      0.001682      0.002356
     -1.79941     -1.97685      5.84203        -0.001376     -0.000112     -0.002957
     -3.79750     -5.62054     12.70077         0.000394      0.002048     -0.002122
     -3.61996      5.54671      5.84199         0.001094      0.001217     -0.001058
     -5.60129      1.89627     12.71956         0.002022     -0.000053     -0.001580
      5.59867     -2.02229      5.87399         0.001424      0.000100      0.003831
      3.51756     -5.63792     12.73365        -0.003166      0.002494      0.004708
      3.69994      5.54750      5.85399        -0.000096     -0.000556     -0.000219
      1.72292      1.90026     12.71927        -0.000275     -0.000804      0.000174
      5.35601      5.84019      1.03687         0.000679     -0.001740      0.002803
      3.37537      2.17838      7.92481         0.000678     -0.000026     -0.001869
      3.55323     13.34672      1.04560        -0.002887      0.000888     -0.000485
      1.56753      9.70925      7.91166        -0.002027      0.002084      0.004996
     12.68512      5.84015      1.03331         0.001297      0.001535     -0.000300
     10.70511      2.20719      7.91217         0.001005      0.001066      0.000067
     10.86834     13.36615      1.01057        -0.003458     -0.002017     -0.005077
      8.89147      9.69153      7.92586        -0.000507     -0.000401     -0.001807
      3.88795      1.36621      2.28711        -0.005897     -0.001768      0.004824
      1.83569     -2.26289      9.26469        -0.001941      0.001647      0.001943
      2.10011      8.88325      2.31324         0.001887     -0.001592     -0.002452
      0.10245      5.26449      9.20453         0.001317     -0.002251     -0.000952
     11.22382      1.36193      2.31939        -0.001025     -0.002931      0.001579
      9.28240     -2.28382      9.20128         0.004845      0.005442      0.000199
      9.42011      8.88228      2.31295        -0.002011     -0.000033      0.000925
      7.44064      5.22155      9.19157         0.000720     -0.001611      0.000665
     -0.34750      2.50741      4.56540        -0.001849      0.003077      0.001391
     -2.34152     -1.14292     11.44191         0.003059     -0.002960      0.000494
     -2.18798     10.01613      4.56012         0.003204      0.003725      0.001704
     -4.15980      6.36418     11.44697         0.001427     -0.004192     -0.000514
      6.96540      2.49608      4.57779         0.003067      0.000849     -0.000432
      4.97392     -1.15047     11.45300        -0.000546      0.001904     -0.000203
      5.18786     10.01450      4.56003        -0.000936     -0.002587      0.000343
      3.17940      6.37482     11.43825        -0.005738      0.001212     -0.002271
      5.03447      2.33392      0.10854        -0.004437     -0.007140      0.004433
      3.05193     -1.33988      7.11620        -0.002747     -0.008306      0.001564
      3.23498      9.86118      0.11171        -0.000835      0.000549     -0.001351
      1.25122      6.22384      7.00364         0.001682     -0.000503     -0.000709
     12.34628      2.28676      0.09986        -0.003151     -0.001802     -0.000372
     10.41857     -1.32776      6.99593         0.001072      0.004005     -0.000585
     10.56424      9.84495      0.11591        -0.002794      0.000590      0.002136
      8.56974      6.20032      6.98960         0.002211     -0.000256     -0.000674
     -1.48898      1.54659      6.76950        -0.001823      0.001618      0.002495
     -3.48382     -2.11942     13.64076         0.000297     -0.003688     -0.003066
     -3.30576      9.04866      6.76599         0.004618      0.004375      0.001168
     -5.28857      5.38479     13.63368        -0.002219     -0.001569     -0.000949
      5.82075      1.51087      6.76656         0.003016     -0.001778     -0.002494
      3.84557     -2.12481     13.65877        -0.000156      0.003096     -0.000239
      4.02638      9.06407      6.75275        -0.007461      0.001664      0.007375
      2.02999      5.41475     13.63382        -0.001671     -0.003010     -0.001492
      4.85543     -1.08463      2.12047        -0.002929     -0.002742     -0.001396
      2.87836     -4.67374      8.97191        -0.000021     -0.002613      0.005327
      3.05849      6.44476      2.12079         0.003116     -0.002777      0.004364
      1.08693      2.83959      8.98823        -0.001790     -0.001731      0.002751
     12.18313     -1.07383      2.11505        -0.000561      0.000990      0.000536
     10.19300     -4.74743      9.00886        -0.001480      0.001752     -0.001299
     10.38394      6.43904      2.11806        -0.000410      0.001224      0.000268
      8.40389      2.78139      9.01420         0.002453      0.001314      0.001194
     -1.32320      4.94240      4.75703         0.002636      0.004350     -0.001582
     -3.30713      1.28865     11.63578        -0.001208     -0.002816      0.001304
     -3.09750     12.49005      4.77160         0.002571      0.002380     -0.002140
     -5.10201      8.81357     11.62611        -0.002052     -0.000724      0.001180
      5.99434      4.93014      4.76927         0.000232     -0.000925     -0.001508
      4.02200      1.29497     11.63491         0.001464      0.001379     -0.004416
      4.27987     12.47559      4.75510        -0.002025     -0.002571      0.002025
      2.20784      8.81299     11.65139        -0.003475      0.000715      0.004796
      3.68794     -0.20654      4.29671        -0.003156     -0.002157      0.001142
      1.73595     -3.92551     11.22780        -0.004258      0.000760      0.004447
      1.91978      7.27889      4.34290        -0.000797      0.001563      0.000354
     -0.06100      3.63302     11.22114        -0.000175     -0.000652     -0.001418
     11.04453     -0.25939      4.34234        -0.001138      0.001633     -0.000751
      9.03406     -3.90822     11.20785        -0.001316      0.001434     -0.001440
      9.24526      7.27045      4.34128         0.000578      0.001027     -0.000070
      7.25136      3.61888     11.22429        -0.001198      0.000801     -0.002319
     -0.17418      4.11581      2.53706         0.000195     -0.000557     -0.000258
     -2.15707      0.47448      9.41429        -0.000101     -0.001399      0.001163
     -2.02261     11.62976      2.51847        -0.003050     -0.001200     -0.001205
     -3.95922      7.96536      9.41521        -0.000975      0.001163     -0.002426
      7.13566      4.10731      2.54641         0.002236     -0.000245      0.000172
      5.16602      0.45089      9.42161         0.000139     -0.000742     -0.002473
      5.38025     11.62582      2.52880        -0.003420     -0.000059      0.000778
      3.40009      8.03553      9.43048         0.003021      0.007166      0.002892
      3.66928      3.89017      1.75726         0.000238     -0.001237      0.004945
      1.65387      0.26419      8.66945         0.001112     -0.001767     -0.004565
      1.85984     11.39803      1.76297        -0.001502     -0.002795     -0.000152
     -0.13268      7.78119      8.62735         0.002407      0.000462      0.002922
     11.01499      3.87996      1.74368         0.003323     -0.000422     -0.000259
      9.06099      0.23684      8.65265         0.000387      0.003089      0.000658
      9.19840     11.40724      1.74552        -0.001005      0.000125     -0.001707
      7.20212      7.73886      8.64847        -0.000931     -0.006287     -0.001510
     -0.12205     -0.00617      5.12674        -0.001501      0.002343     -0.000204
     -2.12200     -3.66082     11.98523         0.005073     -0.001344     -0.001166
     -1.93394      7.50092      5.11930         0.002767      0.006621      0.001421
     -3.90823      3.84451     11.99574         0.000503     -0.001799     -0.000953
      7.20631     -0.02169      5.12584         0.005678     -0.001623     -0.000873
      5.20146     -3.67176     12.00904        -0.001173     -0.000476     -0.000342
      5.38832      7.49288      5.12582        -0.000388      0.000705      0.000437
      3.40324      3.85218     11.99409        -0.001610      0.003610     -0.001934
      1.31256      4.54359      4.73275         0.002764      0.002220      0.000722
     -0.66946      0.88837     11.60533        -0.000055     -0.000693      0.000560
     -0.49635     11.99534      4.67930         0.001909      0.004398     -0.006297
     -2.47049      8.37453     11.61147         0.000084     -0.001499     -0.001182
      8.63574      4.52867      4.72897         0.000077      0.001308      0.000860
      6.65746      0.87398     11.60785        -0.000100      0.000652      0.000730
      6.89368     12.02080      4.71638        -0.002362      0.001913      0.001478
      4.83957      8.41240     11.59342        -0.002826     -0.000691      0.003691
      2.21057     -0.67568      2.12430         0.001137     -0.002970      0.000762
      0.23482     -4.33211      9.03755         0.002014      0.000516      0.002455
      0.42325      6.85622      2.15599         0.002994     -0.001827     -0.002115
     -1.55431      3.21980      9.03221        -0.003458     -0.002512     -0.000678
      9.54754     -0.66294      2.15269         0.000141     -0.000508     -0.001489
      7.56727     -4.28241      9.01234         0.001386      0.006487     -0.005636
      7.74722      6.85071      2.15922         0.004067      0.002806      0.001960
      5.76735      3.19314      9.03068         0.002577     -0.001490     -0.002705
      1.17125      1.76915      6.57739        -0.000962      0.003244     -0.001055
     -0.82433     -1.88742     13.45111         0.000085     -0.003188      0.004855
     -0.64771      9.31030      6.55725         0.005830      0.002365      0.005091
     -2.62968      5.63303     13.45455        -0.001277     -0.002972     -0.000311
      8.48543      1.75593      6.59029         0.001584      0.003122      0.001080
      6.50465     -1.89021     13.44976         0.000747      0.000078      0.000822
      6.68496      9.27204      6.58179        -0.003233     -0.001690     -0.003801
      4.68803      5.64841     13.44223        -0.004055      0.002429     -0.000484
      2.37361      2.11322      0.29142        -0.002515     -0.000902      0.002256
      0.39052     -1.53417      7.19769        -0.002604     -0.001235      0.000127
      0.57590      9.61717      0.30536         0.000165     -0.000957      0.002429
     -1.40817      5.97665      7.18152         0.001507      0.003255     -0.001739
      9.69799      2.09359      0.31354        -0.002568      0.003281      0.003652
      7.77580     -1.54096      7.19660         0.002485      0.001029      0.001729
      7.90300      9.62607      0.30177        -0.000195     -0.000020     -0.001763
      5.91103      5.96296      7.19198         0.000337     -0.000863     -0.001938
      3.85275     -1.58044      5.49167        -0.000183     -0.000698      0.001141
 -----------------------------------------------------------------------------------
    total drift:                                0.030615     -0.068227     -0.019094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19233752 eV

  energy  without entropy=    -2095.16412804  energy(sigma->0) =    -2095.17823278

 d Force = 0.1661713E-03[ 0.147E-03, 0.186E-03]  d Energy = 0.1688736E-03-0.270E-05
 d Force =-0.1947907E-01[-0.197E-01,-0.192E-01]  d Ewald  =-0.1947980E-01 0.723E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9332: real time      2.9474


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.278E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4789
 eigenvalue spectrum of G is  4.2082  0.1142  0.1142


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.1068
    FEWALD:  cpu time      0.0125: real time      0.0126
    ORTHCH:  cpu time      0.7391: real time      0.7446
    POTLOK:  cpu time      2.9354: real time      2.9491
    EDDIAG:  cpu time     83.1217: real time     83.6546
    CHARGE:  cpu time      0.2584: real time      0.2599
 writing wavefunctions
     LOOP+:  cpu time   1773.0235: real time   1791.9526


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2452
    SETDIJ:  cpu time      2.6913: real time      2.7045
    TRIAL :  cpu time     85.3697: real time     85.8930
    CORREC:  cpu time     86.6989: real time     87.2178
    CHARGE:  cpu time      0.2630: real time      0.2642
    --------------------------------------------
      LOOP:  cpu time    175.2813: real time    176.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3261675E-03  (-0.2360999E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856817 magnetization       3.5727321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.66351081
  -Hartree energ DENC   =    -27113.56717739
  -exchange      EXHF   =      4799.98498545
  -V(xc)+E(xc)   XCENC  =      1967.01276894
  PAW double counting   =    318907.41648578  -318029.90387215
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22120031
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19201087 eV

  energy without entropy =    -2095.16380139  energy(sigma->0) =    -2095.17790613
  exchange ACFDT corr.  =        -0.62256563  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2462
    SETDIJ:  cpu time      2.6909: real time      2.7063
    TRIAL :  cpu time     85.4161: real time     85.9922
    CORREC:  cpu time     86.5771: real time     87.0866
    CHARGE:  cpu time      0.2638: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    175.2043: real time    176.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375732E-03  (-0.4368206E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856722 magnetization       3.5727553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.66351081
  -Hartree energ DENC   =    -27113.58756826
  -exchange      EXHF   =      4799.98589302
  -V(xc)+E(xc)   XCENC  =      1967.01324908
  PAW double counting   =    318908.36234014  -318030.84946522
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20269601
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19224844 eV

  energy without entropy =    -2095.16403896  energy(sigma->0) =    -2095.17814370
  exchange ACFDT corr.  =        -0.62253020  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2464
    SETDIJ:  cpu time      2.6970: real time      2.7070
    TRIAL :  cpu time    126.1210: real time    126.7573
    CORREC:  cpu time     86.6180: real time     87.0803
    CHARGE:  cpu time      0.2630: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    215.9530: real time    217.0659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4371120E-04  (-0.7996934E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856732 magnetization       3.5727539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.66351081
  -Hartree energ DENC   =    -27113.58274468
  -exchange      EXHF   =      4799.98548044
  -V(xc)+E(xc)   XCENC  =      1967.01300787
  PAW double counting   =    318908.06547070  -318030.55288642
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20661886
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19229215 eV

  energy without entropy =    -2095.16408267  energy(sigma->0) =    -2095.17818741
  exchange ACFDT corr.  =        -0.62253586  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2452
    SETDIJ:  cpu time      2.6986: real time      2.7094
    TRIAL :  cpu time     85.3600: real time     85.8146
    CORREC:  cpu time     86.5758: real time     87.0250
    CHARGE:  cpu time      0.2627: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    175.1447: real time    176.0638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7983527E-05  (-0.1799654E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856782 magnetization       3.5727501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.66351081
  -Hartree energ DENC   =    -27113.58125909
  -exchange      EXHF   =      4799.98549743
  -V(xc)+E(xc)   XCENC  =      1967.01297820
  PAW double counting   =    318907.92313788  -318030.41039354
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20825982
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19230013 eV

  energy without entropy =    -2095.16409065  energy(sigma->0) =    -2095.17819539
  exchange ACFDT corr.  =        -0.62253776  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2445
    SETDIJ:  cpu time      2.6899: real time      2.7006
    TRIAL :  cpu time     85.3790: real time     85.8208
    CORREC:  cpu time     88.1247: real time     88.5860
    CHARGE:  cpu time      0.2617: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    176.7004: real time    177.6187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1792648E-05  (-0.5568812E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856851 magnetization       3.5727489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.66351081
  -Hartree energ DENC   =    -27113.58276060
  -exchange      EXHF   =      4799.98569277
  -V(xc)+E(xc)   XCENC  =      1967.01305042
  PAW double counting   =    318908.25272506  -318030.73989531
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20711308
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19230193 eV

  energy without entropy =    -2095.16409245  energy(sigma->0) =    -2095.17819719
  exchange ACFDT corr.  =        -0.62253729  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2447
    SETDIJ:  cpu time      2.6918: real time      2.7020
    TRIAL :  cpu time     85.7225: real time     86.1918
    CORREC:  cpu time     86.4774: real time     86.9210
    EDDIAG:  cpu time    109.6312: real time    110.2259
    CHARGE:  cpu time      0.2896: real time      0.2910
    --------------------------------------------
      LOOP:  cpu time    285.0569: real time    286.5847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5506954E-06  (-0.1949718E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856874 magnetization       3.5727492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.66351081
  -Hartree energ DENC   =    -27113.58321762
  -exchange      EXHF   =      4799.98574488
  -V(xc)+E(xc)   XCENC  =      1967.01307506
  PAW double counting   =    318908.61466461  -318031.10185577
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20673546
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19230248 eV

  energy without entropy =    -2095.16409300  energy(sigma->0) =    -2095.17819774
  exchange ACFDT corr.  =        -0.62253738  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9489


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0978       3  -5.2806       4  -5.1677       5  -5.1292
       6  -5.1742       7  -5.1364       8  -5.2718       9  -5.2536      10  -5.1530
      11  -5.1706      12  -5.0961      13  -5.1940      14  -5.2095      15  -5.1134
      16  -5.2697      17 -70.7248      18 -70.7501      19 -70.6988      20 -70.7318
      21 -71.2018      22 -70.6949      23 -70.7089      24 -70.7346      25 -70.6930
      26 -70.8880      27 -70.7361      28 -70.7022      29 -70.7392      30 -70.7809
      31 -71.0745      32 -81.9809      33 -82.0298      34 -82.0852      35 -82.0959
      36 -82.0057      37 -81.9660      38 -82.0284      39 -82.0205      40 -82.0974
      41 -82.0798      42 -81.9741      43 -81.9507      44 -82.0678      45 -82.1530
      46 -81.9903      47 -81.9825      48 -82.0578      49 -82.1348      50 -81.9660
      51 -81.9918      52 -82.1402      53 -81.9934      54 -81.9563      55 -81.9623
      56 -81.9811      57 -81.9790      58 -82.0892      59 -82.0142      60 -82.0001
      61 -81.9867      62 -82.0439      63 -82.1261      64 -82.0206      65 -81.6575
      66 -81.6297      67 -81.6208      68 -81.6584      69 -81.8199      70 -81.6074
      71 -81.6217      72 -81.6291      73 -81.5771      74 -82.0594      75 -81.6567
      76 -81.6174      77 -81.6242      78 -81.6650      79 -82.2803      80 -63.4571
      81 -63.6263      82 -63.3786      83 -63.3925      84 -63.8177      85 -63.5178
      86 -63.4341      87 -63.3822      88 -63.3955      89 -63.4478      90 -63.4794
      91 -63.6003      92 -63.4230      93 -63.3790      94 -63.4980      95 -63.4282
      96 -64.5100      97 -64.3299      98 -64.2401      99 -64.2369     100 -64.3109
     101 -64.3602     102 -64.2155     103 -64.2356     104 -64.2425     105 -64.2093
     106 -64.5600     107 -64.2724     108 -64.2407     109 -64.2470     110 -64.2942
     111 -64.6606     112 -63.3815     113 -63.8658     114 -63.2978     115 -63.3443
     116 -63.7191     117 -63.3463     118 -63.2949     119 -63.2970     120 -63.3063
     121 -63.3311     122 -63.3760     123 -63.4139     124 -63.3498     125 -63.3081
     126 -63.4828     127 -63.4059     128 -64.3895     129 -64.1993     130 -64.1224
     131 -64.1482     132 -64.1592     133 -64.2389     134 -64.1234     135 -64.1072
     136 -64.1128     137 -64.0812     138 -64.4320     139 -64.1871     140 -64.1273
     141 -64.1178     142 -64.2076     143 -64.5666     144 -64.2954     145 -63.1032
     146 -63.1154     147 -63.0815     148 -63.1140     149 -63.4491     150 -63.0626
     151 -63.0944     152 -63.1052     153 -63.0460     154 -63.4046     155 -63.1057
     156 -63.0779     157 -63.1010     158 -63.1287     159 -64.0969     160 -64.1816
     161 -64.2622     162 -64.1772     163 -64.1778     164 -64.2227     165 -64.1445
     166 -64.1385     167 -64.1533     168 -64.2009     169 -64.1712     170 -64.1652
     171 -64.1282     172 -64.2158     173 -64.2187     174 -64.1566     175 -64.2001
     176 -63.1006     177 -63.0364     178 -64.3576     179 -63.1250     180 -63.0606
     181 -63.0764     182 -63.1177     183 -64.5859     184 -63.3977     185 -63.1067
     186 -63.0891     187 -63.0582     188 -63.1167     189 -63.3485     190 -63.0504
     191 -63.0974     192 -64.2412     193 -64.2128     194 -64.3080     195 -64.2926
     196 -64.2170     197 -64.2153     198 -64.2630     199 -64.3079     200 -64.3010
     201 -64.3767     202 -64.1917     203 -64.2022     204 -64.3719     205 -64.2806
     206 -64.1938     207 -64.2089     208 -42.7022



 E-fermi :  -1.2515     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2307691239

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8160      1.00000
      2     -23.7518      1.00000
      3     -23.7170      1.00000
      4     -23.6955      1.00000
      5     -23.5937      1.00000
      6     -23.5849      1.00000
      7     -23.5547      1.00000
      8     -23.5499      1.00000
      9     -23.4665      1.00000
     10     -23.3751      1.00000
     11     -23.3372      1.00000
     12     -23.2866      1.00000
     13     -23.2717      1.00000
     14     -23.2543      1.00000
     15     -23.2458      1.00000
     16     -23.2248      1.00000
     17     -23.0494      1.00000
     18     -23.0286      1.00000
     19     -23.0132      1.00000
     20     -22.9964      1.00000
     21     -22.9900      1.00000
     22     -22.9829      1.00000
     23     -22.9628      1.00000
     24     -22.9575      1.00000
     25     -22.9519      1.00000
     26     -22.9451      1.00000
     27     -22.9300      1.00000
     28     -22.9261      1.00000
     29     -22.7015      1.00000
     30     -22.6203      1.00000
     31     -22.5769      1.00000
     32     -22.5484      1.00000
     33     -22.4487      1.00000
     34     -22.3994      1.00000
     35     -22.3690      1.00000
     36     -22.3444      1.00000
     37     -22.3385      1.00000
     38     -22.3369      1.00000
     39     -22.3158      1.00000
     40     -22.3103      1.00000
     41     -22.2978      1.00000
     42     -22.2889      1.00000
     43     -22.2744      1.00000
     44     -22.2600      1.00000
     45     -22.1387      1.00000
     46     -21.9742      1.00000
     47     -21.9385      1.00000
     48     -21.9058      1.00000
     49     -21.8620      1.00000
     50     -21.8557      1.00000
     51     -21.8538      1.00000
     52     -21.8299      1.00000
     53     -21.8213      1.00000
     54     -21.8172      1.00000
     55     -21.8157      1.00000
     56     -21.8137      1.00000
     57     -21.8076      1.00000
     58     -21.7993      1.00000
     59     -21.7962      1.00000
     60     -21.7900      1.00000
     61     -21.7865      1.00000
     62     -21.7775      1.00000
     63     -21.7615      1.00000
     64     -21.7548      1.00000
     65     -21.7479      1.00000
     66     -21.7439      1.00000
     67     -21.7363      1.00000
     68     -21.5984      1.00000
     69     -21.5808      1.00000
     70     -21.5179      1.00000
     71     -21.4940      1.00000
     72     -21.4795      1.00000
     73     -21.4479      1.00000
     74     -21.4352      1.00000
     75     -21.4116      1.00000
     76     -21.4018      1.00000
     77     -21.3833      1.00000
     78     -21.3722      1.00000
     79     -21.3635      1.00000
     80     -21.3559      1.00000
     81     -21.3240      1.00000
     82     -21.3170      1.00000
     83     -21.2874      1.00000
     84     -21.2855      1.00000
     85     -21.2784      1.00000
     86     -21.2651      1.00000
     87     -21.2351      1.00000
     88     -21.1525      1.00000
     89     -21.1437      1.00000
     90     -21.0870      1.00000
     91     -21.0804      1.00000
     92     -21.0698      1.00000
     93     -21.0484      1.00000
     94     -21.0464      1.00000
     95     -21.0291      1.00000
     96     -21.0116      1.00000
     97     -21.0006      1.00000
     98     -20.9872      1.00000
     99     -20.9819      1.00000
    100     -20.9745      1.00000
    101     -20.9704      1.00000
    102     -20.9616      1.00000
    103     -20.9545      1.00000
    104     -20.9533      1.00000
    105     -20.9316      1.00000
    106     -20.9151      1.00000
    107     -20.9132      1.00000
    108     -20.9054      1.00000
    109     -20.8953      1.00000
    110     -20.8854      1.00000
    111     -20.8790      1.00000
    112     -20.8766      1.00000
    113     -20.8719      1.00000
    114     -20.8697      1.00000
    115     -20.8340      1.00000
    116     -20.8214      1.00000
    117     -20.7327      1.00000
    118     -20.7270      1.00000
    119     -20.6962      1.00000
    120     -20.6846      1.00000
    121     -20.6544      1.00000
    122     -20.6484      1.00000
    123     -20.5440      1.00000
    124     -20.5422      1.00000
    125     -20.5216      1.00000
    126     -20.5132      1.00000
    127     -20.4822      1.00000
    128     -20.4742      1.00000
    129     -13.5580      1.00000
    130     -13.5541      1.00000
    131     -13.5489      1.00000
    132     -13.5413      1.00000
    133     -13.5309      1.00000
    134     -13.5305      1.00000
    135     -13.5225      1.00000
    136     -13.5185      1.00000
    137     -13.5120      1.00000
    138     -13.5005      1.00000
    139     -13.4972      1.00000
    140     -13.4913      1.00000
    141     -13.4861      1.00000
    142     -13.4836      1.00000
    143     -13.4766      1.00000
    144     -13.4750      1.00000
    145     -13.4638      1.00000
    146     -13.4576      1.00000
    147     -13.4555      1.00000
    148     -13.4540      1.00000
    149     -13.4490      1.00000
    150     -13.4484      1.00000
    151     -13.4353      1.00000
    152     -13.4294      1.00000
    153     -13.4251      1.00000
    154     -13.4247      1.00000
    155     -13.4191      1.00000
    156     -13.4173      1.00000
    157     -13.4082      1.00000
    158     -13.4069      1.00000
    159     -13.3950      1.00000
    160     -13.3936      1.00000
    161     -13.3901      1.00000
    162     -13.3853      1.00000
    163     -13.3840      1.00000
    164     -13.3789      1.00000
    165     -13.3755      1.00000
    166     -13.3740      1.00000
    167     -13.3714      1.00000
    168     -13.3699      1.00000
    169     -13.3559      1.00000
    170     -13.3523      1.00000
    171     -13.3498      1.00000
    172     -13.3372      1.00000
    173     -13.3336      1.00000
    174     -13.3193      1.00000
    175     -13.3037      1.00000
    176     -13.3001      1.00000
    177     -11.5757      1.00000
    178     -11.4694      1.00000
    179     -11.3956      1.00000
    180     -11.3697      1.00000
    181     -10.9638      1.00000
    182     -10.9547      1.00000
    183     -10.8619      1.00000
    184     -10.8380      1.00000
    185     -10.8209      1.00000
    186     -10.8035      1.00000
    187     -10.7503      1.00000
    188     -10.7175      1.00000
    189     -10.6778      1.00000
    190     -10.6044      1.00000
    191     -10.5691      1.00000
    192     -10.5216      1.00000
    193     -10.2147      1.00000
    194     -10.1577      1.00000
    195     -10.1251      1.00000
    196     -10.0994      1.00000
    197     -10.0406      1.00000
    198     -10.0016      1.00000
    199      -9.9662      1.00000
    200      -9.9629      1.00000
    201      -9.9320      1.00000
    202      -9.8327      1.00000
    203      -9.8042      1.00000
    204      -9.7730      1.00000
    205      -9.5447      1.00000
    206      -9.4759      1.00000
    207      -9.3123      1.00000
    208      -9.2648      1.00000
    209      -9.0644      1.00000
    210      -9.0388      1.00000
    211      -9.0227      1.00000
    212      -8.9329      1.00000
    213      -8.8910      1.00000
    214      -8.8443      1.00000
    215      -8.8350      1.00000
    216      -8.8077      1.00000
    217      -8.8064      1.00000
    218      -8.7814      1.00000
    219      -8.7596      1.00000
    220      -8.7440      1.00000
    221      -8.6404      1.00000
    222      -8.5754      1.00000
    223      -8.4733      1.00000
    224      -8.4028      1.00000
    225      -8.3552      1.00000
    226      -8.1987      1.00000
    227      -8.1866      1.00000
    228      -8.1433      1.00000
    229      -8.0594      1.00000
    230      -8.0365      1.00000
    231      -7.9922      1.00000
    232      -7.9830      1.00000
    233      -7.9716      1.00000
    234      -7.9468      1.00000
    235      -7.9120      1.00000
    236      -7.9003      1.00000
    237      -7.8893      1.00000
    238      -7.8616      1.00000
    239      -7.8390      1.00000
    240      -7.8205      1.00000
    241      -7.8051      1.00000
    242      -7.7853      1.00000
    243      -7.7724      1.00000
    244      -7.7165      1.00000
    245      -7.7134      1.00000
    246      -7.6907      1.00000
    247      -7.6643      1.00000
    248      -7.6381      1.00000
    249      -7.5909      1.00000
    250      -7.5541      1.00000
    251      -7.5384      1.00000
    252      -7.5259      1.00000
    253      -7.5155      1.00000
    254      -7.4696      1.00000
    255      -7.4467      1.00000
    256      -7.4036      1.00000
    257      -7.3978      1.00000
    258      -7.3919      1.00000
    259      -7.3419      1.00000
    260      -7.3321      1.00000
    261      -7.2828      1.00000
    262      -7.2001      1.00000
    263      -6.8880      1.00000
    264      -6.8552      1.00000
    265      -6.8340      1.00000
    266      -6.8005      1.00000
    267      -6.7748      1.00000
    268      -6.7702      1.00000
    269      -6.7434      1.00000
    270      -6.7363      1.00000
    271      -6.7011      1.00000
    272      -6.6947      1.00000
    273      -6.6771      1.00000
    274      -6.6542      1.00000
    275      -6.6403      1.00000
    276      -6.5979      1.00000
    277      -6.5950      1.00000
    278      -6.5681      1.00000
    279      -6.5499      1.00000
    280      -6.5436      1.00000
    281      -6.5161      1.00000
    282      -6.4841      1.00000
    283      -6.4645      1.00000
    284      -6.4303      1.00000
    285      -6.4110      1.00000
    286      -6.3985      1.00000
    287      -6.3869      1.00000
    288      -6.3701      1.00000
    289      -6.3596      1.00000
    290      -6.3141      1.00000
    291      -6.2886      1.00000
    292      -6.2828      1.00000
    293      -6.2481      1.00000
    294      -6.2225      1.00000
    295      -6.2049      1.00000
    296      -6.1852      1.00000
    297      -6.1806      1.00000
    298      -6.1683      1.00000
    299      -6.1418      1.00000
    300      -6.1267      1.00000
    301      -6.1101      1.00000
    302      -6.0712      1.00000
    303      -6.0689      1.00000
    304      -6.0486      1.00000
    305      -6.0304      1.00000
    306      -6.0142      1.00000
    307      -5.9937      1.00000
    308      -5.9593      1.00000
    309      -5.9133      1.00000
    310      -5.8683      1.00000
    311      -5.8338      1.00000
    312      -5.7927      1.00000
    313      -5.7659      1.00000
    314      -5.7425      1.00000
    315      -5.7287      1.00000
    316      -5.7032      1.00000
    317      -5.6784      1.00000
    318      -5.5730      1.00000
    319      -5.5526      1.00000
    320      -5.5182      1.00000
    321      -5.5092      1.00000
    322      -5.4263      1.00000
    323      -5.4015      1.00000
    324      -5.3930      1.00000
    325      -5.3644      1.00000
    326      -5.3461      1.00000
    327      -5.3381      1.00000
    328      -5.2961      1.00000
    329      -5.2881      1.00000
    330      -5.2725      1.00000
    331      -5.2397      1.00000
    332      -5.2039      1.00000
    333      -5.1985      1.00000
    334      -5.1643      1.00000
    335      -5.1568      1.00000
    336      -5.1120      1.00000
    337      -5.1058      1.00000
    338      -5.0787      1.00000
    339      -5.0672      1.00000
    340      -5.0419      1.00000
    341      -4.9933      1.00000
    342      -4.9797      1.00000
    343      -4.9691      1.00000
    344      -4.9529      1.00000
    345      -4.9397      1.00000
    346      -4.9263      1.00000
    347      -4.9113      1.00000
    348      -4.9040      1.00000
    349      -4.9003      1.00000
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    768      12.3545      0.00000
 Fermi energy:        -1.2515087043

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7813      1.00000
      2     -23.7485      1.00000
      3     -23.7185      1.00000
      4     -23.6901      1.00000
      5     -23.5873      1.00000
      6     -23.5832      1.00000
      7     -23.5546      1.00000
      8     -23.5457      1.00000
      9     -23.4153      1.00000
     10     -23.3834      1.00000
     11     -23.3420      1.00000
     12     -23.2836      1.00000
     13     -23.2650      1.00000
     14     -23.2504      1.00000
     15     -23.2421      1.00000
     16     -23.2209      1.00000
     17     -23.0403      1.00000
     18     -23.0214      1.00000
     19     -23.0061      1.00000
     20     -22.9989      1.00000
     21     -22.9923      1.00000
     22     -22.9783      1.00000
     23     -22.9596      1.00000
     24     -22.9543      1.00000
     25     -22.9492      1.00000
     26     -22.9416      1.00000
     27     -22.9272      1.00000
     28     -22.9208      1.00000
     29     -22.6373      1.00000
     30     -22.6152      1.00000
     31     -22.5774      1.00000
     32     -22.5431      1.00000
     33     -22.4314      1.00000
     34     -22.3833      1.00000
     35     -22.3602      1.00000
     36     -22.3413      1.00000
     37     -22.3329      1.00000
     38     -22.3324      1.00000
     39     -22.3118      1.00000
     40     -22.3085      1.00000
     41     -22.2998      1.00000
     42     -22.2869      1.00000
     43     -22.2740      1.00000
     44     -22.2513      1.00000
     45     -21.9655      1.00000
     46     -21.9456      1.00000
     47     -21.9121      1.00000
     48     -21.8631      1.00000
     49     -21.8610      1.00000
     50     -21.8494      1.00000
     51     -21.8378      1.00000
     52     -21.8213      1.00000
     53     -21.8181      1.00000
     54     -21.8161      1.00000
     55     -21.8137      1.00000
     56     -21.8088      1.00000
     57     -21.7989      1.00000
     58     -21.7961      1.00000
     59     -21.7897      1.00000
     60     -21.7864      1.00000
     61     -21.7769      1.00000
     62     -21.7585      1.00000
     63     -21.7479      1.00000
     64     -21.7438      1.00000
     65     -21.7366      1.00000
     66     -21.7349      1.00000
     67     -21.6074      1.00000
     68     -21.5735      1.00000
     69     -21.5383      1.00000
     70     -21.4892      1.00000
     71     -21.4681      1.00000
     72     -21.4454      1.00000
     73     -21.4245      1.00000
     74     -21.4124      1.00000
     75     -21.3815      1.00000
     76     -21.3703      1.00000
     77     -21.3648      1.00000
     78     -21.3244      1.00000
     79     -21.3232      1.00000
     80     -21.2873      1.00000
     81     -21.2843      1.00000
     82     -21.2733      1.00000
     83     -21.2469      1.00000
     84     -21.2239      1.00000
     85     -21.1655      1.00000
     86     -21.1624      1.00000
     87     -21.1413      1.00000
     88     -21.1233      1.00000
     89     -21.0961      1.00000
     90     -21.0775      1.00000
     91     -21.0676      1.00000
     92     -21.0627      1.00000
     93     -21.0452      1.00000
     94     -21.0430      1.00000
     95     -21.0104      1.00000
     96     -21.0007      1.00000
     97     -20.9966      1.00000
     98     -20.9817      1.00000
     99     -20.9755      1.00000
    100     -20.9726      1.00000
    101     -20.9701      1.00000
    102     -20.9605      1.00000
    103     -20.9531      1.00000
    104     -20.9451      1.00000
    105     -20.9161      1.00000
    106     -20.9148      1.00000
    107     -20.9129      1.00000
    108     -20.8973      1.00000
    109     -20.8933      1.00000
    110     -20.8828      1.00000
    111     -20.8780      1.00000
    112     -20.8719      1.00000
    113     -20.8696      1.00000
    114     -20.8338      1.00000
    115     -20.8300      1.00000
    116     -20.8213      1.00000
    117     -20.7323      1.00000
    118     -20.7270      1.00000
    119     -20.6953      1.00000
    120     -20.6847      1.00000
    121     -20.6544      1.00000
    122     -20.6484      1.00000
    123     -20.5438      1.00000
    124     -20.5421      1.00000
    125     -20.5207      1.00000
    126     -20.5133      1.00000
    127     -20.4822      1.00000
    128     -20.4742      1.00000
    129     -13.5583      1.00000
    130     -13.5543      1.00000
    131     -13.5489      1.00000
    132     -13.5413      1.00000
    133     -13.5310      1.00000
    134     -13.5305      1.00000
    135     -13.5225      1.00000
    136     -13.5185      1.00000
    137     -13.5120      1.00000
    138     -13.5005      1.00000
    139     -13.4974      1.00000
    140     -13.4909      1.00000
    141     -13.4863      1.00000
    142     -13.4838      1.00000
    143     -13.4766      1.00000
    144     -13.4751      1.00000
    145     -13.4632      1.00000
    146     -13.4577      1.00000
    147     -13.4555      1.00000
    148     -13.4539      1.00000
    149     -13.4490      1.00000
    150     -13.4484      1.00000
    151     -13.4353      1.00000
    152     -13.4294      1.00000
    153     -13.4251      1.00000
    154     -13.4247      1.00000
    155     -13.4189      1.00000
    156     -13.4171      1.00000
    157     -13.4081      1.00000
    158     -13.4069      1.00000
    159     -13.3950      1.00000
    160     -13.3936      1.00000
    161     -13.3901      1.00000
    162     -13.3852      1.00000
    163     -13.3840      1.00000
    164     -13.3789      1.00000
    165     -13.3755      1.00000
    166     -13.3739      1.00000
    167     -13.3714      1.00000
    168     -13.3699      1.00000
    169     -13.3558      1.00000
    170     -13.3523      1.00000
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    767      12.3064      0.00000
    768      12.3655      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.050  -0.147  -0.768  -0.056   0.135  -0.029   0.001   0.012  -0.009   0.029  -0.005   0.008
  0.050   2.583  -0.011  -0.056  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.024   0.010
 -0.768  -0.056   0.135   0.790   0.063  -0.122   0.033   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.056  -0.606   0.007   0.063   0.641  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.017   0.004   0.010   0.019  -0.008
 -0.029  -0.072   0.043   0.033   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.008
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.017  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.024   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.008  -0.008  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.523   6.281 873.622



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.023   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.004   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0171: real time      0.0172
    FORHF :  cpu time    155.8861: real time    156.8651
    FORNL :  cpu time      0.6675: real time      0.6707
    STRESS:  cpu time      2.0961: real time      2.1057
    FORCOR:  cpu time      0.2124: real time      0.2134
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.70030-13340.84757-14527.77733   331.48464  -223.03375   894.75927
  Hartree  8697.61469  9745.80173  8670.16619   208.04641  -170.36543   710.59623
  E(xc)   -3261.09571 -3257.02295 -3259.95712    -0.99709    -0.05694     0.28566
  Local  -10023.29239-12224.97469 -9962.26237  -534.78357   397.99948 -1601.72853
  n-local  -530.32876  -581.84367  -550.33534    13.07781     0.04366    -3.28659
  augment   651.95703   657.58935   653.55968    -3.82343     0.21716    -0.83903
  Kinetic 19621.58802 19629.91546 19621.20797   -10.58138     7.46412    -1.49897
  Fock    -3082.96622 -3078.52194 -3082.25778     0.35125    -1.32680     0.93340
  -------------------------------------------------------------------------------------
  Total     -49.00324   -52.68389   -40.43570     2.77464    10.94150    -0.77857
  in kB     -25.90511   -27.85085   -21.37596     1.46679     5.78412    -0.41159
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.350E+01 -.100E+02 0.312E+02   -.388E+01 0.103E+02 -.307E+02   0.279E+00 -.214E+00 -.437E+00
   0.221E+01 -.583E+01 0.206E+02   -.257E+01 0.558E+01 -.201E+02   0.261E+00 0.185E+00 -.373E+00
   0.381E+00 0.742E+01 0.278E+02   -.328E+00 -.819E+01 -.274E+02   -.262E-01 0.567E+00 -.279E+00
   -.338E+01 -.111E+02 0.312E+02   0.290E+01 0.106E+02 -.307E+02   0.339E+00 0.328E+00 -.399E+00
   0.420E+01 -.690E+01 0.316E+02   -.448E+01 0.668E+01 -.310E+02   0.208E+00 0.164E+00 -.455E+00
   0.535E+01 0.356E+01 0.236E+02   -.565E+01 -.350E+01 -.231E+02   0.221E+00 -.290E-01 -.391E+00
   0.131E+01 -.581E+01 0.287E+02   -.181E+01 0.542E+01 -.282E+02   0.365E+00 0.284E+00 -.387E+00
   0.182E+02 -.168E+02 0.264E+02   -.180E+02 0.160E+02 -.260E+02   -.105E+00 0.573E+00 -.346E+00
   0.187E+00 0.183E+01 -.189E+02   0.534E-01 -.152E+01 0.186E+02   -.179E+00 -.236E+00 0.255E+00
   -.986E+00 0.880E+01 -.274E+02   0.125E+01 -.848E+01 0.270E+02   -.193E+00 -.232E+00 0.338E+00
   -.285E+01 0.669E+01 -.285E+02   0.315E+01 -.664E+01 0.278E+02   -.220E+00 -.363E-01 0.510E+00
   -.366E+01 0.468E+01 -.258E+02   0.398E+01 -.444E+01 0.252E+02   -.234E+00 -.184E+00 0.406E+00
   -.686E+01 0.265E+01 -.224E+02   0.724E+01 -.230E+01 0.219E+02   -.276E+00 -.262E+00 0.343E+00
   -.149E+02 0.157E+02 -.479E+02   0.152E+02 -.152E+02 0.475E+02   -.165E+00 -.329E+00 0.268E+00
   -.417E+01 0.736E+01 -.266E+02   0.452E+01 -.710E+01 0.260E+02   -.253E+00 -.190E+00 0.412E+00
   -.273E+01 -.120E+02 -.335E+02   0.313E+01 0.117E+02 0.328E+02   -.291E+00 0.222E+00 0.521E+00
   -.134E+02 -.491E+01 -.567E+01   0.126E+02 0.455E+01 0.481E+01   0.881E+00 0.392E+00 0.893E+00
   -.112E+02 -.785E+01 -.689E+01   0.104E+02 0.716E+01 0.604E+01   0.770E+00 0.753E+00 0.888E+00
   -.122E+02 -.718E+01 -.600E+01   0.115E+02 0.644E+01 0.522E+01   0.795E+00 0.801E+00 0.810E+00
   -.113E+02 -.752E+01 -.461E+01   0.108E+02 0.689E+01 0.393E+01   0.547E+00 0.685E+00 0.706E+00
   -.119E+02 -.571E+01 -.633E+01   0.119E+02 0.615E+01 0.604E+01   0.419E-01 -.449E+00 0.288E+00
   -.122E+02 -.613E+01 -.520E+01   0.115E+02 0.549E+01 0.441E+01   0.786E+00 0.690E+00 0.822E+00
   -.113E+02 -.678E+01 -.576E+01   0.106E+02 0.614E+01 0.505E+01   0.806E+00 0.693E+00 0.735E+00
   0.127E+02 0.819E+01 0.648E+01   -.120E+02 -.753E+01 -.567E+01   -.796E+00 -.721E+00 -.846E+00
   0.128E+02 0.544E+01 0.560E+01   -.121E+02 -.484E+01 -.482E+01   -.806E+00 -.664E+00 -.806E+00
   0.147E+02 0.722E+01 0.905E+01   -.141E+02 -.652E+01 -.872E+01   -.560E+00 -.764E+00 -.341E+00
   0.130E+02 0.865E+01 0.568E+01   -.123E+02 -.798E+01 -.481E+01   -.775E+00 -.731E+00 -.910E+00
   0.115E+02 0.702E+01 0.495E+01   -.107E+02 -.633E+01 -.421E+01   -.849E+00 -.751E+00 -.768E+00
   0.962E+01 0.241E+01 0.273E+01   -.885E+01 -.178E+01 -.190E+01   -.812E+00 -.683E+00 -.863E+00
   0.116E+02 0.691E+01 0.719E+01   -.108E+02 -.624E+01 -.637E+01   -.885E+00 -.727E+00 -.855E+00
   0.124E+02 0.119E+02 0.146E+01   -.116E+02 -.103E+02 -.154E+01   -.758E+00 -.163E+01 0.103E+00
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.170E+02   -.213E+01 -.408E+00 0.484E+00
   -.155E+02 -.169E+02 -.213E+02   0.176E+02 0.175E+02 0.207E+02   -.211E+01 -.565E+00 0.631E+00
   -.226E+02 -.116E+02 -.122E+02   0.250E+02 0.115E+02 0.115E+02   -.236E+01 0.132E+00 0.723E+00
   -.191E+02 -.586E+01 -.225E+02   0.210E+02 0.586E+01 0.220E+02   -.185E+01 -.332E-02 0.439E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.213E+01 -.496E+00 0.706E+00
   -.193E+02 -.141E+02 -.170E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.390E+00 0.446E+00
   -.169E+02 -.119E+02 -.154E+02   0.190E+02 0.122E+02 0.151E+02   -.208E+01 -.267E+00 0.400E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.228E+01 -.149E+00 0.603E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 -.482E-02 -.607E+00
   0.213E+02 0.117E+02 0.182E+02   -.229E+02 -.118E+02 -.177E+02   0.164E+01 0.120E+00 -.473E+00
   0.194E+02 0.131E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.430E+00 -.586E+00
   0.187E+02 0.122E+02 0.178E+02   -.207E+02 -.126E+02 -.174E+02   0.203E+01 0.384E+00 -.437E+00
   -.831E-01 0.999E+01 0.190E+02   -.156E+01 -.104E+02 -.183E+02   0.162E+01 0.411E+00 -.741E+00
   0.185E+02 0.118E+02 0.180E+02   -.211E+02 -.116E+02 -.171E+02   0.263E+01 -.205E+00 -.926E+00
   0.178E+02 0.101E+02 0.178E+02   -.199E+02 -.104E+02 -.172E+02   0.202E+01 0.318E+00 -.618E+00
   0.181E+02 0.108E+02 0.169E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.560E+00 -.650E+00
   -.694E+01 0.585E+01 -.234E+02   0.945E+01 -.541E+01 0.205E+02   -.248E+01 -.430E+00 0.287E+01
   0.580E+01 0.532E+01 -.385E+02   -.374E+01 -.540E+01 0.367E+02   -.204E+01 0.820E-01 0.178E+01
   -.964E+01 0.123E+02 -.226E+02   0.120E+02 -.122E+02 0.200E+02   -.228E+01 -.888E-01 0.262E+01
   -.921E+01 0.860E+01 -.269E+02   0.115E+02 -.864E+01 0.243E+02   -.221E+01 0.396E-01 0.261E+01
   -.966E+01 0.664E+01 -.250E+02   0.114E+02 -.651E+01 0.231E+02   -.167E+01 -.131E+00 0.190E+01
   -.127E+02 0.759E+01 -.286E+02   0.149E+02 -.734E+01 0.257E+02   -.211E+01 -.245E+00 0.290E+01
   -.657E+01 0.102E+02 -.254E+02   0.895E+01 -.101E+02 0.227E+02   -.236E+01 -.104E+00 0.268E+01
   -.758E+01 0.947E+01 -.252E+02   0.994E+01 -.934E+01 0.226E+02   -.232E+01 -.139E+00 0.258E+01
   0.128E+02 -.139E+02 0.261E+02   -.153E+02 0.139E+02 -.234E+02   0.241E+01 0.494E-01 -.259E+01
   0.912E+01 -.901E+01 0.235E+02   -.114E+02 0.900E+01 -.210E+02   0.230E+01 0.987E-02 -.247E+01
   0.980E+01 -.376E+01 0.255E+02   -.123E+02 0.300E+01 -.224E+02   0.246E+01 0.761E+00 -.301E+01
   0.608E+01 -.926E+01 0.270E+02   -.851E+01 0.891E+01 -.247E+02   0.240E+01 0.346E+00 -.224E+01
   0.203E+01 -.165E+02 0.248E+02   -.433E+01 0.164E+02 -.222E+02   0.227E+01 0.632E-01 -.253E+01
   0.701E+01 -.873E+01 0.232E+02   -.939E+01 0.878E+01 -.204E+02   0.235E+01 -.413E-01 -.272E+01
   0.658E+01 -.656E+01 0.248E+02   -.857E+01 0.633E+01 -.225E+02   0.194E+01 0.225E+00 -.230E+01
   0.780E+01 -.105E+02 0.280E+02   -.101E+02 0.962E+01 -.247E+02   0.223E+01 0.848E+00 -.335E+01
   0.189E+01 -.246E+02 0.560E+01   -.518E+01 0.230E+02 -.554E+01   0.323E+01 0.150E+01 -.661E-01
   0.436E+00 -.997E+01 -.158E+02   -.390E+01 0.803E+01 0.180E+02   0.341E+01 0.191E+01 -.224E+01
   0.957E+00 -.136E+02 -.112E+02   -.416E+01 0.118E+02 0.130E+02   0.316E+01 0.184E+01 -.179E+01
   0.121E+01 -.180E+02 -.130E+02   -.457E+01 0.160E+02 0.150E+02   0.330E+01 0.199E+01 -.192E+01
   0.317E+00 -.185E+02 -.116E+02   -.354E+01 0.165E+02 0.136E+02   0.318E+01 0.202E+01 -.198E+01
   0.137E+00 -.156E+02 -.148E+02   -.308E+01 0.139E+02 0.163E+02   0.289E+01 0.172E+01 -.146E+01
   0.315E+00 -.149E+02 -.112E+02   -.372E+01 0.130E+02 0.133E+02   0.335E+01 0.189E+01 -.203E+01
   0.121E+01 -.176E+02 -.121E+02   -.437E+01 0.157E+02 0.140E+02   0.310E+01 0.184E+01 -.190E+01
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 -----------------------------------------------------------------------------------------------
   0.119E+00 -.169E+01 0.149E+01   0.611E-12 -.131E-12 0.655E-12   0.396E+00 0.998E+00 -.993E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60131      2.72501      4.97588         0.003321      0.016970     -0.007507
      1.60883     -1.00056     11.88489        -0.002866     -0.000825      0.002527
      1.85822     10.11230      4.95429         0.014548     -0.007859      0.001322
     -0.22497      6.48465     11.87404        -0.014791     -0.007680      0.000993
     10.92750      2.64910      4.98960         0.000437     -0.000394      0.001949
      8.95108     -0.96331     11.85156         0.003509      0.011118     -0.007075
      9.09980     10.12836      4.99078        -0.009395     -0.006377      0.001864
      7.20528      6.46271     11.84139         0.018682     -0.010352      0.002807
     -0.06668      1.22772      1.92029        -0.003160     -0.004377      0.007730
     -2.03760     -2.43400      8.79696         0.000189      0.001867      0.000120
     -1.86940      8.70527      1.87713         0.001183     -0.003239      0.001468
     -3.84778      5.08531      8.77736         0.002547     -0.000949     -0.005401
      7.27316      1.22758      1.91977         0.003244      0.000662      0.002060
      5.29603     -2.40728      8.82001         0.001310      0.000884      0.005882
      5.46986      8.73364      1.89143         0.000998     -0.001023     -0.002177
      3.48288      5.02220      8.76701         0.003164     -0.013506      0.002112
      1.85196     -5.25384     12.34322        -0.003201     -0.001149      0.002877
      2.03415      5.95020      5.47038         0.001668      0.001852      0.000500
      0.05584      2.29422     12.33847        -0.000829      0.000110      0.000064
     11.18744     -1.59416      5.45765        -0.000615      0.002038     -0.000858
      9.20406     -5.19870     12.34816        -0.001037      0.000802     -0.000780
      9.36266      5.93568      5.46128         0.000033      0.001269     -0.001521
      7.38033      2.28263     12.34192        -0.000936      0.000106     -0.000841
     -0.29722      5.45087      1.41719         0.000916     -0.001597     -0.003296
     -2.27928      1.81247      8.29916         0.000572     -0.001603      0.000719
     -2.12637     12.95731      1.38692        -0.002896     -0.001313     -0.001879
     -4.09185      9.30110      8.30030         0.001409      0.001778     -0.000861
      7.02074      5.44420      1.42761         0.000573      0.000717      0.000890
      5.04330      1.78385      8.30220         0.001212     -0.001969     -0.004035
      5.22515     12.96471      1.41869        -0.002351      0.001136     -0.001099
      3.23952      9.36109      8.26739         0.000868      0.005092      0.001789
      3.82975      5.40082      1.17182         0.005281     -0.004301      0.001554
      1.84184      1.76392      8.06166        -0.000367     -0.000366     -0.001397
      2.02978     12.89978      1.17068        -0.000079     -0.004657      0.000263
      0.03125      9.28729      8.03990         0.002743      0.000872      0.005543
     11.15928      5.39682      1.16935        -0.001633     -0.000900      0.000525
      9.18564      1.74749      8.06227         0.000436      0.000896     -0.000535
      9.34509     12.91575      1.16281        -0.007086      0.001149     -0.001458
      7.36829      9.24446      8.05970        -0.002475     -0.002883      0.000874
     -0.28740     -1.50773      5.71810        -0.000259      0.001403     -0.000929
     -2.26872     -5.17002     12.56613         0.000378      0.001821      0.001138
     -2.09486      5.98950      5.70403         0.000837      0.001304     -0.000757
     -4.07453      2.33710     12.58280         0.014682     -0.009627     -0.003363
      7.11600     -1.53047      5.71488        -0.000202     -0.000934      0.001943
      5.03156     -5.17094     12.60283        -0.001661      0.003079      0.003780
      5.22864      5.98503      5.71268         0.001877      0.000102     -0.002364
      3.24887      2.33992     12.58223        -0.001407     -0.000084     -0.002238
      3.77154      2.42949      1.05721        -0.006706     -0.000372      0.004418
      1.74563     -1.22301      8.03009        -0.002345     -0.002587     -0.000780
      1.97543      9.92512      1.07344         0.002238     -0.000131     -0.001876
     -0.01701      6.29899      7.95659         0.005424      0.003063      0.002548
     11.09633      2.40104      1.08228        -0.002125     -0.002073      0.001244
      9.17055     -1.23098      7.96649         0.000915      0.004850      0.000746
      9.30253      9.92694      1.07428        -0.006997     -0.001830      0.004640
      7.31465      6.26836      7.95583         0.000661     -0.000896     -0.001554
     -0.23103      1.46983      5.80856        -0.005784      0.001358      0.007839
     -2.22330     -2.18858     12.67812         0.004533     -0.002544     -0.001527
     -2.04943      8.96790      5.80488         0.003741      0.014139      0.007996
     -4.02366      5.31424     12.67755         0.007231     -0.002714     -0.006504
      7.09026      1.45133      5.81519         0.006069      0.000262     -0.002615
      5.09878     -2.19346     12.69118         0.000420     -0.000219      0.000056
      5.29479      8.96890      5.79817        -0.015184     -0.002943      0.007116
      3.29204      5.31719     12.68262        -0.007431      0.013239      0.004216
      3.62076     -0.19547      2.67169        -0.000440     -0.001894      0.003836
      1.63198     -3.85304      9.63606         0.001564      0.001225      0.004325
      1.83270      7.31820      2.74323         0.003988      0.000040     -0.000096
     -0.15124      3.69249      9.62349         0.000433     -0.001867     -0.000350
     10.95634     -0.20602      2.74593         0.002795      0.002107      0.003693
      8.98324     -3.84211      9.60588        -0.001369      0.004947     -0.001844
      9.15705      7.31527      2.74323        -0.004870     -0.003366     -0.006805
      7.17395      3.65772      9.62498        -0.003206     -0.010152     -0.004260
     -0.09177      4.07462      4.13643         0.003388      0.001258      0.000095
     -2.07526      0.42317     11.01219         0.001388     -0.002143      0.002386
     -1.95477     11.56603      4.10647         0.004812      0.003078      0.011050
     -3.87929      7.92467     11.01256        -0.000733     -0.001130     -0.000688
      7.22698      4.06255      4.14474        -0.000327      0.000301     -0.001673
      5.24726      0.41365     11.02107        -0.001613     -0.000981     -0.004368
      5.48138     11.57351      4.12496        -0.001939      0.000034      0.000315
      3.40158      7.93210     11.02883        -0.004675      0.002064      0.002249
     -1.79940     -1.97687      5.84205        -0.001087     -0.000421     -0.002873
     -3.79747     -5.62055     12.70079        -0.001342      0.001472     -0.002277
     -3.62000      5.54667      5.84201         0.003455      0.001771     -0.001437
     -5.60118      1.89630     12.71957        -0.009413     -0.001882     -0.000872
      5.59869     -2.02236      5.87395         0.001058      0.002993      0.003877
      3.51760     -5.63792     12.73363        -0.006542      0.001554      0.004463
      3.69998      5.54748      5.85400        -0.002363      0.000959     -0.000632
      1.72289      1.90025     12.71928         0.002537     -0.000217     -0.000284
      5.35603      5.84019      1.03686        -0.002709     -0.002472      0.002690
      3.37535      2.17837      7.92482         0.001813      0.000065     -0.002094
      3.55324     13.34670      1.04558        -0.002236      0.001221     -0.000543
      1.56748      9.70921      7.91160         0.000261      0.001385      0.006714
     12.68509      5.84011      1.03332         0.003203      0.001956     -0.000460
     10.70508      2.20718      7.91217         0.003197      0.001722     -0.000099
     10.86829     13.36616      1.01059         0.001746     -0.001478     -0.005226
      8.89147      9.69152      7.92588         0.000186     -0.000163     -0.002187
      3.88797      1.36623      2.28707        -0.005736     -0.003829      0.005602
      1.83570     -2.26285      9.26466        -0.002144      0.000687      0.002559
      2.10010      8.88330      2.31324         0.001747     -0.004575     -0.000735
      0.10244      5.26448      9.20455         0.001198     -0.000879     -0.002160
     11.22382      1.36187      2.31943         0.000615      0.004547     -0.002780
      9.28240     -2.28380      9.20125         0.005018      0.002913      0.001721
      9.42006      8.88226      2.31300         0.001239      0.002872     -0.004054
      7.44066      5.22151      9.19158        -0.000150      0.004237     -0.001978
     -0.34749      2.50739      4.56541        -0.001544      0.004874     -0.001103
     -2.34153     -1.14293     11.44189         0.003055     -0.003050      0.000496
     -2.18802     10.01617      4.56013         0.003167      0.001629      0.002151
     -4.15981      6.36420     11.44698         0.001256     -0.003150     -0.001500
      6.96540      2.49611      4.57780         0.000600     -0.002278     -0.001442
      4.97393     -1.15048     11.45300        -0.000010      0.003076     -0.000589
      5.18786     10.01448      4.56007        -0.000159      0.000355     -0.002618
      3.17942      6.37484     11.43827        -0.005276      0.000096     -0.002035
      5.03448      2.33398      0.10854        -0.001998     -0.007896      0.001992
      3.05192     -1.33984      7.11622        -0.002372     -0.007971      0.000796
      3.23499      9.86118      0.11171        -0.000873      0.000458     -0.001189
      1.25121      6.22383      7.00362         0.001614      0.000547      0.000091
     12.34625      2.28679      0.09990        -0.000296     -0.001919     -0.002811
     10.41855     -1.32780      6.99593         0.001232      0.003544     -0.000662
     10.56415      9.84496      0.11599         0.005560     -0.000164     -0.005374
      8.56976      6.20031      6.98958         0.000454      0.000342      0.001302
     -1.48899      1.54658      6.76950         0.002646      0.001088     -0.001445
     -3.48378     -2.11940     13.64074        -0.003077     -0.003250      0.000068
     -3.30578      9.04865      6.76600         0.004834      0.003443      0.000601
     -5.28853      5.38478     13.63367        -0.003880     -0.001331      0.000506
      5.82078      1.51088      6.76657         0.000270     -0.001708     -0.000625
      3.84558     -2.12482     13.65877        -0.000074      0.003023     -0.000316
      4.02625      9.06409      6.75287         0.006574     -0.001623     -0.005324
      2.03001      5.41477     13.63382         0.000232     -0.003513     -0.002986
      4.85547     -1.08464      2.12047        -0.004867     -0.000338     -0.000039
      2.87839     -4.67375      8.97186        -0.003117      0.000146      0.007747
      3.05851      6.44477      2.12074        -0.000298      0.000193      0.006709
      1.08687      2.83961      8.98823         0.003384     -0.003153      0.000137
     12.18311     -1.07381      2.11506         0.001809     -0.001204     -0.001411
     10.19297     -4.74743      9.00887         0.002009      0.000231     -0.001839
     10.38390      6.43907      2.11809         0.002499     -0.001255     -0.001826
      8.40388      2.78136      9.01419         0.000650      0.003607      0.002925
     -1.32318      4.94237      4.75704         0.000813      0.006319     -0.000620
     -3.30709      1.28865     11.63577        -0.004992      0.000798      0.004347
     -3.09749     12.49000      4.77161         0.001154      0.004013     -0.001792
     -5.10204      8.81366     11.62610         0.001359     -0.004592     -0.002010
      5.99437      4.93014      4.76927        -0.000627      0.000378     -0.000716
      4.02203      1.29491     11.63491        -0.003005      0.005203     -0.001352
      4.27992     12.47562      4.75506        -0.003134     -0.001291      0.002835
      2.20789      8.81300     11.65138        -0.003392      0.000496      0.004617
      3.68796     -0.20651      4.29673        -0.003170     -0.001743     -0.001500
      1.73599     -3.92550     11.22780        -0.004327      0.000943      0.003162
      1.91979      7.27889      4.34291        -0.001180      0.001432     -0.000549
     -0.06101      3.63303     11.22113         0.000023     -0.000452     -0.001091
     11.04453     -0.25938      4.34233        -0.000918      0.000487     -0.000156
      9.03402     -3.90824     11.20784        -0.000889      0.001308     -0.000231
      9.24526      7.27045      4.34127         0.001121      0.000515      0.002183
      7.25137      3.61888     11.22426        -0.000785      0.000331      0.001135
     -0.17418      4.11580      2.53709        -0.000029     -0.000198     -0.002111
     -2.15706      0.47448      9.41431        -0.000106     -0.001182     -0.000771
     -2.02261     11.62976      2.51848        -0.003614     -0.000717     -0.008366
     -3.95921      7.96537      9.41518        -0.001209      0.000427     -0.001067
      7.13565      4.10731      2.54641         0.002483     -0.000305      0.000546
      5.16601      0.45089      9.42161         0.000498     -0.000815     -0.001156
      5.38028     11.62578      2.52878        -0.003319      0.001475      0.001325
      3.40008      8.03549      9.43044         0.003192      0.006385      0.003868
      3.66929      3.89023      1.75723         0.000033     -0.006494      0.004015
      1.65387      0.26421      8.66946         0.001029     -0.001826     -0.004446
      1.85984     11.39800      1.76299        -0.001126      0.000660     -0.001010
     -0.13268      7.78123      8.62733         0.001982     -0.003593      0.002346
     11.01498      3.87991      1.74368         0.003766      0.002745     -0.000169
      9.06097      0.23685      8.65268         0.000608      0.001590     -0.000209
      9.19841     11.40724      1.74555        -0.000296      0.000036     -0.002417
      7.20212      7.73876      8.64848        -0.000509      0.002403     -0.000845
     -0.12203     -0.00618      5.12674        -0.000915      0.000665     -0.001506
     -2.12203     -3.66080     11.98522         0.004729     -0.003760     -0.000494
     -1.93395      7.50099      5.11935         0.002817     -0.002374     -0.001480
     -3.90822      3.84452     11.99574        -0.000399     -0.000914     -0.000930
      7.20627     -0.02171      5.12586         0.005543     -0.000730     -0.001299
      5.20151     -3.67179     12.00900        -0.000997      0.001704      0.001764
      5.38831      7.49289      5.12583         0.000320     -0.000748     -0.000659
      3.40324      3.85227     11.99413        -0.000962     -0.002665     -0.004024
      1.31260      4.54358      4.73278        -0.002037      0.001039     -0.002404
     -0.66946      0.88837     11.60533         0.000355     -0.000571      0.000301
     -0.49635     11.99530      4.67937        -0.000901      0.003634     -0.008307
     -2.47049      8.37455     11.61147        -0.000237     -0.001494     -0.001355
      8.63571      4.52865      4.72896         0.002384      0.002715      0.001760
      6.65745      0.87395     11.60789         0.002456      0.002254      0.002222
      6.89370     12.02080      4.71638        -0.003493      0.000789      0.000825
      4.83961      8.41238     11.59339        -0.002453     -0.000833      0.003312
      2.21065     -0.67568      2.12432        -0.007485     -0.004644     -0.002539
      0.23490     -4.33210      9.03754        -0.001382     -0.001358      0.000858
      0.42326      6.85625      2.15601         0.000539     -0.003122     -0.003316
     -1.55436      3.21980      9.03219         0.000207      0.000695      0.001378
      9.54756     -0.66295      2.15269        -0.000936     -0.001269     -0.002184
      7.56723     -4.28252      9.01236         0.005096      0.008658     -0.003511
      7.74727      6.85074      2.15924         0.000776      0.000374      0.000905
      5.76734      3.19314      9.03069         0.004583     -0.000357     -0.001719
      1.17125      1.76913      6.57740         0.000141      0.003108     -0.001475
     -0.82433     -1.88740     13.45109        -0.000686     -0.003215      0.004545
     -0.64768      9.31030      6.55728         0.001056      0.000784      0.000521
     -2.62967      5.63304     13.45457        -0.002627     -0.002599     -0.001813
      8.48546      1.75591      6.59031        -0.000843      0.002703     -0.001020
      6.50466     -1.89022     13.44978         0.000688      0.000188     -0.000033
      6.68490      9.27198      6.58172         0.004438      0.002313      0.004309
      4.68808      5.64841     13.44224        -0.004482      0.001793     -0.001764
      2.37360      2.11324      0.29145        -0.002156     -0.001446      0.001805
      0.39053     -1.53417      7.19769        -0.002569     -0.001013      0.000487
      0.57594      9.61721      0.30544        -0.004829     -0.001523     -0.002790
     -1.40818      5.97666      7.18155        -0.001295      0.002870     -0.004856
      9.69801      2.09358      0.31354        -0.003049      0.003254      0.002208
      7.77580     -1.54096      7.19661         0.001972      0.000786      0.000988
      7.90299      9.62605      0.30177         0.001309      0.000637     -0.002087
      5.91100      5.96295      7.19197         0.002847     -0.000183      0.000057
      3.85275     -1.58044      5.49166         0.000259     -0.001357      0.001455
 -----------------------------------------------------------------------------------
    total drift:                                0.017369     -0.061657      0.017813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19230248 eV

  energy  without entropy=    -2095.16409300  energy(sigma->0) =    -2095.17819774

 d Force =-0.3368450E-04[-0.672E-04,-0.187E-06]  d Energy =-0.3504270E-04 0.136E-05
 d Force =-0.2429964E-01[-0.244E-01,-0.242E-01]  d Ewald  =-0.2429948E-01-0.164E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9457: real time      2.9571


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.363E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2122
 eigenvalue spectrum of G is  3.0734  0.2817  0.2817


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0416
    FEWALD:  cpu time      0.0132: real time      0.0132
    ORTHCH:  cpu time      0.7365: real time      0.7402
    POTLOK:  cpu time      2.9348: real time      2.9470
    EDDIAG:  cpu time     83.4420: real time     83.8879
    CHARGE:  cpu time      0.2973: real time      0.2989
 writing wavefunctions
     LOOP+:  cpu time   1494.8466: real time   1511.4913


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2446
    SETDIJ:  cpu time      2.6938: real time      2.7066
    TRIAL :  cpu time     91.7343: real time     92.2454
    CORREC:  cpu time     86.6551: real time     87.1535
    CHARGE:  cpu time      0.2629: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    181.6041: real time    182.6301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3429725E-02  (-0.2937345E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9855154 magnetization       3.5727622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.57671822
  -exchange      EXHF   =      4799.98571926
  -V(xc)+E(xc)   XCENC  =      1967.01304137
  PAW double counting   =    318909.52966966  -318032.01647536
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19235038
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.18887220 eV

  energy without entropy =    -2095.16066272  energy(sigma->0) =    -2095.17476746
  exchange ACFDT corr.  =        -0.62265379  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2452
    SETDIJ:  cpu time      2.6965: real time      2.7081
    TRIAL :  cpu time     85.5636: real time     86.0122
    CORREC:  cpu time     86.6930: real time     87.1415
    CHARGE:  cpu time      0.2581: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    175.4657: real time    176.3799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2951023E-02  (-0.5757980E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856330 magnetization       3.5727707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.54488380
  -exchange      EXHF   =      4799.98378926
  -V(xc)+E(xc)   XCENC  =      1967.01207305
  PAW double counting   =    318907.54768031  -318030.03417169
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22455182
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19182322 eV

  energy without entropy =    -2095.16361375  energy(sigma->0) =    -2095.17771849
  exchange ACFDT corr.  =        -0.62283318  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2459
    SETDIJ:  cpu time      2.6910: real time      2.7020
    TRIAL :  cpu time     85.7516: real time     86.1959
    CORREC:  cpu time     86.7553: real time     87.2090
    CHARGE:  cpu time      0.2589: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.7122: real time    176.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5762370E-03  (-0.8747198E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856553 magnetization       3.5727565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.56254493
  -exchange      EXHF   =      4799.98519847
  -V(xc)+E(xc)   XCENC  =      1967.01276940
  PAW double counting   =    318908.43346349  -318030.92059457
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20893279
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19239946 eV

  energy without entropy =    -2095.16418998  energy(sigma->0) =    -2095.17829472
  exchange ACFDT corr.  =        -0.62281458  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2470
    SETDIJ:  cpu time      2.6963: real time      2.7077
    TRIAL :  cpu time     85.4533: real time     85.9765
    CORREC:  cpu time     86.6788: real time     87.1963
    CHARGE:  cpu time      0.2634: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    175.3385: real time    176.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8740556E-04  (-0.2109276E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856461 magnetization       3.5727559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.56427194
  -exchange      EXHF   =      4799.98539769
  -V(xc)+E(xc)   XCENC  =      1967.01286493
  PAW double counting   =    318908.57331737  -318031.06032701
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20770937
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19248687 eV

  energy without entropy =    -2095.16427739  energy(sigma->0) =    -2095.17838213
  exchange ACFDT corr.  =        -0.62281726  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2357: real time      0.2453
    SETDIJ:  cpu time      2.6939: real time      2.7048
    TRIAL :  cpu time     85.4534: real time     85.9711
    CORREC:  cpu time     86.6025: real time     87.1371
    CHARGE:  cpu time      0.2634: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time    175.2504: real time    176.3267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2106133E-04  (-0.5327945E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856467 magnetization       3.5727591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.56409568
  -exchange      EXHF   =      4799.98529469
  -V(xc)+E(xc)   XCENC  =      1967.01281457
  PAW double counting   =    318908.29315459  -318030.78017927
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20773829
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19250793 eV

  energy without entropy =    -2095.16429845  energy(sigma->0) =    -2095.17840319
  exchange ACFDT corr.  =        -0.62283102  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2442
    SETDIJ:  cpu time      2.6914: real time      2.7020
    TRIAL :  cpu time     91.9349: real time     92.6899
    CORREC:  cpu time     86.4014: real time     86.9814
    CHARGE:  cpu time      0.2607: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    181.5324: real time    182.8936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5287403E-05  (-0.1749992E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856505 magnetization       3.5727595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.56407714
  -exchange      EXHF   =      4799.98527233
  -V(xc)+E(xc)   XCENC  =      1967.01279992
  PAW double counting   =    318908.04080005  -318030.52786923
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20768061
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19251322 eV

  energy without entropy =    -2095.16430374  energy(sigma->0) =    -2095.17840848
  exchange ACFDT corr.  =        -0.62284071  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2445
    SETDIJ:  cpu time      2.6845: real time      2.6979
    TRIAL :  cpu time     85.2050: real time     85.7819
    CORREC:  cpu time     86.4017: real time     86.9981
    CHARGE:  cpu time      0.2651: real time      0.2663
    --------------------------------------------
      LOOP:  cpu time    174.8106: real time    176.0027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727260E-05  (-0.7049454E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856518 magnetization       3.5727587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.56445024
  -exchange      EXHF   =      4799.98532326
  -V(xc)+E(xc)   XCENC  =      1967.01281861
  PAW double counting   =    318907.95804637  -318030.44512098
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20737343
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19251494 eV

  energy without entropy =    -2095.16430546  energy(sigma->0) =    -2095.17841020
  exchange ACFDT corr.  =        -0.62284735  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2465
    SETDIJ:  cpu time      2.6943: real time      2.7046
    TRIAL :  cpu time     85.4751: real time     85.9892
    CORREC:  cpu time     86.4914: real time     87.0278
    EDDIAG:  cpu time     83.0572: real time     83.5538
    CHARGE:  cpu time      0.3099: real time      0.3113
    --------------------------------------------
      LOOP:  cpu time    258.2802: real time    259.8424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6990504E-06  (-0.3545343E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856524 magnetization       3.5727580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.68126815
  -Hartree energ DENC   =    -27113.56505611
  -exchange      EXHF   =      4799.98538972
  -V(xc)+E(xc)   XCENC  =      1967.01284122
  PAW double counting   =    318907.97530797  -318030.46237167
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20685888
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19251564 eV

  energy without entropy =    -2095.16430616  energy(sigma->0) =    -2095.17841090
  exchange ACFDT corr.  =        -0.62285335  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9275


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0985       3  -5.2810       4  -5.1679       5  -5.1296
       6  -5.1738       7  -5.1360       8  -5.2704       9  -5.2532      10  -5.1532
      11  -5.1695      12  -5.0961      13  -5.1942      14  -5.2096      15  -5.1141
      16  -5.2696      17 -70.7250      18 -70.7501      19 -70.6995      20 -70.7325
      21 -71.2011      22 -70.6945      23 -70.7066      24 -70.7336      25 -70.6942
      26 -70.8857      27 -70.7357      28 -70.7033      29 -70.7393      30 -70.7820
      31 -71.0752      32 -81.9818      33 -82.0300      34 -82.0857      35 -82.0964
      36 -82.0054      37 -81.9666      38 -82.0278      39 -82.0199      40 -82.0976
      41 -82.0795      42 -81.9729      43 -81.9506      44 -82.0680      45 -82.1534
      46 -81.9907      47 -81.9817      48 -82.0580      49 -82.1348      50 -81.9667
      51 -81.9918      52 -82.1402      53 -81.9936      54 -81.9556      55 -81.9617
      56 -81.9812      57 -81.9796      58 -82.0886      59 -82.0138      60 -82.0005
      61 -81.9871      62 -82.0443      63 -82.1257      64 -82.0199      65 -81.6578
      66 -81.6295      67 -81.6214      68 -81.6594      69 -81.8198      70 -81.6076
      71 -81.6209      72 -81.6285      73 -81.5786      74 -82.0586      75 -81.6568
      76 -81.6183      77 -81.6243      78 -81.6653      79 -82.2801      80 -63.4576
      81 -63.6253      82 -63.3783      83 -63.3910      84 -63.8177      85 -63.5181
      86 -63.4344      87 -63.3824      88 -63.3965      89 -63.4478      90 -63.4803
      91 -63.6006      92 -63.4221      93 -63.3799      94 -63.4963      95 -63.4276
      96 -64.5099      97 -64.3306      98 -64.2405      99 -64.2371     100 -64.3116
     101 -64.3605     102 -64.2152     103 -64.2348     104 -64.2420     105 -64.2103
     106 -64.5594     107 -64.2727     108 -64.2413     109 -64.2474     110 -64.2943
     111 -64.6607     112 -63.3816     113 -63.8655     114 -63.2989     115 -63.3442
     116 -63.7185     117 -63.3470     118 -63.2929     119 -63.2965     120 -63.3074
     121 -63.3308     122 -63.3758     123 -63.4119     124 -63.3498     125 -63.3087
     126 -63.4842     127 -63.4065     128 -64.3893     129 -64.1996     130 -64.1228
     131 -64.1485     132 -64.1596     133 -64.2385     134 -64.1234     135 -64.1071
     136 -64.1120     137 -64.0825     138 -64.4313     139 -64.1869     140 -64.1282
     141 -64.1173     142 -64.2081     143 -64.5667     144 -64.2952     145 -63.1034
     146 -63.1155     147 -63.0820     148 -63.1150     149 -63.4485     150 -63.0620
     151 -63.0930     152 -63.1044     153 -63.0472     154 -63.4025     155 -63.1053
     156 -63.0788     157 -63.1013     158 -63.1294     159 -64.0963     160 -64.1821
     161 -64.2624     162 -64.1777     163 -64.1779     164 -64.2227     165 -64.1450
     166 -64.1377     167 -64.1528     168 -64.2011     169 -64.1710     170 -64.1634
     171 -64.1281     172 -64.2162     173 -64.2191     174 -64.1572     175 -64.1985
     176 -63.1004     177 -63.0376     178 -64.3575     179 -63.1252     180 -63.0606
     181 -63.0754     182 -63.1180     183 -64.5857     184 -63.3965     185 -63.1062
     186 -63.0885     187 -63.0592     188 -63.1175     189 -63.3485     190 -63.0518
     191 -63.0974     192 -64.2411     193 -64.2139     194 -64.3081     195 -64.2930
     196 -64.2179     197 -64.2152     198 -64.2625     199 -64.3077     200 -64.3012
     201 -64.3774     202 -64.1919     203 -64.2014     204 -64.3722     205 -64.2811
     206 -64.1935     207 -64.2088     208 -42.7020



 E-fermi :  -1.2499     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2302953696

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8159      1.00000
      2     -23.7517      1.00000
      3     -23.7172      1.00000
      4     -23.6958      1.00000
      5     -23.5935      1.00000
      6     -23.5846      1.00000
      7     -23.5549      1.00000
      8     -23.5501      1.00000
      9     -23.4663      1.00000
     10     -23.3749      1.00000
     11     -23.3373      1.00000
     12     -23.2868      1.00000
     13     -23.2718      1.00000
     14     -23.2544      1.00000
     15     -23.2459      1.00000
     16     -23.2250      1.00000
     17     -23.0493      1.00000
     18     -23.0286      1.00000
     19     -23.0130      1.00000
     20     -22.9967      1.00000
     21     -22.9899      1.00000
     22     -22.9830      1.00000
     23     -22.9626      1.00000
     24     -22.9578      1.00000
     25     -22.9517      1.00000
     26     -22.9453      1.00000
     27     -22.9302      1.00000
     28     -22.9262      1.00000
     29     -22.7014      1.00000
     30     -22.6203      1.00000
     31     -22.5771      1.00000
     32     -22.5485      1.00000
     33     -22.4487      1.00000
     34     -22.3993      1.00000
     35     -22.3690      1.00000
     36     -22.3444      1.00000
     37     -22.3387      1.00000
     38     -22.3368      1.00000
     39     -22.3158      1.00000
     40     -22.3103      1.00000
     41     -22.2979      1.00000
     42     -22.2890      1.00000
     43     -22.2747      1.00000
     44     -22.2602      1.00000
     45     -22.1385      1.00000
     46     -21.9742      1.00000
     47     -21.9384      1.00000
     48     -21.9060      1.00000
     49     -21.8622      1.00000
     50     -21.8558      1.00000
     51     -21.8539      1.00000
     52     -21.8298      1.00000
     53     -21.8211      1.00000
     54     -21.8175      1.00000
     55     -21.8153      1.00000
     56     -21.8138      1.00000
     57     -21.8074      1.00000
     58     -21.7997      1.00000
     59     -21.7965      1.00000
     60     -21.7898      1.00000
     61     -21.7864      1.00000
     62     -21.7776      1.00000
     63     -21.7612      1.00000
     64     -21.7544      1.00000
     65     -21.7481      1.00000
     66     -21.7438      1.00000
     67     -21.7372      1.00000
     68     -21.5982      1.00000
     69     -21.5806      1.00000
     70     -21.5173      1.00000
     71     -21.4940      1.00000
     72     -21.4793      1.00000
     73     -21.4479      1.00000
     74     -21.4349      1.00000
     75     -21.4115      1.00000
     76     -21.4017      1.00000
     77     -21.3834      1.00000
     78     -21.3722      1.00000
     79     -21.3638      1.00000
     80     -21.3560      1.00000
     81     -21.3238      1.00000
     82     -21.3170      1.00000
     83     -21.2877      1.00000
     84     -21.2856      1.00000
     85     -21.2781      1.00000
     86     -21.2650      1.00000
     87     -21.2347      1.00000
     88     -21.1528      1.00000
     89     -21.1433      1.00000
     90     -21.0872      1.00000
     91     -21.0801      1.00000
     92     -21.0692      1.00000
     93     -21.0483      1.00000
     94     -21.0456      1.00000
     95     -21.0294      1.00000
     96     -21.0114      1.00000
     97     -21.0004      1.00000
     98     -20.9870      1.00000
     99     -20.9818      1.00000
    100     -20.9746      1.00000
    101     -20.9704      1.00000
    102     -20.9612      1.00000
    103     -20.9541      1.00000
    104     -20.9526      1.00000
    105     -20.9318      1.00000
    106     -20.9149      1.00000
    107     -20.9133      1.00000
    108     -20.9052      1.00000
    109     -20.8954      1.00000
    110     -20.8857      1.00000
    111     -20.8792      1.00000
    112     -20.8767      1.00000
    113     -20.8716      1.00000
    114     -20.8701      1.00000
    115     -20.8339      1.00000
    116     -20.8215      1.00000
    117     -20.7331      1.00000
    118     -20.7270      1.00000
    119     -20.6958      1.00000
    120     -20.6839      1.00000
    121     -20.6549      1.00000
    122     -20.6493      1.00000
    123     -20.5447      1.00000
    124     -20.5420      1.00000
    125     -20.5212      1.00000
    126     -20.5126      1.00000
    127     -20.4827      1.00000
    128     -20.4752      1.00000
    129     -13.5584      1.00000
    130     -13.5533      1.00000
    131     -13.5484      1.00000
    132     -13.5411      1.00000
    133     -13.5313      1.00000
    134     -13.5301      1.00000
    135     -13.5224      1.00000
    136     -13.5173      1.00000
    137     -13.5119      1.00000
    138     -13.5000      1.00000
    139     -13.4975      1.00000
    140     -13.4914      1.00000
    141     -13.4853      1.00000
    142     -13.4831      1.00000
    143     -13.4768      1.00000
    144     -13.4749      1.00000
    145     -13.4638      1.00000
    146     -13.4572      1.00000
    147     -13.4558      1.00000
    148     -13.4533      1.00000
    149     -13.4493      1.00000
    150     -13.4477      1.00000
    151     -13.4355      1.00000
    152     -13.4287      1.00000
    153     -13.4250      1.00000
    154     -13.4247      1.00000
    155     -13.4189      1.00000
    156     -13.4168      1.00000
    157     -13.4084      1.00000
    158     -13.4073      1.00000
    159     -13.3953      1.00000
    160     -13.3941      1.00000
    161     -13.3900      1.00000
    162     -13.3848      1.00000
    163     -13.3844      1.00000
    164     -13.3795      1.00000
    165     -13.3756      1.00000
    166     -13.3730      1.00000
    167     -13.3716      1.00000
    168     -13.3705      1.00000
    169     -13.3561      1.00000
    170     -13.3530      1.00000
    171     -13.3499      1.00000
    172     -13.3368      1.00000
    173     -13.3340      1.00000
    174     -13.3200      1.00000
    175     -13.3043      1.00000
    176     -13.3002      1.00000
    177     -11.5757      1.00000
    178     -11.4693      1.00000
    179     -11.3957      1.00000
    180     -11.3698      1.00000
    181     -10.9637      1.00000
    182     -10.9546      1.00000
    183     -10.8619      1.00000
    184     -10.8380      1.00000
    185     -10.8210      1.00000
    186     -10.8035      1.00000
    187     -10.7505      1.00000
    188     -10.7176      1.00000
    189     -10.6779      1.00000
    190     -10.6044      1.00000
    191     -10.5693      1.00000
    192     -10.5217      1.00000
    193     -10.2146      1.00000
    194     -10.1579      1.00000
    195     -10.1251      1.00000
    196     -10.0995      1.00000
    197     -10.0407      1.00000
    198     -10.0016      1.00000
    199      -9.9662      1.00000
    200      -9.9627      1.00000
    201      -9.9320      1.00000
    202      -9.8330      1.00000
    203      -9.8042      1.00000
    204      -9.7730      1.00000
    205      -9.5446      1.00000
    206      -9.4760      1.00000
    207      -9.3124      1.00000
    208      -9.2648      1.00000
    209      -9.0645      1.00000
    210      -9.0388      1.00000
    211      -9.0227      1.00000
    212      -8.9329      1.00000
    213      -8.8910      1.00000
    214      -8.8442      1.00000
    215      -8.8351      1.00000
    216      -8.8077      1.00000
    217      -8.8062      1.00000
    218      -8.7816      1.00000
    219      -8.7597      1.00000
    220      -8.7442      1.00000
    221      -8.6406      1.00000
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 Fermi energy:        -1.2499315066

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7813      1.00000
      2     -23.7484      1.00000
      3     -23.7187      1.00000
      4     -23.6903      1.00000
      5     -23.5870      1.00000
      6     -23.5830      1.00000
      7     -23.5548      1.00000
      8     -23.5459      1.00000
      9     -23.4152      1.00000
     10     -23.3831      1.00000
     11     -23.3422      1.00000
     12     -23.2839      1.00000
     13     -23.2650      1.00000
     14     -23.2505      1.00000
     15     -23.2422      1.00000
     16     -23.2210      1.00000
     17     -23.0403      1.00000
     18     -23.0214      1.00000
     19     -23.0060      1.00000
     20     -22.9991      1.00000
     21     -22.9923      1.00000
     22     -22.9785      1.00000
     23     -22.9599      1.00000
     24     -22.9541      1.00000
     25     -22.9491      1.00000
     26     -22.9417      1.00000
     27     -22.9272      1.00000
     28     -22.9210      1.00000
     29     -22.6372      1.00000
     30     -22.6151      1.00000
     31     -22.5776      1.00000
     32     -22.5432      1.00000
     33     -22.4314      1.00000
     34     -22.3832      1.00000
     35     -22.3602      1.00000
     36     -22.3414      1.00000
     37     -22.3329      1.00000
     38     -22.3325      1.00000
     39     -22.3118      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2871      1.00000
     43     -22.2743      1.00000
     44     -22.2515      1.00000
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    634       9.8079      0.00000
    635       9.8161      0.00000
    636       9.8227      0.00000
    637       9.8365      0.00000
    638       9.8530      0.00000
    639       9.8717      0.00000
    640       9.8967      0.00000
    641       9.9325      0.00000
    642       9.9403      0.00000
    643       9.9539      0.00000
    644       9.9824      0.00000
    645       9.9937      0.00000
    646      10.0654      0.00000
    647      10.0951      0.00000
    648      10.1045      0.00000
    649      10.1299      0.00000
    650      10.1338      0.00000
    651      10.1830      0.00000
    652      10.2012      0.00000
    653      10.2169      0.00000
    654      10.2399      0.00000
    655      10.2635      0.00000
    656      10.2666      0.00000
    657      10.3189      0.00000
    658      10.3242      0.00000
    659      10.3309      0.00000
    660      10.3383      0.00000
    661      10.3632      0.00000
    662      10.3658      0.00000
    663      10.3878      0.00000
    664      10.3980      0.00000
    665      10.4218      0.00000
    666      10.4329      0.00000
    667      10.5057      0.00000
    668      10.5242      0.00000
    669      10.5405      0.00000
    670      10.5601      0.00000
    671      10.5650      0.00000
    672      10.5706      0.00000
    673      10.5768      0.00000
    674      10.5987      0.00000
    675      10.6136      0.00000
    676      10.6179      0.00000
    677      10.6560      0.00000
    678      10.6766      0.00000
    679      10.6878      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7190      0.00000
    683      10.7565      0.00000
    684      10.7693      0.00000
    685      10.8146      0.00000
    686      10.8718      0.00000
    687      10.8952      0.00000
    688      10.8959      0.00000
    689      10.9190      0.00000
    690      10.9431      0.00000
    691      10.9479      0.00000
    692      10.9637      0.00000
    693      10.9705      0.00000
    694      11.0068      0.00000
    695      11.0173      0.00000
    696      11.0316      0.00000
    697      11.0391      0.00000
    698      11.0527      0.00000
    699      11.1303      0.00000
    700      11.1793      0.00000
    701      11.1820      0.00000
    702      11.1991      0.00000
    703      11.2147      0.00000
    704      11.2258      0.00000
    705      11.2401      0.00000
    706      11.2739      0.00000
    707      11.2765      0.00000
    708      11.3137      0.00000
    709      11.3514      0.00000
    710      11.3831      0.00000
    711      11.4062      0.00000
    712      11.4179      0.00000
    713      11.4285      0.00000
    714      11.4302      0.00000
    715      11.4742      0.00000
    716      11.4884      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5401      0.00000
    721      11.5536      0.00000
    722      11.6021      0.00000
    723      11.6073      0.00000
    724      11.6359      0.00000
    725      11.6526      0.00000
    726      11.6588      0.00000
    727      11.6786      0.00000
    728      11.6946      0.00000
    729      11.7545      0.00000
    730      11.7573      0.00000
    731      11.8079      0.00000
    732      11.8197      0.00000
    733      11.8446      0.00000
    734      11.8571      0.00000
    735      11.8598      0.00000
    736      11.8617      0.00000
    737      11.8716      0.00000
    738      11.8774      0.00000
    739      11.9171      0.00000
    740      11.9316      0.00000
    741      11.9419      0.00000
    742      11.9579      0.00000
    743      11.9660      0.00000
    744      11.9727      0.00000
    745      12.0024      0.00000
    746      12.0054      0.00000
    747      12.0205      0.00000
    748      12.0274      0.00000
    749      12.0378      0.00000
    750      12.0430      0.00000
    751      12.0626      0.00000
    752      12.0836      0.00000
    753      12.0932      0.00000
    754      12.0987      0.00000
    755      12.1299      0.00000
    756      12.1399      0.00000
    757      12.1569      0.00000
    758      12.1635      0.00000
    759      12.1739      0.00000
    760      12.2117      0.00000
    761      12.2221      0.00000
    762      12.2260      0.00000
    763      12.2375      0.00000
    764      12.2422      0.00000
    765      12.2701      0.00000
    766      12.2771      0.00000
    767      12.3058      0.00000
    768      12.3643      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.050  -0.147  -0.768  -0.056   0.135  -0.029   0.001   0.012  -0.009   0.029  -0.005   0.008
  0.050   2.582  -0.011  -0.056  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.768  -0.056   0.135   0.790   0.063  -0.122   0.033   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.056  -0.606   0.007   0.063   0.641  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.018   0.004   0.010   0.019  -0.008
 -0.029  -0.072   0.043   0.033   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.003  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.019  -0.000  -0.000  -0.003  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.005   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.705   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.602   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.523   6.281 873.622



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.3569: real time    156.2202
    FORNL :  cpu time      0.6565: real time      0.6593
    STRESS:  cpu time      2.0961: real time      2.1048
    FORCOR:  cpu time      0.2123: real time      0.2131
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.78354-13341.11816-14527.44123   331.47131  -223.03524   894.85131
  Hartree  8697.54396  9745.64385  8670.37735   208.04227  -170.32629   710.62810
  E(xc)   -3261.09569 -3257.02241 -3259.95699    -0.99705    -0.05652     0.28551
  Local  -10023.13844-12224.55731 -9962.79863  -534.77050   397.95899 -1601.84445
  n-local  -530.33597  -581.85424  -550.34665    13.08052     0.02368    -3.28298
  augment   651.95672   657.59036   653.55852    -3.82287     0.21759    -0.83917
  Kinetic 19621.59009 19629.92577 19621.18715   -10.57613     7.46884    -1.50573
  Fock    -3082.96402 -3078.52112 -3082.25454     0.35162    -1.32467     0.93229
  -------------------------------------------------------------------------------------
  Total     -49.00650   -52.69288   -40.45464     2.77917    10.92637    -0.77512
  in kB     -25.90683   -27.85560   -21.38597     1.46918     5.77612    -0.40976
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.989E+01 0.312E+02   -.388E+01 0.102E+02 -.306E+02   0.280E+00 -.216E+00 -.437E+00
   0.219E+01 -.584E+01 0.206E+02   -.255E+01 0.558E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.496E+00 0.734E+01 0.278E+02   -.445E+00 -.811E+01 -.274E+02   -.264E-01 0.569E+00 -.278E+00
   -.347E+01 -.111E+02 0.312E+02   0.300E+01 0.107E+02 -.307E+02   0.340E+00 0.328E+00 -.399E+00
   0.419E+01 -.691E+01 0.316E+02   -.447E+01 0.669E+01 -.310E+02   0.208E+00 0.164E+00 -.455E+00
   0.538E+01 0.365E+01 0.236E+02   -.567E+01 -.359E+01 -.230E+02   0.222E+00 -.303E-01 -.391E+00
   0.123E+01 -.585E+01 0.287E+02   -.173E+01 0.546E+01 -.282E+02   0.365E+00 0.285E+00 -.387E+00
   0.183E+02 -.169E+02 0.265E+02   -.181E+02 0.162E+02 -.260E+02   -.107E+00 0.576E+00 -.346E+00
   0.190E+00 0.182E+01 -.189E+02   0.510E-01 -.151E+01 0.185E+02   -.179E+00 -.236E+00 0.255E+00
   -.993E+00 0.882E+01 -.274E+02   0.126E+01 -.851E+01 0.270E+02   -.193E+00 -.232E+00 0.338E+00
   -.283E+01 0.666E+01 -.285E+02   0.313E+01 -.661E+01 0.279E+02   -.220E+00 -.365E-01 0.510E+00
   -.367E+01 0.466E+01 -.258E+02   0.398E+01 -.441E+01 0.252E+02   -.233E+00 -.184E+00 0.407E+00
   -.683E+01 0.267E+01 -.224E+02   0.721E+01 -.232E+01 0.219E+02   -.277E+00 -.262E+00 0.343E+00
   -.149E+02 0.157E+02 -.479E+02   0.151E+02 -.152E+02 0.475E+02   -.165E+00 -.329E+00 0.268E+00
   -.418E+01 0.734E+01 -.265E+02   0.452E+01 -.708E+01 0.260E+02   -.253E+00 -.190E+00 0.412E+00
   -.272E+01 -.121E+02 -.335E+02   0.312E+01 0.118E+02 0.328E+02   -.292E+00 0.224E+00 0.521E+00
   -.134E+02 -.491E+01 -.566E+01   0.126E+02 0.456E+01 0.481E+01   0.879E+00 0.392E+00 0.891E+00
   -.112E+02 -.786E+01 -.691E+01   0.104E+02 0.717E+01 0.606E+01   0.770E+00 0.752E+00 0.887E+00
   -.122E+02 -.718E+01 -.600E+01   0.115E+02 0.644E+01 0.522E+01   0.796E+00 0.800E+00 0.810E+00
   -.113E+02 -.751E+01 -.461E+01   0.108E+02 0.688E+01 0.393E+01   0.545E+00 0.685E+00 0.707E+00
   -.119E+02 -.570E+01 -.631E+01   0.119E+02 0.615E+01 0.603E+01   0.429E-01 -.449E+00 0.286E+00
   -.122E+02 -.614E+01 -.521E+01   0.115E+02 0.551E+01 0.441E+01   0.787E+00 0.690E+00 0.824E+00
   -.113E+02 -.679E+01 -.576E+01   0.106E+02 0.615E+01 0.505E+01   0.806E+00 0.695E+00 0.733E+00
   0.127E+02 0.820E+01 0.649E+01   -.120E+02 -.754E+01 -.568E+01   -.796E+00 -.721E+00 -.845E+00
   0.128E+02 0.545E+01 0.560E+01   -.120E+02 -.485E+01 -.482E+01   -.805E+00 -.666E+00 -.807E+00
   0.147E+02 0.722E+01 0.905E+01   -.141E+02 -.652E+01 -.872E+01   -.560E+00 -.763E+00 -.345E+00
   0.130E+02 0.865E+01 0.570E+01   -.123E+02 -.798E+01 -.482E+01   -.777E+00 -.732E+00 -.911E+00
   0.115E+02 0.702E+01 0.496E+01   -.107E+02 -.633E+01 -.422E+01   -.849E+00 -.750E+00 -.765E+00
   0.963E+01 0.242E+01 0.273E+01   -.885E+01 -.179E+01 -.191E+01   -.812E+00 -.682E+00 -.860E+00
   0.116E+02 0.691E+01 0.720E+01   -.108E+02 -.624E+01 -.638E+01   -.883E+00 -.729E+00 -.857E+00
   0.124E+02 0.119E+02 0.146E+01   -.116E+02 -.103E+02 -.154E+01   -.757E+00 -.163E+01 0.989E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.170E+02   -.214E+01 -.410E+00 0.489E+00
   -.155E+02 -.169E+02 -.213E+02   0.176E+02 0.175E+02 0.207E+02   -.210E+01 -.564E+00 0.634E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.115E+02   -.236E+01 0.133E+00 0.723E+00
   -.191E+02 -.586E+01 -.225E+02   0.210E+02 0.586E+01 0.220E+02   -.186E+01 -.356E-02 0.438E+00
   -.186E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.704E+00
   -.192E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.385E+00 0.447E+00
   -.169E+02 -.119E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.268E+00 0.397E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.148E+00 0.605E+00
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   0.108E+03 -.394E+02 0.712E+01   -.128E+03 0.460E+02 -.104E+02   0.163E+02 -.539E+01 0.266E+01
   0.108E+03 -.430E+02 0.605E+01   -.128E+03 0.494E+02 -.960E+01   0.163E+02 -.517E+01 0.286E+01
   0.105E+03 -.446E+02 0.931E+01   -.125E+03 0.513E+02 -.128E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.392E+02 0.108E+01   -.125E+03 0.466E+02 -.429E+01   0.161E+02 -.597E+01 0.258E+01
   0.106E+03 -.411E+02 0.597E+01   -.127E+03 0.477E+02 -.931E+01   0.163E+02 -.534E+01 0.270E+01
   0.104E+03 -.465E+02 0.431E+01   -.124E+03 0.530E+02 -.786E+01   0.161E+02 -.535E+01 0.286E+01
   -.680E+02 -.564E+02 0.744E+02   0.821E+02 0.625E+02 -.881E+02   -.114E+02 -.499E+01 0.111E+02
   -.722E+02 -.474E+02 0.732E+02   0.860E+02 0.537E+02 -.866E+02   -.112E+02 -.516E+01 0.109E+02
   -.728E+02 -.357E+02 0.721E+02   0.868E+02 0.429E+02 -.859E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.779E+02   0.873E+02 0.555E+02 -.913E+02   -.109E+02 -.570E+01 0.109E+02
   -.764E+02 -.523E+02 0.739E+02   0.900E+02 0.587E+02 -.870E+02   -.111E+02 -.516E+01 0.106E+02
   -.759E+02 -.452E+02 0.740E+02   0.899E+02 0.517E+02 -.877E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.447E+02 0.717E+02   0.872E+02 0.514E+02 -.849E+02   -.112E+02 -.540E+01 0.107E+02
   -.740E+02 -.513E+02 0.779E+02   0.882E+02 0.586E+02 -.912E+02   -.114E+02 -.589E+01 0.108E+02
   0.781E+02 0.456E+02 -.725E+02   -.923E+02 -.523E+02 0.861E+02   0.115E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.730E+02   -.874E+02 -.577E+02 0.864E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.559E+02 0.875E+02   0.112E+02 0.552E+01 -.108E+02
   0.722E+02 0.462E+02 -.751E+02   -.858E+02 -.532E+02 0.887E+02   0.110E+02 0.565E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.529E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.540E+02 0.880E+02   0.112E+02 0.517E+01 -.109E+02
   0.743E+02 0.455E+02 -.772E+02   -.881E+02 -.520E+02 0.908E+02   0.112E+02 0.532E+01 -.110E+02
   -.305E+02 -.205E+02 -.151E+02   0.309E+02 0.198E+02 0.157E+02   -.119E+00 0.701E+00 -.327E+00
 -----------------------------------------------------------------------------------------------
   0.161E+00 -.173E+01 0.149E+01   0.711E-14 -.352E-12 0.629E-12   0.388E+00 0.102E+01 -.102E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60146      2.72579      4.97554         0.002698      0.015052     -0.007097
      1.60870     -1.00059     11.88500        -0.002574     -0.000729      0.002500
      1.85889     10.11193      4.95433         0.012986     -0.006547      0.001171
     -0.22566      6.48431     11.87409        -0.013214     -0.006589      0.000767
     10.92752      2.64910      4.98970         0.000394      0.000123      0.001779
      8.95123     -0.96279     11.85126         0.002973      0.010241     -0.005844
      9.09936     10.12806      4.99089        -0.008602     -0.005838      0.001923
      7.20616      6.46222     11.84152         0.016716     -0.009150      0.003111
     -0.06682      1.22752      1.92065        -0.002870     -0.004171      0.007013
     -2.03759     -2.43393      8.79697         0.000038      0.001239      0.000260
     -1.86935      8.70512      1.87719         0.000681     -0.002661      0.001283
     -3.84766      5.08527      8.77712         0.001980     -0.000494     -0.004776
      7.27331      1.22761      1.91987         0.002630      0.000593      0.001913
      5.29610     -2.40723      8.82028         0.001039      0.000853      0.005071
      5.46991      8.73359      1.89134         0.000815     -0.000694     -0.001680
      3.48303      5.02157      8.76711         0.002622     -0.011947      0.002479
      1.85179     -5.25390     12.34335        -0.004063     -0.001276      0.002344
      2.03418      5.95028      5.47039         0.000922      0.001227     -0.000157
      0.05585      2.29421     12.33847         0.000443      0.000268     -0.000300
     11.18743     -1.59411      5.45763        -0.000968      0.000728     -0.000092
      9.20402     -5.19864     12.34812        -0.000330      0.000573     -0.000947
      9.36272      5.93575      5.46126         0.000285      0.001862     -0.000235
      7.38031      2.28264     12.34189        -0.001222      0.001674     -0.000941
     -0.29720      5.45081      1.41707         0.000392     -0.001631     -0.002213
     -2.27925      1.81242      8.29921         0.000541     -0.001160      0.000128
     -2.12649     12.95722      1.38687        -0.002715     -0.002009     -0.003683
     -4.09183      9.30116      8.30027         0.000624      0.001387     -0.000477
      7.02077      5.44420      1.42762         0.000160      0.000898      0.001361
      5.04335      1.78376      8.30202         0.001268     -0.001083     -0.002995
      5.22509     12.96473      1.41867        -0.000443     -0.000660     -0.000957
      3.23963      9.36132      8.26748         0.000207      0.005005      0.002020
      3.82977      5.40068      1.17197         0.003378     -0.004924      0.005364
      1.84187      1.76388      8.06159         0.001647      0.001264      0.000494
      2.02974     12.89970      1.17068        -0.004210     -0.003136      0.000876
      0.03130      9.28732      8.04015         0.000810      0.001441      0.003777
     11.15932      5.39681      1.16934         0.001928      0.001177     -0.000957
      9.18572      1.74757      8.06224        -0.002262      0.003739      0.001901
      9.34490     12.91579      1.16269        -0.000322     -0.000301     -0.002999
      7.36826      9.24446      8.05970        -0.000647     -0.002257      0.000633
     -0.28746     -1.50765      5.71811         0.006947     -0.004936     -0.008034
     -2.26869     -5.17009     12.56614        -0.001185      0.001116      0.000247
     -2.09480      5.98961      5.70397         0.002034      0.003643     -0.001535
     -4.07443      2.33695     12.58279        -0.000213      0.001088      0.001968
      7.11602     -1.53047      5.71497        -0.000835      0.000189      0.002199
      5.03136     -5.17086     12.60298        -0.001667      0.003242      0.004353
      5.22868      5.98504      5.71262         0.000491      0.000059     -0.000004
      3.24884      2.33996     12.58215         0.000527      0.002219     -0.002826
      3.77136      2.42932      1.05738        -0.006750      0.000658      0.004232
      1.74553     -1.22316      8.03006         0.001389     -0.003771     -0.000730
      1.97547      9.92506      1.07340        -0.001697     -0.000743     -0.001418
     -0.01689      6.29901      7.95661         0.001489      0.000207     -0.000570
     11.09629      2.40104      1.08228        -0.000019      0.000558     -0.000877
      9.17062     -1.23088      7.96648        -0.000486      0.006307      0.003479
      9.30244      9.92693      1.07428         0.001887      0.002234     -0.000334
      7.31466      6.26835      7.95579         0.001691     -0.000069     -0.000858
     -0.23109      1.46990      5.80860         0.006147      0.004034     -0.004657
     -2.22319     -2.18869     12.67814         0.001661     -0.005424     -0.000157
     -2.04923      8.96815      5.80505         0.007194      0.003469      0.000064
     -4.02355      5.31411     12.67739        -0.008014     -0.003809      0.006336
      7.09043      1.45130      5.81510         0.002605      0.000002     -0.001358
      5.09878     -2.19339     12.69118         0.000636      0.000893      0.000269
      5.29467      8.96885      5.79822         0.002841      0.001227     -0.002666
      3.29184      5.31740     12.68258        -0.003036     -0.003367     -0.004911
      3.62063     -0.19560      2.67174        -0.005268     -0.003937      0.002956
      1.63195     -3.85295      9.63623        -0.005747     -0.009649      0.005052
      1.83277      7.31814      2.74321         0.000061     -0.000330      0.000460
     -0.15124      3.69241      9.62345         0.003444     -0.000769      0.000341
     10.95634     -0.20598      2.74595        -0.001249     -0.000475     -0.003828
      8.98331     -3.84190      9.60584         0.000782      0.003811     -0.000578
      9.15699      7.31520      2.74308         0.006970      0.005269      0.007729
      7.17396      3.65767      9.62488        -0.002537     -0.006705      0.000365
     -0.09174      4.07471      4.13639         0.002093      0.002184     -0.001286
     -2.07522      0.42309     11.01225        -0.000112     -0.002320      0.002646
     -1.95470     11.56613      4.10652         0.001348      0.003139      0.001196
     -3.87929      7.92459     11.01254        -0.002314     -0.001344     -0.002420
      7.22700      4.06257      4.14471         0.002615      0.000782      0.000969
      5.24722      0.41368     11.02095         0.001289      0.002677     -0.000843
      5.48124     11.57353      4.12497        -0.000773     -0.000787      0.002487
      3.40136      7.93217     11.02896        -0.003207      0.002810      0.001918
     -1.79944     -1.97686      5.84191         0.000536      0.001891     -0.002387
     -3.79749     -5.62046     12.70068        -0.001055      0.001764     -0.002231
     -3.61992      5.54675      5.84194         0.002560      0.001700     -0.001242
     -5.60130      1.89625     12.71950        -0.002174     -0.001192     -0.001196
      5.59871     -2.02228      5.87415         0.002813      0.002149      0.001937
      3.51741     -5.63782     12.73384        -0.004416      0.003059      0.005084
      3.69998      5.54748      5.85398        -0.000979      0.001467     -0.000994
      1.72292      1.90022     12.71928        -0.000073     -0.000615     -0.000043
      5.35599      5.84010      1.03699        -0.001384     -0.002409      0.003055
      3.37541      2.17838      7.92473         0.000284     -0.000329     -0.001839
      3.55312     13.34675      1.04556         0.000016      0.001171     -0.000244
      1.56747      9.70933      7.91189         0.001567      0.002528      0.004232
     12.68516      5.84019      1.03328         0.000858      0.001655     -0.000421
     10.70514      2.20724      7.91217         0.004687      0.000214     -0.000482
     10.86825     13.36608      1.01036        -0.003133     -0.001755     -0.005127
      8.89147      9.69151      7.92578        -0.000415     -0.000364     -0.001861
      3.88770      1.36612      2.28731        -0.006054     -0.001807      0.004616
      1.83561     -2.26282      9.26477        -0.002720      0.000640      0.003439
      2.10019      8.88317      2.31314         0.002189     -0.003321     -0.001318
      0.10250      5.26442      9.20448         0.000974     -0.002558     -0.001449
     11.22382      1.36192      2.31939        -0.000967     -0.001325      0.000705
      9.28261     -2.28362      9.20130         0.005168      0.003817      0.001487
      9.42004      8.88231      2.31294        -0.000887     -0.001075     -0.001244
      7.44065      5.22154      9.19156         0.000738      0.001422     -0.000625
     -0.34756      2.50755      4.56542        -0.001819      0.002360      0.001190
     -2.34139     -1.14306     11.44192         0.002428      0.000422     -0.002026
     -2.18786     10.01628      4.56021         0.003937      0.002602      0.002719
     -4.15974      6.36405     11.44691         0.001554     -0.001130     -0.003634
      6.96549      2.49609      4.57774         0.000741     -0.001488     -0.001936
      4.97391     -1.15039     11.45300        -0.000474      0.001721      0.000067
      5.18784     10.01443      4.56000        -0.000870     -0.000452     -0.001025
      3.17917      6.37487     11.43816        -0.004958      0.002747     -0.003296
      5.03431      2.33363      0.10870        -0.003020     -0.007942      0.002957
      3.05180     -1.34021      7.11628         0.000050     -0.007815     -0.000620
      3.23496      9.86121      0.11165        -0.000200      0.000456     -0.001740
      1.25129      6.22383      7.00361         0.001130     -0.000448      0.000114
     12.34618      2.28669      0.09981        -0.002882     -0.000910      0.001067
     10.41856     -1.32761      6.99595         0.004028      0.003727     -0.003157
     10.56422      9.84497      0.11591        -0.000067      0.000342     -0.000504
      8.56981      6.20032      6.98960         0.000770      0.000360      0.000873
     -1.48894      1.54664      6.76950        -0.002421      0.000886      0.001085
     -3.48383     -2.11957     13.64066        -0.000551     -0.003490     -0.002132
     -3.30557      9.04884      6.76604         0.002805      0.004008      0.002851
     -5.28862      5.38472     13.63360         0.001748     -0.001528     -0.004312
      5.82085      1.51079      6.76647         0.002586     -0.002245     -0.002883
      3.84556     -2.12468     13.65878         0.000176      0.003211     -0.000668
      4.02629      9.06408      6.75287         0.002070     -0.000915     -0.001671
      2.02993      5.41462     13.63375        -0.005078     -0.002344      0.001440
      4.85529     -1.08471      2.12043        -0.002788     -0.002368     -0.001569
      2.87832     -4.67382      8.97216        -0.002380     -0.000242      0.007648
      3.05857      6.44470      2.12100         0.001893     -0.002124      0.002827
      1.08694      2.83948      8.98829        -0.000276     -0.001190      0.002191
     12.18314     -1.07382      2.11504        -0.001414      0.001883      0.001113
     10.19298     -4.74738      9.00881         0.002703      0.001152     -0.000586
     10.38395      6.43906      2.11804         0.000959     -0.000451     -0.001154
      8.40396      2.78147      9.01428         0.004361      0.000283     -0.000584
     -1.32309      4.94258      4.75695         0.000892      0.005820     -0.001075
     -3.30719      1.28854     11.63584         0.000255     -0.002928     -0.000115
     -3.09742     12.49017      4.77152         0.000127      0.005728      0.000242
     -5.10206      8.81351     11.62613         0.001701     -0.005104     -0.001194
      5.99434      4.93013      4.76923        -0.000105     -0.000746     -0.001874
      4.02201      1.29506     11.63475        -0.002080      0.003779     -0.002487
      4.27977     12.47551      4.75518        -0.003354     -0.001998      0.002640
      2.20771      8.81303     11.65160        -0.002563     -0.001117      0.003142
      3.68781     -0.20662      4.29674        -0.003211     -0.002473      0.000630
      1.73578     -3.92547     11.22800        -0.003915     -0.000355      0.003051
      1.91974      7.27895      4.34290        -0.000927      0.001777      0.000063
     -0.06101      3.63300     11.22111        -0.000361     -0.000457     -0.001420
     11.04449     -0.25933      4.34230        -0.000928      0.000482      0.001517
      9.03399     -3.90817     11.20781        -0.000919      0.001814     -0.001407
      9.24527      7.27048      4.34126        -0.001001      0.000254     -0.002866
      7.25132      3.61890     11.22422        -0.001140      0.000442     -0.000935
     -0.17417      4.11578      2.53703         0.000166     -0.000147     -0.001307
     -2.15707      0.47442      9.41435        -0.000224     -0.001056      0.000065
     -2.02275     11.62972      2.51834        -0.003741     -0.002040      0.002282
     -3.95928      7.96540      9.41514        -0.001168      0.000001      0.000092
      7.13575      4.10730      2.54642         0.002289      0.000360     -0.000583
      5.16603      0.45086      9.42152         0.000409     -0.001001     -0.002128
      5.38012     11.62583      2.52884        -0.003878      0.000840     -0.002445
      3.40023      8.03581      9.43059         0.002404      0.007000      0.002245
      3.66929      3.89006      1.75746        -0.000316     -0.005502      0.000370
      1.65392      0.26413      8.66925         0.000534     -0.001292     -0.003992
      1.85978     11.39793      1.76295        -0.000649      0.000153     -0.000982
     -0.13258      7.78117      8.62746         0.002223     -0.001869      0.002577
     11.01514      3.87997      1.74367         0.003252      0.000362      0.000258
      9.06100      0.23699      8.65269         0.000678     -0.000041     -0.000484
      9.19838     11.40726      1.74546        -0.001592      0.000462     -0.002557
      7.20209      7.73876      8.64842        -0.000784      0.002488     -0.000621
     -0.12209     -0.00610      5.12669        -0.001794      0.001877      0.001517
     -2.12180     -3.66090     11.98517         0.005204     -0.002396      0.000387
     -1.93382      7.50110      5.11933         0.002468      0.002412      0.000642
     -3.90821      3.84444     11.99569         0.000491     -0.004239     -0.001653
      7.20654     -0.02174      5.12580         0.004203     -0.001378     -0.001615
      5.20142     -3.67174     12.00904        -0.002245      0.000727      0.000812
      5.38832      7.49289      5.12581        -0.000149     -0.000222     -0.000839
      3.40318      3.85228     11.99399        -0.002006      0.002462     -0.001835
      1.31262      4.54367      4.73274        -0.002688      0.000955     -0.002017
     -0.66945      0.88835     11.60536        -0.001217     -0.001143     -0.001478
     -0.49631     11.99551      4.67903         0.002177      0.004219     -0.007141
     -2.47051      8.37446     11.61140         0.000952     -0.001736      0.001172
      8.63577      4.52873      4.72901        -0.000791      0.000910      0.000267
      6.65747      0.87402     11.60788        -0.001795     -0.000304     -0.000613
      6.89357     12.02086      4.71644        -0.004896      0.001061      0.000619
      4.83946      8.41236     11.59357        -0.003163      0.000932      0.004383
      2.21049     -0.67583      2.12429        -0.000351     -0.002974      0.000371
      0.23488     -4.33213      9.03762         0.000243      0.000651      0.002245
      0.42336      6.85613      2.15589         0.002105     -0.002374     -0.002672
     -1.55435      3.21977      9.03224        -0.000823     -0.000281      0.000851
      9.54754     -0.66295      2.15263         0.000289      0.001284     -0.000081
      7.56736     -4.28213      9.01214         0.003588      0.008678     -0.004464
      7.74732      6.85078      2.15928        -0.005292     -0.002549     -0.002013
      5.76744      3.19307      9.03056         0.002997     -0.001260     -0.001231
      1.17125      1.76928      6.57735        -0.000725      0.002964     -0.001299
     -0.82433     -1.88755     13.45131        -0.000496     -0.001785      0.002659
     -0.64751      9.31038      6.55742         0.002662      0.001608      0.002990
     -2.62973      5.63291     13.45453         0.002569     -0.000848     -0.000156
      8.48547      1.75605      6.59032         0.000910      0.003041     -0.000345
      6.50468     -1.89022     13.44978        -0.000274      0.000154     -0.000404
      6.68493      9.27200      6.58172         0.000741      0.001823      0.002040
      4.68785      5.64851     13.44219        -0.004742      0.002765     -0.001411
      2.37349      2.11318      0.29151        -0.002435     -0.001547      0.002336
      0.39042     -1.53422      7.19770        -0.003719     -0.001018      0.000865
      0.57586      9.61714      0.30542        -0.001340     -0.001513     -0.000441
     -1.40810      5.97678      7.18145         0.000041      0.001544     -0.001500
      9.69788      2.09373      0.31368        -0.003013      0.002691      0.001361
      7.77589     -1.54092      7.19666         0.001780      0.000934      0.001506
      7.90301      9.62607      0.30169        -0.000804      0.000111     -0.002885
      5.91107      5.96293      7.19191         0.001484     -0.000385     -0.001263
      3.85275     -1.58048      5.49171         0.000139     -0.000767      0.001947
 -----------------------------------------------------------------------------------
    total drift:                                0.041315     -0.075986     -0.006751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19251564 eV

  energy  without entropy=    -2095.16430616  energy(sigma->0) =    -2095.17841090

 d Force = 0.2115338E-03[ 0.183E-03, 0.240E-03]  d Energy = 0.2131650E-03-0.163E-05
 d Force = 0.1775839E-01[ 0.174E-01, 0.181E-01]  d Ewald  = 0.1775735E-01 0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9457: real time      2.9559


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.257E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6423
 eigenvalue spectrum of G is  4.1318  0.3653  0.3653  1.7066


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0205: real time      0.0255
    FEWALD:  cpu time      0.0131: real time      0.0132
    ORTHCH:  cpu time      0.7374: real time      0.7407
    POTLOK:  cpu time      2.9414: real time      2.9524
    EDDIAG:  cpu time     83.1571: real time     83.5588
    CHARGE:  cpu time      0.2576: real time      0.2586
 writing wavefunctions
     LOOP+:  cpu time   1768.3393: real time   1785.9534


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2434
    SETDIJ:  cpu time      2.6873: real time      2.6986
    TRIAL :  cpu time     85.4676: real time     85.9574
    CORREC:  cpu time     86.4948: real time     86.9431
    CHARGE:  cpu time      0.2627: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time    175.1695: real time    176.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7949066E-03  (-0.7104069E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856130 magnetization       3.5727696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.57696994
  -exchange      EXHF   =      4799.98594937
  -V(xc)+E(xc)   XCENC  =      1967.01311444
  PAW double counting   =    318907.97546773  -318030.46262601
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22266814
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19172004 eV

  energy without entropy =    -2095.16351056  energy(sigma->0) =    -2095.17761530
  exchange ACFDT corr.  =        -0.62291564  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2514: real time      0.2526
    SETDIJ:  cpu time      2.6963: real time      2.7065
    TRIAL :  cpu time     85.4718: real time     85.9425
    CORREC:  cpu time     86.4956: real time     86.9615
    CHARGE:  cpu time      0.2619: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time    175.1875: real time    176.1392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7168508E-03  (-0.1474251E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856227 magnetization       3.5727605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.58856408
  -exchange      EXHF   =      4799.98562858
  -V(xc)+E(xc)   XCENC  =      1967.01300803
  PAW double counting   =    318907.85789343  -318030.34519969
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21121567
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19243689 eV

  energy without entropy =    -2095.16422741  energy(sigma->0) =    -2095.17833215
  exchange ACFDT corr.  =        -0.62298451  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2459
    SETDIJ:  cpu time      2.6893: real time      2.6994
    TRIAL :  cpu time     85.4135: real time     85.8592
    CORREC:  cpu time     86.4300: real time     86.8768
    CHARGE:  cpu time      0.2603: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.0482: real time    175.9557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1474810E-03  (-0.2315505E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856443 magnetization       3.5727549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.58995762
  -exchange      EXHF   =      4799.98568819
  -V(xc)+E(xc)   XCENC  =      1967.01300589
  PAW double counting   =    318908.05636819  -318030.54358278
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21011875
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19258437 eV

  energy without entropy =    -2095.16437489  energy(sigma->0) =    -2095.17847963
  exchange ACFDT corr.  =        -0.62296831  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.6966: real time      2.7067
    TRIAL :  cpu time     85.7749: real time     86.2247
    CORREC:  cpu time     86.5875: real time     87.0342
    CHARGE:  cpu time      0.2591: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.5738: real time    176.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313825E-04  (-0.5553720E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856459 magnetization       3.5727562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.59060430
  -exchange      EXHF   =      4799.98591604
  -V(xc)+E(xc)   XCENC  =      1967.01309759
  PAW double counting   =    318908.17045678  -318030.65759512
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20989101
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19260751 eV

  energy without entropy =    -2095.16439803  energy(sigma->0) =    -2095.17850277
  exchange ACFDT corr.  =        -0.62296163  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6945: real time      2.7047
    TRIAL :  cpu time     85.5592: real time     86.0046
    CORREC:  cpu time     86.2552: real time     86.7518
    CHARGE:  cpu time      0.2623: real time      0.2638
    --------------------------------------------
      LOOP:  cpu time    175.0267: real time    175.9929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5549642E-05  (-0.1454671E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856460 magnetization       3.5727572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.59113290
  -exchange      EXHF   =      4799.98597210
  -V(xc)+E(xc)   XCENC  =      1967.01311626
  PAW double counting   =    318908.27358473  -318030.76072472
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20944105
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19261306 eV

  energy without entropy =    -2095.16440358  energy(sigma->0) =    -2095.17850832
  exchange ACFDT corr.  =        -0.62296187  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2450
    SETDIJ:  cpu time      2.6949: real time      2.7046
    TRIAL :  cpu time     85.4449: real time     85.8931
    CORREC:  cpu time     87.7110: real time     88.3724
    CHARGE:  cpu time      0.2615: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    176.3572: real time    177.4908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449556E-05  (-0.5059599E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856464 magnetization       3.5727565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.59105917
  -exchange      EXHF   =      4799.98596066
  -V(xc)+E(xc)   XCENC  =      1967.01310683
  PAW double counting   =    318908.32172793  -318030.80888326
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20948001
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19261451 eV

  energy without entropy =    -2095.16440503  energy(sigma->0) =    -2095.17850977
  exchange ACFDT corr.  =        -0.62296177  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2444
    SETDIJ:  cpu time      2.6934: real time      2.7035
    TRIAL :  cpu time     85.7514: real time     86.1969
    CORREC:  cpu time     86.4892: real time     86.9380
    EDDIAG:  cpu time     83.0787: real time     83.4982
    CHARGE:  cpu time      0.2820: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time    258.5390: real time    259.8775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5025804E-06  (-0.2082548E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856457 magnetization       3.5727552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.65349710
  -Hartree energ DENC   =    -27113.59096528
  -exchange      EXHF   =      4799.98596498
  -V(xc)+E(xc)   XCENC  =      1967.01310067
  PAW double counting   =    318908.34002561  -318030.82717806
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20956446
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19261501 eV

  energy without entropy =    -2095.16440553  energy(sigma->0) =    -2095.17851027
  exchange ACFDT corr.  =        -0.62296141  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9389


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2709       2  -5.0981       3  -5.2812       4  -5.1672       5  -5.1292
       6  -5.1739       7  -5.1363       8  -5.2708       9  -5.2535      10  -5.1526
      11  -5.1700      12  -5.0959      13  -5.1936      14  -5.2095      15  -5.1139
      16  -5.2699      17 -70.7243      18 -70.7503      19 -70.6994      20 -70.7313
      21 -71.2012      22 -70.6954      23 -70.7075      24 -70.7338      25 -70.6931
      26 -70.8873      27 -70.7359      28 -70.7026      29 -70.7400      30 -70.7812
      31 -71.0753      32 -81.9820      33 -82.0300      34 -82.0853      35 -82.0967
      36 -82.0054      37 -81.9669      38 -82.0283      39 -82.0197      40 -82.0969
      41 -82.0800      42 -81.9729      43 -81.9509      44 -82.0676      45 -82.1531
      46 -81.9911      47 -81.9819      48 -82.0579      49 -82.1342      50 -81.9672
      51 -81.9915      52 -82.1399      53 -81.9933      54 -81.9562      55 -81.9620
      56 -81.9806      57 -81.9797      58 -82.0890      59 -82.0143      60 -82.0006
      61 -81.9870      62 -82.0444      63 -82.1259      64 -82.0201      65 -81.6574
      66 -81.6297      67 -81.6209      68 -81.6586      69 -81.8195      70 -81.6080
      71 -81.6218      72 -81.6285      73 -81.5778      74 -82.0592      75 -81.6563
      76 -81.6183      77 -81.6246      78 -81.6651      79 -82.2796      80 -63.4563
      81 -63.6256      82 -63.3785      83 -63.3915      84 -63.8178      85 -63.5173
      86 -63.4348      87 -63.3824      88 -63.3965      89 -63.4483      90 -63.4793
      91 -63.6007      92 -63.4223      93 -63.3793      94 -63.4973      95 -63.4275
      96 -64.5096      97 -64.3295      98 -64.2407      99 -64.2365     100 -64.3110
     101 -64.3602     102 -64.2158     103 -64.2348     104 -64.2420     105 -64.2099
     106 -64.5599     107 -64.2721     108 -64.2413     109 -64.2472     110 -64.2945
     111 -64.6603     112 -63.3809     113 -63.8658     114 -63.2989     115 -63.3442
     116 -63.7185     117 -63.3459     118 -63.2937     119 -63.2971     120 -63.3060
     121 -63.3309     122 -63.3758     123 -63.4142     124 -63.3501     125 -63.3083
     126 -63.4841     127 -63.4060     128 -64.3893     129 -64.1996     130 -64.1227
     131 -64.1486     132 -64.1594     133 -64.2381     134 -64.1235     135 -64.1080
     136 -64.1118     137 -64.0821     138 -64.4327     139 -64.1869     140 -64.1284
     141 -64.1175     142 -64.2077     143 -64.5663     144 -64.2958     145 -63.1032
     146 -63.1158     147 -63.0819     148 -63.1137     149 -63.4483     150 -63.0633
     151 -63.0941     152 -63.1045     153 -63.0462     154 -63.4026     155 -63.1053
     156 -63.0784     157 -63.1017     158 -63.1288     159 -64.0959     160 -64.1830
     161 -64.2619     162 -64.1779     163 -64.1777     164 -64.2224     165 -64.1453
     166 -64.1383     167 -64.1531     168 -64.2002     169 -64.1716     170 -64.1639
     171 -64.1285     172 -64.2160     173 -64.2191     174 -64.1573     175 -64.1993
     176 -63.1007     177 -63.0372     178 -64.3576     179 -63.1246     180 -63.0610
     181 -63.0761     182 -63.1178     183 -64.5856     184 -63.3973     185 -63.1066
     186 -63.0887     187 -63.0584     188 -63.1170     189 -63.3484     190 -63.0507
     191 -63.0986     192 -64.2408     193 -64.2136     194 -64.3087     195 -64.2928
     196 -64.2180     197 -64.2153     198 -64.2626     199 -64.3077     200 -64.3015
     201 -64.3763     202 -64.1926     203 -64.2013     204 -64.3720     205 -64.2808
     206 -64.1935     207 -64.2091     208 -42.7023



 E-fermi :  -1.2494     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2305363087

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8158      1.00000
      2     -23.7516      1.00000
      3     -23.7173      1.00000
      4     -23.6958      1.00000
      5     -23.5935      1.00000
      6     -23.5845      1.00000
      7     -23.5551      1.00000
      8     -23.5502      1.00000
      9     -23.4662      1.00000
     10     -23.3751      1.00000
     11     -23.3373      1.00000
     12     -23.2868      1.00000
     13     -23.2714      1.00000
     14     -23.2543      1.00000
     15     -23.2459      1.00000
     16     -23.2250      1.00000
     17     -23.0494      1.00000
     18     -23.0285      1.00000
     19     -23.0131      1.00000
     20     -22.9966      1.00000
     21     -22.9899      1.00000
     22     -22.9830      1.00000
     23     -22.9625      1.00000
     24     -22.9578      1.00000
     25     -22.9519      1.00000
     26     -22.9453      1.00000
     27     -22.9303      1.00000
     28     -22.9264      1.00000
     29     -22.7014      1.00000
     30     -22.6202      1.00000
     31     -22.5771      1.00000
     32     -22.5485      1.00000
     33     -22.4487      1.00000
     34     -22.3992      1.00000
     35     -22.3688      1.00000
     36     -22.3446      1.00000
     37     -22.3388      1.00000
     38     -22.3369      1.00000
     39     -22.3158      1.00000
     40     -22.3103      1.00000
     41     -22.2979      1.00000
     42     -22.2889      1.00000
     43     -22.2747      1.00000
     44     -22.2604      1.00000
     45     -22.1384      1.00000
     46     -21.9741      1.00000
     47     -21.9386      1.00000
     48     -21.9060      1.00000
     49     -21.8615      1.00000
     50     -21.8556      1.00000
     51     -21.8539      1.00000
     52     -21.8297      1.00000
     53     -21.8209      1.00000
     54     -21.8178      1.00000
     55     -21.8155      1.00000
     56     -21.8139      1.00000
     57     -21.8075      1.00000
     58     -21.7999      1.00000
     59     -21.7966      1.00000
     60     -21.7901      1.00000
     61     -21.7866      1.00000
     62     -21.7777      1.00000
     63     -21.7613      1.00000
     64     -21.7544      1.00000
     65     -21.7483      1.00000
     66     -21.7439      1.00000
     67     -21.7371      1.00000
     68     -21.5985      1.00000
     69     -21.5808      1.00000
     70     -21.5177      1.00000
     71     -21.4938      1.00000
     72     -21.4794      1.00000
     73     -21.4478      1.00000
     74     -21.4352      1.00000
     75     -21.4116      1.00000
     76     -21.4017      1.00000
     77     -21.3831      1.00000
     78     -21.3720      1.00000
     79     -21.3638      1.00000
     80     -21.3557      1.00000
     81     -21.3239      1.00000
     82     -21.3169      1.00000
     83     -21.2877      1.00000
     84     -21.2856      1.00000
     85     -21.2782      1.00000
     86     -21.2651      1.00000
     87     -21.2347      1.00000
     88     -21.1528      1.00000
     89     -21.1435      1.00000
     90     -21.0871      1.00000
     91     -21.0802      1.00000
     92     -21.0697      1.00000
     93     -21.0479      1.00000
     94     -21.0461      1.00000
     95     -21.0288      1.00000
     96     -21.0112      1.00000
     97     -21.0005      1.00000
     98     -20.9869      1.00000
     99     -20.9818      1.00000
    100     -20.9744      1.00000
    101     -20.9702      1.00000
    102     -20.9615      1.00000
    103     -20.9540      1.00000
    104     -20.9530      1.00000
    105     -20.9315      1.00000
    106     -20.9152      1.00000
    107     -20.9134      1.00000
    108     -20.9052      1.00000
    109     -20.8954      1.00000
    110     -20.8855      1.00000
    111     -20.8792      1.00000
    112     -20.8766      1.00000
    113     -20.8719      1.00000
    114     -20.8700      1.00000
    115     -20.8341      1.00000
    116     -20.8216      1.00000
    117     -20.7326      1.00000
    118     -20.7268      1.00000
    119     -20.6961      1.00000
    120     -20.6848      1.00000
    121     -20.6549      1.00000
    122     -20.6488      1.00000
    123     -20.5440      1.00000
    124     -20.5420      1.00000
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    720      11.5337      0.00000
    721      11.5466      0.00000
    722      11.5970      0.00000
    723      11.6016      0.00000
    724      11.6213      0.00000
    725      11.6372      0.00000
    726      11.6512      0.00000
    727      11.6664      0.00000
    728      11.6872      0.00000
    729      11.7360      0.00000
    730      11.7480      0.00000
    731      11.8063      0.00000
    732      11.8119      0.00000
    733      11.8377      0.00000
    734      11.8436      0.00000
    735      11.8523      0.00000
    736      11.8546      0.00000
    737      11.8647      0.00000
    738      11.8734      0.00000
    739      11.9085      0.00000
    740      11.9247      0.00000
    741      11.9318      0.00000
    742      11.9492      0.00000
    743      11.9613      0.00000
    744      11.9652      0.00000
    745      11.9909      0.00000
    746      12.0011      0.00000
    747      12.0110      0.00000
    748      12.0192      0.00000
    749      12.0303      0.00000
    750      12.0390      0.00000
    751      12.0537      0.00000
    752      12.0769      0.00000
    753      12.0870      0.00000
    754      12.0954      0.00000
    755      12.1219      0.00000
    756      12.1341      0.00000
    757      12.1516      0.00000
    758      12.1577      0.00000
    759      12.1675      0.00000
    760      12.2036      0.00000
    761      12.2064      0.00000
    762      12.2206      0.00000
    763      12.2318      0.00000
    764      12.2385      0.00000
    765      12.2474      0.00000
    766      12.2697      0.00000
    767      12.2814      0.00000
    768      12.3522      0.00000
 Fermi energy:        -1.2493803561

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7812      1.00000
      2     -23.7482      1.00000
      3     -23.7188      1.00000
      4     -23.6903      1.00000
      5     -23.5871      1.00000
      6     -23.5828      1.00000
      7     -23.5550      1.00000
      8     -23.5460      1.00000
      9     -23.4151      1.00000
     10     -23.3834      1.00000
     11     -23.3422      1.00000
     12     -23.2838      1.00000
     13     -23.2647      1.00000
     14     -23.2504      1.00000
     15     -23.2422      1.00000
     16     -23.2210      1.00000
     17     -23.0402      1.00000
     18     -23.0214      1.00000
     19     -23.0060      1.00000
     20     -22.9990      1.00000
     21     -22.9923      1.00000
     22     -22.9785      1.00000
     23     -22.9599      1.00000
     24     -22.9540      1.00000
     25     -22.9492      1.00000
     26     -22.9418      1.00000
     27     -22.9274      1.00000
     28     -22.9211      1.00000
     29     -22.6371      1.00000
     30     -22.6151      1.00000
     31     -22.5776      1.00000
     32     -22.5432      1.00000
     33     -22.4313      1.00000
     34     -22.3832      1.00000
     35     -22.3601      1.00000
     36     -22.3416      1.00000
     37     -22.3330      1.00000
     38     -22.3326      1.00000
     39     -22.3118      1.00000
     40     -22.3085      1.00000
     41     -22.2998      1.00000
     42     -22.2870      1.00000
     43     -22.2743      1.00000
     44     -22.2517      1.00000
     45     -21.9654      1.00000
     46     -21.9457      1.00000
     47     -21.9122      1.00000
     48     -21.8626      1.00000
     49     -21.8608      1.00000
     50     -21.8495      1.00000
     51     -21.8376      1.00000
     52     -21.8210      1.00000
     53     -21.8188      1.00000
     54     -21.8167      1.00000
     55     -21.8134      1.00000
     56     -21.8085      1.00000
     57     -21.7995      1.00000
     58     -21.7966      1.00000
     59     -21.7898      1.00000
     60     -21.7865      1.00000
     61     -21.7771      1.00000
     62     -21.7580      1.00000
     63     -21.7483      1.00000
     64     -21.7438      1.00000
     65     -21.7373      1.00000
     66     -21.7349      1.00000
     67     -21.6074      1.00000
     68     -21.5736      1.00000
     69     -21.5382      1.00000
     70     -21.4888      1.00000
     71     -21.4679      1.00000
     72     -21.4452      1.00000
     73     -21.4242      1.00000
     74     -21.4125      1.00000
     75     -21.3812      1.00000
     76     -21.3704      1.00000
     77     -21.3648      1.00000
     78     -21.3241      1.00000
     79     -21.3231      1.00000
     80     -21.2876      1.00000
     81     -21.2845      1.00000
     82     -21.2733      1.00000
     83     -21.2467      1.00000
     84     -21.2235      1.00000
     85     -21.1651      1.00000
     86     -21.1623      1.00000
     87     -21.1412      1.00000
     88     -21.1230      1.00000
     89     -21.0966      1.00000
     90     -21.0774      1.00000
     91     -21.0675      1.00000
     92     -21.0625      1.00000
     93     -21.0448      1.00000
     94     -21.0424      1.00000
     95     -21.0102      1.00000
     96     -21.0007      1.00000
     97     -20.9964      1.00000
     98     -20.9816      1.00000
     99     -20.9751      1.00000
    100     -20.9724      1.00000
    101     -20.9699      1.00000
    102     -20.9605      1.00000
    103     -20.9529      1.00000
    104     -20.9446      1.00000
    105     -20.9160      1.00000
    106     -20.9150      1.00000
    107     -20.9131      1.00000
    108     -20.8973      1.00000
    109     -20.8933      1.00000
    110     -20.8831      1.00000
    111     -20.8781      1.00000
    112     -20.8719      1.00000
    113     -20.8699      1.00000
    114     -20.8339      1.00000
    115     -20.8300      1.00000
    116     -20.8214      1.00000
    117     -20.7322      1.00000
    118     -20.7268      1.00000
    119     -20.6953      1.00000
    120     -20.6849      1.00000
    121     -20.6549      1.00000
    122     -20.6488      1.00000
    123     -20.5438      1.00000
    124     -20.5419      1.00000
    125     -20.5206      1.00000
    126     -20.5136      1.00000
    127     -20.4827      1.00000
    128     -20.4746      1.00000
    129     -13.5589      1.00000
    130     -13.5538      1.00000
    131     -13.5488      1.00000
    132     -13.5414      1.00000
    133     -13.5316      1.00000
    134     -13.5304      1.00000
    135     -13.5227      1.00000
    136     -13.5178      1.00000
    137     -13.5122      1.00000
    138     -13.5004      1.00000
    139     -13.4979      1.00000
    140     -13.4910      1.00000
    141     -13.4858      1.00000
    142     -13.4837      1.00000
    143     -13.4764      1.00000
    144     -13.4752      1.00000
    145     -13.4632      1.00000
    146     -13.4575      1.00000
    147     -13.4551      1.00000
    148     -13.4535      1.00000
    149     -13.4487      1.00000
    150     -13.4480      1.00000
    151     -13.4349      1.00000
    152     -13.4290      1.00000
    153     -13.4250      1.00000
    154     -13.4243      1.00000
    155     -13.4186      1.00000
    156     -13.4169      1.00000
    157     -13.4079      1.00000
    158     -13.4068      1.00000
    159     -13.3947      1.00000
    160     -13.3939      1.00000
    161     -13.3901      1.00000
    162     -13.3849      1.00000
    163     -13.3840      1.00000
    164     -13.3791      1.00000
    165     -13.3754      1.00000
    166     -13.3734      1.00000
    167     -13.3710      1.00000
    168     -13.3703      1.00000
    169     -13.3556      1.00000
    170     -13.3525      1.00000
    171     -13.3497      1.00000
    172     -13.3371      1.00000
    173     -13.3336      1.00000
    174     -13.3197      1.00000
    175     -13.3040      1.00000
    176     -13.3000      1.00000
    177     -11.5690      1.00000
    178     -11.4567      1.00000
    179     -11.3792      1.00000
    180     -11.3417      1.00000
    181     -10.9573      1.00000
    182     -10.9410      1.00000
    183     -10.8288      1.00000
    184     -10.8168      1.00000
    185     -10.8094      1.00000
    186     -10.7718      1.00000
    187     -10.7128      1.00000
    188     -10.6987      1.00000
    189     -10.6564      1.00000
    190     -10.5913      1.00000
    191     -10.5493      1.00000
    192     -10.4918      1.00000
    193     -10.1667      1.00000
    194     -10.1221      1.00000
    195     -10.0955      1.00000
    196     -10.0560      1.00000
    197     -10.0335      1.00000
    198      -9.9951      1.00000
    199      -9.9509      1.00000
    200      -9.9070      1.00000
    201      -9.8361      1.00000
    202      -9.8136      1.00000
    203      -9.7732      1.00000
    204      -9.7672      1.00000
    205      -9.2571      1.00000
    206      -9.0578      1.00000
    207      -8.9882      1.00000
    208      -8.9582      1.00000
    209      -8.9160      1.00000
    210      -8.8863      1.00000
    211      -8.8287      1.00000
    212      -8.8224      1.00000
    213      -8.7955      1.00000
    214      -8.7825      1.00000
    215      -8.7640      1.00000
    216      -8.6654      1.00000
    217      -8.6169      1.00000
    218      -8.4769      1.00000
    219      -8.4172      1.00000
    220      -8.3728      1.00000
    221      -8.2189      1.00000
    222      -8.1883      1.00000
    223      -8.1322      1.00000
    224      -8.0772      1.00000
    225      -8.0377      1.00000
    226      -8.0076      1.00000
    227      -7.9867      1.00000
    228      -7.9690      1.00000
    229      -7.9630      1.00000
    230      -7.9120      1.00000
    231      -7.9034      1.00000
    232      -7.8876      1.00000
    233      -7.8591      1.00000
    234      -7.8388      1.00000
    235      -7.8212      1.00000
    236      -7.8099      1.00000
    237      -7.7853      1.00000
    238      -7.7759      1.00000
    239      -7.7207      1.00000
    240      -7.7127      1.00000
    241      -7.6926      1.00000
    242      -7.6853      1.00000
    243      -7.6322      1.00000
    244      -7.5884      1.00000
    245      -7.5580      1.00000
    246      -7.5480      1.00000
    247      -7.5262      1.00000
    248      -7.4983      1.00000
    249      -7.4733      1.00000
    250      -7.4564      1.00000
    251      -7.4042      1.00000
    252      -7.3983      1.00000
    253      -7.3611      1.00000
    254      -7.3526      1.00000
    255      -7.3224      1.00000
    256      -7.2664      1.00000
    257      -7.1191      1.00000
    258      -7.0002      1.00000
    259      -6.8721      1.00000
    260      -6.8449      1.00000
    261      -6.8022      1.00000
    262      -6.7889      1.00000
    263      -6.7789      1.00000
    264      -6.7673      1.00000
    265      -6.7572      1.00000
    266      -6.7395      1.00000
    267      -6.7198      1.00000
    268      -6.6966      1.00000
    269      -6.6789      1.00000
    270      -6.6620      1.00000
    271      -6.6511      1.00000
    272      -6.6219      1.00000
    273      -6.5915      1.00000
    274      -6.5798      1.00000
    275      -6.5516      1.00000
    276      -6.5442      1.00000
    277      -6.5425      1.00000
    278      -6.5034      1.00000
    279      -6.4876      1.00000
    280      -6.4682      1.00000
    281      -6.4436      1.00000
    282      -6.4213      1.00000
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    286      -6.3644      1.00000
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    289      -6.2780      1.00000
    290      -6.2492      1.00000
    291      -6.2307      1.00000
    292      -6.2185      1.00000
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    294      -6.1652      1.00000
    295      -6.1485      1.00000
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    299      -6.0692      1.00000
    300      -6.0565      1.00000
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    304      -5.9811      1.00000
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    315      -5.5118      1.00000
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    317      -5.4499      1.00000
    318      -5.4096      1.00000
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    532      -2.3908      1.00000
    533      -2.3870      1.00000
    534      -2.3741      1.00000
    535      -2.3218      1.00000
    536      -2.3110      1.00000
    537      -2.3028      1.00000
    538      -2.2908      1.00000
    539      -2.2742      1.00000
    540      -2.2365      1.00000
    541      -2.2202      1.00000
    542      -2.2003      1.00000
    543      -2.1838      1.00000
    544      -2.1530      1.00000
    545      -2.1068      1.00000
    546      -2.0867      1.00000
    547      -2.0794      1.00000
    548      -1.9969      1.00000
    549      -1.9853      1.00000
    550      -1.9312      1.00000
    551      -1.9217      1.00000
    552      -1.9009      1.00000
    553      -1.8918      1.00000
    554      -1.8854      1.00000
    555      -1.8748      1.00000
    556      -1.8500      1.00000
    557      -1.8322      1.00000
    558      -1.7808      1.00000
    559      -1.7658      1.00000
    560      -1.2494      0.50000
    561       3.9894      0.00000
    562       4.0442      0.00000
    563       4.4529      0.00000
    564       4.4914      0.00000
    565       4.6231      0.00000
    566       5.8324      0.00000
    567       7.0605      0.00000
    568       7.1420      0.00000
    569       7.1597      0.00000
    570       7.1850      0.00000
    571       7.2154      0.00000
    572       7.2542      0.00000
    573       7.3147      0.00000
    574       7.3932      0.00000
    575       7.4242      0.00000
    576       7.5375      0.00000
    577       7.5560      0.00000
    578       7.5692      0.00000
    579       7.9471      0.00000
    580       8.2902      0.00000
    581       8.3474      0.00000
    582       8.3921      0.00000
    583       8.3999      0.00000
    584       8.4242      0.00000
    585       8.4443      0.00000
    586       8.4654      0.00000
    587       8.5636      0.00000
    588       8.5747      0.00000
    589       8.6040      0.00000
    590       8.6528      0.00000
    591       8.7020      0.00000
    592       8.7854      0.00000
    593       8.8461      0.00000
    594       8.8678      0.00000
    595       8.8830      0.00000
    596       8.9863      0.00000
    597       9.0102      0.00000
    598       9.0825      0.00000
    599       9.1170      0.00000
    600       9.1257      0.00000
    601       9.1722      0.00000
    602       9.2044      0.00000
    603       9.2374      0.00000
    604       9.2477      0.00000
    605       9.2691      0.00000
    606       9.2720      0.00000
    607       9.2894      0.00000
    608       9.2956      0.00000
    609       9.3322      0.00000
    610       9.3639      0.00000
    611       9.3738      0.00000
    612       9.4004      0.00000
    613       9.4108      0.00000
    614       9.4168      0.00000
    615       9.4177      0.00000
    616       9.4380      0.00000
    617       9.4747      0.00000
    618       9.5001      0.00000
    619       9.5063      0.00000
    620       9.5443      0.00000
    621       9.5849      0.00000
    622       9.6045      0.00000
    623       9.6196      0.00000
    624       9.6409      0.00000
    625       9.6644      0.00000
    626       9.6838      0.00000
    627       9.7021      0.00000
    628       9.7297      0.00000
    629       9.7412      0.00000
    630       9.7597      0.00000
    631       9.7785      0.00000
    632       9.7868      0.00000
    633       9.8018      0.00000
    634       9.8079      0.00000
    635       9.8162      0.00000
    636       9.8228      0.00000
    637       9.8365      0.00000
    638       9.8530      0.00000
    639       9.8717      0.00000
    640       9.8968      0.00000
    641       9.9325      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9824      0.00000
    645       9.9938      0.00000
    646      10.0653      0.00000
    647      10.0951      0.00000
    648      10.1045      0.00000
    649      10.1299      0.00000
    650      10.1338      0.00000
    651      10.1830      0.00000
    652      10.2012      0.00000
    653      10.2169      0.00000
    654      10.2399      0.00000
    655      10.2635      0.00000
    656      10.2666      0.00000
    657      10.3189      0.00000
    658      10.3241      0.00000
    659      10.3309      0.00000
    660      10.3383      0.00000
    661      10.3631      0.00000
    662      10.3657      0.00000
    663      10.3878      0.00000
    664      10.3980      0.00000
    665      10.4218      0.00000
    666      10.4328      0.00000
    667      10.5057      0.00000
    668      10.5242      0.00000
    669      10.5405      0.00000
    670      10.5600      0.00000
    671      10.5650      0.00000
    672      10.5706      0.00000
    673      10.5768      0.00000
    674      10.5987      0.00000
    675      10.6136      0.00000
    676      10.6180      0.00000
    677      10.6560      0.00000
    678      10.6766      0.00000
    679      10.6877      0.00000
    680      10.7038      0.00000
    681      10.7131      0.00000
    682      10.7190      0.00000
    683      10.7565      0.00000
    684      10.7693      0.00000
    685      10.8146      0.00000
    686      10.8718      0.00000
    687      10.8951      0.00000
    688      10.8958      0.00000
    689      10.9189      0.00000
    690      10.9430      0.00000
    691      10.9478      0.00000
    692      10.9637      0.00000
    693      10.9706      0.00000
    694      11.0068      0.00000
    695      11.0173      0.00000
    696      11.0317      0.00000
    697      11.0391      0.00000
    698      11.0527      0.00000
    699      11.1303      0.00000
    700      11.1793      0.00000
    701      11.1820      0.00000
    702      11.1991      0.00000
    703      11.2147      0.00000
    704      11.2257      0.00000
    705      11.2400      0.00000
    706      11.2739      0.00000
    707      11.2764      0.00000
    708      11.3137      0.00000
    709      11.3514      0.00000
    710      11.3831      0.00000
    711      11.4062      0.00000
    712      11.4180      0.00000
    713      11.4286      0.00000
    714      11.4302      0.00000
    715      11.4742      0.00000
    716      11.4884      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5401      0.00000
    721      11.5536      0.00000
    722      11.6020      0.00000
    723      11.6074      0.00000
    724      11.6358      0.00000
    725      11.6526      0.00000
    726      11.6587      0.00000
    727      11.6786      0.00000
    728      11.6946      0.00000
    729      11.7546      0.00000
    730      11.7573      0.00000
    731      11.8078      0.00000
    732      11.8197      0.00000
    733      11.8446      0.00000
    734      11.8570      0.00000
    735      11.8598      0.00000
    736      11.8616      0.00000
    737      11.8715      0.00000
    738      11.8775      0.00000
    739      11.9172      0.00000
    740      11.9317      0.00000
    741      11.9419      0.00000
    742      11.9579      0.00000
    743      11.9660      0.00000
    744      11.9727      0.00000
    745      12.0023      0.00000
    746      12.0054      0.00000
    747      12.0205      0.00000
    748      12.0274      0.00000
    749      12.0377      0.00000
    750      12.0430      0.00000
    751      12.0626      0.00000
    752      12.0836      0.00000
    753      12.0932      0.00000
    754      12.0986      0.00000
    755      12.1299      0.00000
    756      12.1399      0.00000
    757      12.1569      0.00000
    758      12.1635      0.00000
    759      12.1739      0.00000
    760      12.2116      0.00000
    761      12.2220      0.00000
    762      12.2259      0.00000
    763      12.2374      0.00000
    764      12.2420      0.00000
    765      12.2698      0.00000
    766      12.2769      0.00000
    767      12.3053      0.00000
    768      12.3634      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.416  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.051  -0.147  -0.769  -0.057   0.135  -0.030   0.001   0.012  -0.009   0.029  -0.005   0.008
  0.051   2.582  -0.011  -0.057  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.790   0.063  -0.122   0.034   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.606   0.007   0.063   0.641  -0.003   0.080   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.018   0.004   0.010   0.018  -0.008
 -0.030  -0.072   0.043   0.034   0.080  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.010  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.008  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.034   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.558   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.523   6.281 873.622



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.2177: real time    157.1181
    FORNL :  cpu time      0.6607: real time      0.6637
    STRESS:  cpu time      2.0944: real time      2.1049
    FORCOR:  cpu time      0.2122: real time      0.2132
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.79849-13341.19637-14527.32028   331.48291  -222.89168   894.85528
  Hartree  8697.52659  9745.58224  8670.48231   208.05535  -170.29317   710.63107
  E(xc)   -3261.09614 -3257.02265 -3259.95723    -0.99697    -0.05694     0.28550
  Local  -10023.10763-12224.41576 -9963.02546  -534.79787   397.79437 -1601.85183
  n-local  -530.30725  -581.85740  -550.34882    13.07198     0.03733    -3.26677
  augment   651.95680   657.58990   653.55795    -3.82231     0.21700    -0.83903
  Kinetic 19621.59552 19629.93046 19621.18421   -10.57139     7.46052    -1.50431
  Fock    -3082.96745 -3078.52233 -3082.25459     0.35131    -1.32424     0.93069
  -------------------------------------------------------------------------------------
  Total     -48.97767   -52.69151   -40.46155     2.77301    10.94320    -0.75941
  in kB     -25.89159   -27.85488   -21.38962     1.46593     5.78502    -0.40145
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.982E+01 0.311E+02   -.388E+01 0.101E+02 -.306E+02   0.280E+00 -.217E+00 -.436E+00
   0.218E+01 -.584E+01 0.206E+02   -.254E+01 0.559E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.550E+00 0.730E+01 0.278E+02   -.497E+00 -.808E+01 -.274E+02   -.275E-01 0.569E+00 -.278E+00
   -.352E+01 -.111E+02 0.313E+02   0.304E+01 0.107E+02 -.307E+02   0.341E+00 0.328E+00 -.399E+00
   0.419E+01 -.692E+01 0.316E+02   -.447E+01 0.670E+01 -.310E+02   0.207E+00 0.165E+00 -.455E+00
   0.539E+01 0.369E+01 0.235E+02   -.569E+01 -.364E+01 -.230E+02   0.222E+00 -.307E-01 -.390E+00
   0.119E+01 -.587E+01 0.288E+02   -.169E+01 0.548E+01 -.282E+02   0.365E+00 0.284E+00 -.388E+00
   0.184E+02 -.170E+02 0.265E+02   -.182E+02 0.162E+02 -.260E+02   -.107E+00 0.576E+00 -.346E+00
   0.190E+00 0.182E+01 -.188E+02   0.503E-01 -.150E+01 0.185E+02   -.178E+00 -.236E+00 0.255E+00
   -.997E+00 0.884E+01 -.274E+02   0.126E+01 -.852E+01 0.269E+02   -.193E+00 -.233E+00 0.338E+00
   -.283E+01 0.665E+01 -.286E+02   0.313E+01 -.660E+01 0.279E+02   -.220E+00 -.362E-01 0.510E+00
   -.366E+01 0.465E+01 -.258E+02   0.398E+01 -.440E+01 0.252E+02   -.234E+00 -.184E+00 0.406E+00
   -.682E+01 0.268E+01 -.224E+02   0.720E+01 -.233E+01 0.219E+02   -.277E+00 -.262E+00 0.344E+00
   -.149E+02 0.157E+02 -.479E+02   0.151E+02 -.152E+02 0.475E+02   -.165E+00 -.329E+00 0.268E+00
   -.418E+01 0.733E+01 -.265E+02   0.453E+01 -.707E+01 0.260E+02   -.253E+00 -.190E+00 0.412E+00
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   0.801E+01 0.144E+02 -.140E+03   -.136E+02 -.156E+02 0.165E+03   0.451E+01 0.959E+00 -.203E+02
   0.104E+02 0.119E+02 -.151E+03   -.159E+02 -.129E+02 0.175E+03   0.450E+01 0.805E+00 -.199E+02
   0.852E+01 0.801E+01 -.146E+03   -.129E+02 -.809E+01 0.170E+03   0.356E+01 0.597E-01 -.199E+02
   0.833E+01 0.688E+01 -.148E+03   -.129E+02 -.732E+01 0.174E+03   0.370E+01 0.359E+00 -.204E+02
   0.128E+02 0.974E+01 -.144E+03   -.177E+02 -.107E+02 0.169E+03   0.402E+01 0.746E+00 -.200E+02
   0.148E+02 0.105E+02 -.150E+03   -.202E+02 -.115E+02 0.175E+03   0.436E+01 0.802E+00 -.202E+02
   0.104E+01 -.150E+02 0.150E+03   0.425E+01 0.161E+02 -.175E+03   -.429E+01 -.910E+00 0.202E+02
   -.880E+01 -.867E+01 0.145E+03   0.137E+02 0.997E+01 -.170E+03   -.398E+01 -.104E+01 0.202E+02
   -.117E+02 -.423E+01 0.148E+03   0.171E+02 0.447E+01 -.173E+03   -.436E+01 -.182E+00 0.203E+02
   -.141E+02 -.811E+01 0.150E+03   0.197E+02 0.852E+01 -.175E+03   -.449E+01 -.327E+00 0.203E+02
   -.255E+02 -.197E+02 0.152E+03   0.297E+02 0.211E+02 -.177E+03   -.337E+01 -.112E+01 0.203E+02
   -.134E+02 -.714E+01 0.144E+03   0.187E+02 0.845E+01 -.169E+03   -.430E+01 -.105E+01 0.202E+02
   -.129E+02 -.651E+01 0.147E+03   0.179E+02 0.691E+01 -.172E+03   -.405E+01 -.314E+00 0.202E+02
   -.131E+02 -.116E+02 0.146E+03   0.183E+02 0.116E+02 -.172E+03   -.421E+01 -.239E-01 0.203E+02
   -.103E+03 0.384E+02 -.573E+01   0.123E+03 -.448E+02 0.925E+01   -.161E+02 0.522E+01 -.283E+01
   -.106E+03 0.407E+02 -.890E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.282E+01
   -.673E+02 0.126E+03 0.440E+02   0.882E+02 -.134E+03 -.413E+02   -.170E+02 0.623E+01 -.222E+01
   -.109E+03 0.419E+02 -.517E+01   0.129E+03 -.488E+02 0.875E+01   -.162E+02 0.561E+01 -.289E+01
   -.109E+03 0.413E+02 -.432E+01   0.129E+03 -.478E+02 0.772E+01   -.163E+02 0.527E+01 -.274E+01
   -.107E+03 0.425E+02 -.900E+01   0.127E+03 -.491E+02 0.124E+02   -.163E+02 0.536E+01 -.276E+01
   -.111E+03 0.444E+02 -.469E+01   0.131E+03 -.513E+02 0.813E+01   -.167E+02 0.559E+01 -.277E+01
   -.109E+03 0.446E+02 -.633E+01   0.129E+03 -.505E+02 0.956E+01   -.162E+02 0.480E+01 -.259E+01
   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.527E+02 -.246E+02   0.170E+02 -.472E+01 0.245E+01
   0.110E+03 -.356E+02 0.451E+01   -.130E+03 0.418E+02 -.813E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.394E+02 0.713E+01   -.128E+03 0.460E+02 -.104E+02   0.163E+02 -.539E+01 0.266E+01
   0.108E+03 -.430E+02 0.606E+01   -.128E+03 0.494E+02 -.960E+01   0.163E+02 -.517E+01 0.286E+01
   0.105E+03 -.446E+02 0.931E+01   -.125E+03 0.513E+02 -.128E+02   0.163E+02 -.547E+01 0.282E+01
   0.105E+03 -.392E+02 0.109E+01   -.125E+03 0.465E+02 -.430E+01   0.161E+02 -.597E+01 0.259E+01
   0.106E+03 -.411E+02 0.596E+01   -.127E+03 0.477E+02 -.930E+01   0.163E+02 -.534E+01 0.270E+01
   0.104E+03 -.465E+02 0.432E+01   -.124E+03 0.530E+02 -.787E+01   0.161E+02 -.535E+01 0.286E+01
   -.680E+02 -.564E+02 0.744E+02   0.821E+02 0.625E+02 -.881E+02   -.114E+02 -.499E+01 0.111E+02
   -.722E+02 -.474E+02 0.732E+02   0.860E+02 0.537E+02 -.866E+02   -.112E+02 -.517E+01 0.109E+02
   -.728E+02 -.357E+02 0.721E+02   0.868E+02 0.429E+02 -.859E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.779E+02   0.872E+02 0.555E+02 -.913E+02   -.109E+02 -.570E+01 0.109E+02
   -.764E+02 -.523E+02 0.739E+02   0.900E+02 0.587E+02 -.870E+02   -.111E+02 -.516E+01 0.106E+02
   -.759E+02 -.452E+02 0.740E+02   0.899E+02 0.517E+02 -.877E+02   -.113E+02 -.523E+01 0.111E+02
   -.734E+02 -.447E+02 0.717E+02   0.872E+02 0.514E+02 -.849E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.513E+02 0.779E+02   0.882E+02 0.586E+02 -.912E+02   -.114E+02 -.590E+01 0.108E+02
   0.782E+02 0.456E+02 -.725E+02   -.923E+02 -.523E+02 0.861E+02   0.115E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.562E+01 -.987E+01
   0.735E+02 0.510E+02 -.730E+02   -.874E+02 -.577E+02 0.865E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.559E+02 0.875E+02   0.112E+02 0.552E+01 -.108E+02
   0.721E+02 0.462E+02 -.751E+02   -.858E+02 -.532E+02 0.887E+02   0.110E+02 0.564E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.540E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.743E+02 0.454E+02 -.772E+02   -.881E+02 -.520E+02 0.908E+02   0.112E+02 0.532E+01 -.110E+02
   -.306E+02 -.205E+02 -.151E+02   0.309E+02 0.198E+02 0.158E+02   -.118E+00 0.701E+00 -.327E+00
 -----------------------------------------------------------------------------------------------
   0.162E+00 -.173E+01 0.153E+01   0.146E-12 0.206E-12 0.195E-12   0.374E+00 0.102E+01 -.106E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60153      2.72615      4.97538         0.002685      0.014771     -0.007119
      1.60864     -1.00061     11.88506        -0.002442     -0.000837      0.002212
      1.85921     10.11177      4.95436         0.012682     -0.006343      0.001205
     -0.22598      6.48414     11.87411        -0.012918     -0.006382      0.000756
     10.92753      2.64910      4.98974         0.000685     -0.000272      0.001691
      8.95130     -0.96255     11.85112         0.003236      0.009997     -0.005966
      9.09915     10.12791      4.99094        -0.008449     -0.005347      0.002025
      7.20657      6.46200     11.84159         0.016253     -0.008812      0.002697
     -0.06688      1.22742      1.92082        -0.003077     -0.004081      0.007040
     -2.03759     -2.43390      8.79697         0.000160      0.001564     -0.000077
     -1.86933      8.70506      1.87722         0.000803     -0.002751      0.001359
     -3.84761      5.08526      8.77700         0.002264     -0.000353     -0.004332
      7.27337      1.22762      1.91991         0.002607      0.000491      0.001682
      5.29612     -2.40721      8.82041         0.001047      0.000782      0.005087
      5.46993      8.73357      1.89130         0.000952     -0.000650     -0.001751
      3.48309      5.02128      8.76716         0.002473     -0.011613      0.002619
      1.85170     -5.25393     12.34341        -0.003725     -0.001680      0.002775
      2.03419      5.95032      5.47039         0.000201      0.001034     -0.000273
      0.05586      2.29422     12.33846         0.000013     -0.000297     -0.000984
     11.18742     -1.59409      5.45763         0.000061      0.001260     -0.000768
      9.20401     -5.19863     12.34810        -0.001077      0.001184     -0.000490
      9.36273      5.93580      5.46125         0.000897      0.000036      0.000398
      7.38029      2.28267     12.34187        -0.001100      0.000801     -0.000644
     -0.29719      5.45077      1.41702         0.000605     -0.001723     -0.002318
     -2.27924      1.81239      8.29922         0.001554     -0.001588      0.000155
     -2.12655     12.95718      1.38681        -0.002604     -0.002352     -0.002385
     -4.09182      9.30119      8.30026         0.000162      0.001163     -0.000076
      7.02078      5.44422      1.42764         0.000620      0.000447      0.000826
      5.04338      1.78372      8.30195         0.001137     -0.001513     -0.003344
      5.22508     12.96472      1.41866        -0.001281      0.000365     -0.000559
      3.23966      9.36144      8.26753         0.001837      0.004696      0.000485
      3.82981      5.40058      1.17209        -0.003193     -0.002713      0.003435
      1.84190      1.76389      8.06159        -0.000452      0.000045     -0.000442
      2.02966     12.89965      1.17069         0.000108     -0.001416     -0.000090
      0.03131      9.28735      8.04025         0.001240      0.000854      0.005664
     11.15936      5.39683      1.16931         0.001280      0.000199     -0.000395
      9.18571      1.74764      8.06226         0.002665      0.001674     -0.000360
      9.34487     12.91579      1.16262        -0.003809      0.001043     -0.002206
      7.36825      9.24443      8.05971        -0.000259     -0.000059      0.000561
     -0.28735     -1.50774      5.71796        -0.005353      0.007012      0.002541
     -2.26870     -5.17009     12.56615         0.000556     -0.001455     -0.000548
     -2.09476      5.98970      5.70393         0.002401      0.002714     -0.000681
     -4.07444      2.33696     12.58283         0.000206     -0.002256     -0.000448
      7.11600     -1.53046      5.71502         0.002203      0.000580      0.002159
      5.03131     -5.17079     12.60307        -0.003866      0.000838      0.003266
      5.22869      5.98504      5.71261         0.000364     -0.000112     -0.000820
      3.24884      2.34001     12.58210        -0.000776      0.001477     -0.001910
      3.77122      2.42930      1.05747         0.000078     -0.005099      0.004355
      1.74554     -1.22325      8.03005        -0.005379     -0.002017      0.000578
      1.97544      9.92504      1.07337         0.000052     -0.000852     -0.001203
     -0.01685      6.29901      7.95659         0.001393     -0.000462      0.000471
     11.09628      2.40105      1.08227        -0.001578     -0.000127      0.001339
      9.17063     -1.23076      7.96654         0.003682      0.003398     -0.000609
      9.30247      9.92697      1.07426        -0.002871     -0.001487     -0.000580
      7.31468      6.26836      7.95577         0.000980     -0.000303      0.000218
     -0.23103      1.46997      5.80855        -0.005564     -0.001003      0.007250
     -2.22315     -2.18879     12.67815         0.001971     -0.002472     -0.001100
     -2.04908      8.96822      5.80507         0.001755      0.004782      0.001819
     -4.02369      5.31403     12.67750         0.008008     -0.001519     -0.008963
      7.09049      1.45130      5.81506         0.003557     -0.000838     -0.002483
      5.09879     -2.19336     12.69119        -0.000393      0.001162     -0.000090
      5.29470      8.96887      5.79820        -0.005487      0.000490      0.003936
      3.29176      5.31736     12.68249        -0.002601     -0.001357     -0.000242
      3.62053     -0.19569      2.67177        -0.001997     -0.002558      0.002733
      1.63184     -3.85308      9.63633         0.001509      0.004712      0.005724
      1.83278      7.31813      2.74322         0.000961     -0.001385     -0.000106
     -0.15121      3.69236      9.62347         0.001507      0.000088     -0.001405
     10.95631     -0.20598      2.74588         0.002882      0.002263      0.005045
      8.98334     -3.84180      9.60583         0.002560      0.003903     -0.001438
      9.15711      7.31528      2.74319        -0.005346     -0.003520     -0.009112
      7.17393      3.65759      9.62487         0.003058      0.003716     -0.001824
     -0.09171      4.07477      4.13636        -0.000320      0.001901      0.000878
     -2.07522      0.42304     11.01229         0.001448     -0.002684     -0.003483
     -1.95466     11.56620      4.10659        -0.004752      0.001730     -0.006755
     -3.87932      7.92456     11.01249         0.000886     -0.001962     -0.000515
      7.22705      4.06259      4.14473         0.001177     -0.000247     -0.001054
      5.24724      0.41373     11.02093        -0.001229      0.001210     -0.001664
      5.48121     11.57352      4.12502        -0.002456      0.000238     -0.000632
      3.40127      7.93223     11.02901        -0.002669      0.002775      0.001627
     -1.79943     -1.97683      5.84185         0.000649     -0.000239     -0.003198
     -3.79751     -5.62042     12.70063        -0.000905      0.001741     -0.002168
     -3.61987      5.54678      5.84191         0.001947      0.002360     -0.001663
     -5.60133      1.89623     12.71947        -0.001707     -0.000767     -0.001129
      5.59876     -2.02224      5.87422        -0.000203      0.001967      0.002280
      3.51731     -5.63775     12.73396        -0.002525      0.003652      0.005106
      3.69996      5.54750      5.85395         0.000215     -0.000382     -0.001010
      1.72292      1.90021     12.71927         0.001358      0.001212     -0.001359
      5.35597      5.84005      1.03705        -0.000662     -0.002797      0.003281
      3.37542      2.17838      7.92468         0.001885      0.000099     -0.001735
      3.55310     13.34678      1.04555        -0.002496      0.000370      0.000170
      1.56749      9.70938      7.91201         0.001024      0.002877      0.004412
     12.68518      5.84023      1.03327         0.001521      0.001952     -0.000656
     10.70522      2.20725      7.91217         0.000996     -0.000175     -0.000295
     10.86818     13.36604      1.01024        -0.000878     -0.001532     -0.005611
      8.89146      9.69151      7.92574         0.000291     -0.000687     -0.001759
      3.88757      1.36608      2.28742        -0.006729     -0.003233      0.003251
      1.83555     -2.26280      9.26483        -0.003039     -0.002764      0.004361
      2.10024      8.88311      2.31310         0.002079     -0.002135     -0.002079
      0.10253      5.26437      9.20444         0.001104     -0.002652     -0.001802
     11.22380      1.36190      2.31939         0.000598      0.001564     -0.001546
      9.28273     -2.28353      9.20133         0.005331      0.003987      0.001681
      9.42001      8.88230      2.31292         0.001294      0.001306     -0.002994
      7.44066      5.22155      9.19155         0.000436     -0.000509     -0.000263
     -0.34760      2.50762      4.56544        -0.001514      0.003751     -0.000257
     -2.34133     -1.14308     11.44189         0.002452     -0.002858      0.000328
     -2.18777     10.01635      4.56026         0.002742      0.003169      0.003760
     -4.15971      6.36401     11.44683         0.001106     -0.004402     -0.000555
      6.96552      2.49606      4.57770         0.001876      0.000095     -0.000707
      4.97390     -1.15034     11.45300        -0.000054      0.002148      0.000085
      5.18782     10.01442      4.55997        -0.000728     -0.000791     -0.001109
      3.17905      6.37491     11.43809        -0.005840      0.000872     -0.000408
      5.03423      2.33344      0.10878        -0.005575     -0.007672      0.004926
      3.05177     -1.34040      7.11628         0.001035     -0.008375     -0.001242
      3.23495      9.86122      0.11161        -0.001184      0.000551     -0.001113
      1.25132      6.22383      7.00361         0.001538     -0.000379     -0.000340
     12.34612      2.28666      0.09982        -0.000510     -0.001795     -0.003150
     10.41863     -1.32751      6.99590         0.000431      0.004323      0.000505
     10.56422      9.84498      0.11591         0.001265      0.000505     -0.001471
      8.56983      6.20033      6.98961         0.001636      0.000538      0.000026
     -1.48895      1.54666      6.76950         0.000309      0.001048     -0.000990
     -3.48384     -2.11965     13.64060        -0.000429     -0.003982     -0.002471
     -3.30549      9.04893      6.76609         0.004896      0.003982      0.001347
     -5.28859      5.38468     13.63351        -0.005070     -0.001298      0.001319
      5.82091      1.51075      6.76641         0.001963     -0.002183     -0.002146
      3.84556     -2.12460     13.65877         0.000222      0.003119     -0.000647
      4.02631      9.06407      6.75285         0.001444     -0.000464     -0.000682
      2.02983      5.41456     13.63376        -0.002615     -0.002927     -0.001365
      4.85522     -1.08476      2.12040        -0.004612     -0.001382     -0.000313
      2.87828     -4.67384      8.97233        -0.001313     -0.001918      0.006807
      3.05862      6.44465      2.12108         0.001706     -0.002580      0.003447
      1.08694      2.83944      8.98833         0.001354     -0.002277      0.001611
     12.18312     -1.07379      2.11506         0.001096     -0.000312     -0.000977
     10.19302     -4.74734      9.00879         0.000220      0.002295     -0.000273
     10.38396      6.43906      2.11802         0.000926      0.000300     -0.000440
      8.40404      2.78149      9.01428         0.001999      0.002506      0.001762
     -1.32305      4.94270      4.75691         0.001432      0.004856     -0.003720
     -3.30719      1.28847     11.63585        -0.001209     -0.001700      0.001553
     -3.09740     12.49029      4.77151         0.004645      0.000978     -0.004061
     -5.10205      8.81341     11.62612        -0.000944     -0.002589      0.001182
      5.99433      4.93012      4.76919        -0.000464     -0.000523     -0.001424
      4.02198      1.29514     11.63468        -0.000759      0.003266     -0.003689
      4.27969     12.47546      4.75524        -0.003302     -0.002619      0.002656
      2.20765      8.81302     11.65168        -0.003975      0.000471      0.004471
      3.68773     -0.20667      4.29675        -0.003372     -0.002828      0.001312
      1.73569     -3.92548     11.22808        -0.004475     -0.000654      0.003779
      1.91972      7.27899      4.34291        -0.001058      0.001698      0.000331
     -0.06101      3.63299     11.22108         0.000097     -0.000803      0.000407
     11.04446     -0.25931      4.34232        -0.000813     -0.001197     -0.001690
      9.03397     -3.90813     11.20778         0.000869      0.001473     -0.001049
      9.24526      7.27049      4.34121         0.002258     -0.000346      0.004114
      7.25129      3.61891     11.22420        -0.001138      0.000130     -0.000338
     -0.17417      4.11578      2.53700         0.000387     -0.000178     -0.001632
     -2.15708      0.47439      9.41436        -0.000277     -0.001081      0.001074
     -2.02283     11.62968      2.51833        -0.004016     -0.001473      0.003465
     -3.95930      7.96540      9.41514        -0.001231      0.000463     -0.001809
      7.13581      4.10730      2.54641         0.002480      0.000033      0.000463
      5.16604      0.45084      9.42147         0.000795     -0.000615     -0.001608
      5.38003     11.62585      2.52881        -0.003624      0.000141      0.000510
      3.40029      8.03598      9.43065         0.003600      0.005968      0.003045
      3.66928      3.88996      1.75750        -0.000726     -0.003395      0.002138
      1.65394      0.26410      8.66916         0.001267     -0.001141     -0.004588
      1.85976     11.39792      1.76293        -0.001103     -0.001890     -0.000522
     -0.13253      7.78113      8.62753         0.002455     -0.000567      0.002027
     11.01522      3.87997      1.74367         0.003556      0.001231     -0.000083
      9.06101      0.23701      8.65268         0.000293      0.003863      0.000560
      9.19835     11.40727      1.74540        -0.001332      0.000938     -0.002504
      7.20207      7.73878      8.64840        -0.000696      0.000714     -0.000358
     -0.12212     -0.00606      5.12670        -0.000509      0.000426     -0.000652
     -2.12167     -3.66095     11.98517         0.004222     -0.000902      0.000400
     -1.93376      7.50117      5.11934         0.002880      0.003814      0.000211
     -3.90820      3.84435     11.99566        -0.000090     -0.001455     -0.000551
      7.20665     -0.02177      5.12576         0.002879      0.000604     -0.001014
      5.20137     -3.67174     12.00906        -0.002025      0.002054      0.000653
      5.38832      7.49289      5.12580         0.000127      0.000003     -0.000859
      3.40313      3.85233     11.99394        -0.001791      0.000307     -0.003332
      1.31258      4.54370      4.73270         0.001755      0.001885      0.000121
     -0.66946      0.88833     11.60534         0.001298      0.000367      0.001462
     -0.49627     11.99561      4.67885         0.003707      0.004801     -0.006737
     -2.47050      8.37442     11.61141        -0.000840     -0.001458     -0.001521
      8.63576      4.52876      4.72903         0.000804      0.001882      0.001226
      6.65744      0.87402     11.60787        -0.000220      0.000941     -0.000189
      6.89348     12.02089      4.71646        -0.003804      0.001099      0.001132
      4.83938      8.41238     11.59367        -0.004507     -0.001106      0.003377
      2.21047     -0.67590      2.12429        -0.003393     -0.004917     -0.001097
      0.23489     -4.33212      9.03767        -0.003270     -0.001129      0.001094
      0.42341      6.85608      2.15583         0.002074     -0.002483     -0.002697
     -1.55436      3.21976      9.03226         0.000071     -0.000136      0.001238
      9.54755     -0.66293      2.15263        -0.001400      0.000135     -0.001422
      7.56744     -4.28193      9.01202         0.003229      0.006203     -0.002875
      7.74725      6.85075      2.15925         0.003717      0.001909      0.001781
      5.76750      3.19303      9.03051         0.001233     -0.002610     -0.002319
      1.17124      1.76936      6.57732         0.002135      0.002311     -0.000419
     -0.82434     -1.88761     13.45138        -0.000115     -0.002416      0.004153
     -0.64743      9.31042      6.55750         0.003293      0.001934      0.002981
     -2.62970      5.63288     13.45452        -0.000949     -0.001884     -0.001677
      8.48549      1.75612      6.59032         0.000990      0.003182      0.000091
      6.50468     -1.89022     13.44978         0.000354      0.000204     -0.000461
      6.68494      9.27202      6.58173         0.000958      0.000217      0.000321
      4.68774      5.64857     13.44216        -0.004935      0.002411     -0.001759
      2.37344      2.11315      0.29156        -0.004359     -0.001720      0.001280
      0.39034     -1.53424      7.19771        -0.002358     -0.001341     -0.000306
      0.57583      9.61710      0.30542        -0.001523     -0.001460      0.000325
     -1.40807      5.97682      7.18143         0.000321      0.001861     -0.001607
      9.69781      2.09380      0.31373        -0.001872      0.001741      0.001182
      7.77594     -1.54090      7.19669         0.001489      0.001144      0.001472
      7.90300      9.62608      0.30163         0.000865      0.000743     -0.002444
      5.91110      5.96292      7.19187         0.001868     -0.000505     -0.001075
      3.85275     -1.58050      5.49175         0.001317     -0.001005      0.001592
 -----------------------------------------------------------------------------------
    total drift:                                0.026575     -0.072644     -0.003987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19261501 eV

  energy  without entropy=    -2095.16440553  energy(sigma->0) =    -2095.17851027

 d Force = 0.9742637E-04[ 0.804E-04, 0.114E-03]  d Energy = 0.9936618E-04-0.194E-05
 d Force =-0.2777057E-01[-0.279E-01,-0.277E-01]  d Ewald  =-0.2777105E-01 0.483E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9350: real time      2.9473


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.239E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5038
 eigenvalue spectrum of G is  0.1396  0.8680


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0747
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7279: real time      0.7314
    POTLOK:  cpu time      2.9300: real time      2.9412
    EDDIAG:  cpu time     83.0603: real time     83.4967
    CHARGE:  cpu time      0.2593: real time      0.2605
 writing wavefunctions
     LOOP+:  cpu time   1582.2121: real time   1598.1708


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      4.4275: real time      4.4503
    SETDIJ:  cpu time      3.1531: real time      3.1687
    TRIAL :  cpu time     92.4514: real time     92.9798
    CORREC:  cpu time     87.3705: real time     87.8524
    CHARGE:  cpu time      0.2624: real time      0.2638
    --------------------------------------------
      LOOP:  cpu time    187.6799: real time    188.7303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2521399E-02  (-0.2145438E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856351 magnetization       3.5726437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.61826950
  -exchange      EXHF   =      4799.98573709
  -V(xc)+E(xc)   XCENC  =      1967.01312940
  PAW double counting   =    318908.94823887  -318031.43704004
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.22421782
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19009311 eV

  energy without entropy =    -2095.16188363  energy(sigma->0) =    -2095.17598837
  exchange ACFDT corr.  =        -0.62304766  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2469
    SETDIJ:  cpu time      2.6948: real time      2.7056
    TRIAL :  cpu time    101.3077: real time    101.8371
    CORREC:  cpu time     86.5120: real time     86.9719
    CHARGE:  cpu time      0.2617: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    191.0226: real time    192.0375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2158012E-02  (-0.4295063E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857253 magnetization       3.5726551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.63718077
  -exchange      EXHF   =      4799.98554837
  -V(xc)+E(xc)   XCENC  =      1967.01300986
  PAW double counting   =    318908.16499159  -318030.65192706
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20902200
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19225112 eV

  energy without entropy =    -2095.16404164  energy(sigma->0) =    -2095.17814638
  exchange ACFDT corr.  =        -0.62317212  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2445: real time      0.2457
    SETDIJ:  cpu time      2.6945: real time      2.7049
    TRIAL :  cpu time     85.7131: real time     86.1682
    CORREC:  cpu time     86.4519: real time     86.9167
    CHARGE:  cpu time      0.2657: real time      0.2669
    --------------------------------------------
      LOOP:  cpu time    175.3820: real time    176.3168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4300887E-03  (-0.6652612E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857173 magnetization       3.5726568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.64728581
  -exchange      EXHF   =      4799.98601218
  -V(xc)+E(xc)   XCENC  =      1967.01322490
  PAW double counting   =    318908.52218438  -318031.01053733
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19860842
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19268121 eV

  energy without entropy =    -2095.16447173  energy(sigma->0) =    -2095.17857647
  exchange ACFDT corr.  =        -0.62318508  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2465
    SETDIJ:  cpu time      2.6976: real time      2.7079
    TRIAL :  cpu time     85.7124: real time     86.1529
    CORREC:  cpu time     94.3766: real time     94.9172
    CHARGE:  cpu time      0.2645: real time      0.2656
    --------------------------------------------
      LOOP:  cpu time    183.2974: real time    184.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6620043E-04  (-0.1587641E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857082 magnetization       3.5726784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.64501765
  -exchange      EXHF   =      4799.98632702
  -V(xc)+E(xc)   XCENC  =      1967.01331347
  PAW double counting   =    318908.73559437  -318031.22333157
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20196195
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19274741 eV

  energy without entropy =    -2095.16453793  energy(sigma->0) =    -2095.17864267
  exchange ACFDT corr.  =        -0.62320436  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2458
    SETDIJ:  cpu time      2.6959: real time      2.7057
    TRIAL :  cpu time     85.5830: real time     86.0326
    CORREC:  cpu time     86.5055: real time     86.9506
    CHARGE:  cpu time      0.2639: real time      0.2650
    --------------------------------------------
      LOOP:  cpu time    175.3047: real time    176.2144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574600E-04  (-0.4087315E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857100 magnetization       3.5726924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.64408353
  -exchange      EXHF   =      4799.98647489
  -V(xc)+E(xc)   XCENC  =      1967.01335318
  PAW double counting   =    318908.64271775  -318031.13050344
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20305090
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19276315 eV

  energy without entropy =    -2095.16455367  energy(sigma->0) =    -2095.17865841
  exchange ACFDT corr.  =        -0.62322904  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2462
    SETDIJ:  cpu time      2.6944: real time      2.7045
    TRIAL :  cpu time     91.7993: real time     92.3024
    CORREC:  cpu time     86.4915: real time     86.9468
    CHARGE:  cpu time      0.2631: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    181.5043: real time    182.4776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3983430E-05  (-0.1372939E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857072 magnetization       3.5726954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.64285587
  -exchange      EXHF   =      4799.98647373
  -V(xc)+E(xc)   XCENC  =      1967.01333970
  PAW double counting   =    318908.46150420  -318030.94947123
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20408655
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19276714 eV

  energy without entropy =    -2095.16455766  energy(sigma->0) =    -2095.17866240
  exchange ACFDT corr.  =        -0.62324647  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2460
    SETDIJ:  cpu time      2.6870: real time      2.6979
    TRIAL :  cpu time     85.5954: real time     86.0881
    CORREC:  cpu time     86.3852: real time     86.8437
    CHARGE:  cpu time      0.2604: real time      0.2616
    --------------------------------------------
      LOOP:  cpu time    175.1737: real time    176.1511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315990E-05  (-0.5606210E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857035 magnetization       3.5726954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.64301504
  -exchange      EXHF   =      4799.98655763
  -V(xc)+E(xc)   XCENC  =      1967.01336675
  PAW double counting   =    318908.34492753  -318030.83288655
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20404767
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19276845 eV

  energy without entropy =    -2095.16455897  energy(sigma->0) =    -2095.17866371
  exchange ACFDT corr.  =        -0.62325922  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2451
    SETDIJ:  cpu time      2.6908: real time      2.7014
    TRIAL :  cpu time     85.4873: real time     85.9696
    CORREC:  cpu time     86.5109: real time     86.9852
    EDDIAG:  cpu time     83.0808: real time     83.5349
    CHARGE:  cpu time      0.2586: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    258.2732: real time    259.7008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5364955E-06  (-0.2816542E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857025 magnetization       3.5726969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60718072
  -Hartree energ DENC   =    -27113.64319973
  -exchange      EXHF   =      4799.98661218
  -V(xc)+E(xc)   XCENC  =      1967.01338599
  PAW double counting   =    318908.31281876  -318030.80074216
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20397905
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19276899 eV

  energy without entropy =    -2095.16455951  energy(sigma->0) =    -2095.17866425
  exchange ACFDT corr.  =        -0.62326991  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9419


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2708       2  -5.0982       3  -5.2809       4  -5.1670       5  -5.1296
       6  -5.1738       7  -5.1363       8  -5.2706       9  -5.2534      10  -5.1527
      11  -5.1702      12  -5.0962      13  -5.1932      14  -5.2090      15  -5.1141
      16  -5.2702      17 -70.7246      18 -70.7506      19 -70.6994      20 -70.7318
      21 -71.2005      22 -70.6951      23 -70.7076      24 -70.7334      25 -70.6936
      26 -70.8875      27 -70.7351      28 -70.7029      29 -70.7401      30 -70.7804
      31 -71.0756      32 -81.9819      33 -82.0308      34 -82.0852      35 -82.0970
      36 -82.0054      37 -81.9674      38 -82.0284      39 -82.0191      40 -82.0973
      41 -82.0798      42 -81.9725      43 -81.9513      44 -82.0670      45 -82.1527
      46 -81.9913      47 -81.9822      48 -82.0572      49 -82.1351      50 -81.9675
      51 -81.9922      52 -82.1401      53 -81.9936      54 -81.9566      55 -81.9625
      56 -81.9816      57 -81.9797      58 -82.0882      59 -82.0153      60 -82.0004
      61 -81.9866      62 -82.0444      63 -82.1256      64 -82.0189      65 -81.6571
      66 -81.6298      67 -81.6213      68 -81.6589      69 -81.8189      70 -81.6088
      71 -81.6225      72 -81.6285      73 -81.5780      74 -82.0580      75 -81.6567
      76 -81.6185      77 -81.6247      78 -81.6650      79 -82.2785      80 -63.4567
      81 -63.6250      82 -63.3781      83 -63.3916      84 -63.8165      85 -63.5171
      86 -63.4351      87 -63.3825      88 -63.3964      89 -63.4486      90 -63.4786
      91 -63.6008      92 -63.4221      93 -63.3797      94 -63.4975      95 -63.4269
      96 -64.5089      97 -64.3294      98 -64.2408      99 -64.2374     100 -64.3115
     101 -64.3600     102 -64.2166     103 -64.2356     104 -64.2419     105 -64.2101
     106 -64.5592     107 -64.2731     108 -64.2414     109 -64.2469     110 -64.2946
     111 -64.6588     112 -63.3808     113 -63.8651     114 -63.2989     115 -63.3444
     116 -63.7179     117 -63.3462     118 -63.2938     119 -63.2973     120 -63.3073
     121 -63.3305     122 -63.3749     123 -63.4141     124 -63.3498     125 -63.3082
     126 -63.4848     127 -63.4052     128 -64.3883     129 -64.1996     130 -64.1229
     131 -64.1498     132 -64.1596     133 -64.2376     134 -64.1237     135 -64.1089
     136 -64.1118     137 -64.0817     138 -64.4321     139 -64.1868     140 -64.1285
     141 -64.1177     142 -64.2073     143 -64.5654     144 -64.2942     145 -63.1036
     146 -63.1162     147 -63.0820     148 -63.1147     149 -63.4474     150 -63.0629
     151 -63.0948     152 -63.1040     153 -63.0471     154 -63.4033     155 -63.1053
     156 -63.0787     157 -63.1016     158 -63.1285     159 -64.0952     160 -64.1835
     161 -64.2625     162 -64.1781     163 -64.1778     164 -64.2224     165 -64.1461
     166 -64.1386     167 -64.1532     168 -64.2013     169 -64.1719     170 -64.1634
     171 -64.1295     172 -64.2158     173 -64.2187     174 -64.1570     175 -64.2005
     176 -63.1011     177 -63.0372     178 -64.3564     179 -63.1249     180 -63.0614
     181 -63.0763     182 -63.1181     183 -64.5851     184 -63.3963     185 -63.1059
     186 -63.0886     187 -63.0583     188 -63.1163     189 -63.3481     190 -63.0517
     191 -63.0990     192 -64.2413     193 -64.2133     194 -64.3080     195 -64.2932
     196 -64.2184     197 -64.2150     198 -64.2623     199 -64.3075     200 -64.3004
     201 -64.3769     202 -64.1931     203 -64.2015     204 -64.3721     205 -64.2806
     206 -64.1940     207 -64.2093     208 -42.7005



 E-fermi :  -1.2482     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2283995354

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8154      1.00000
      2     -23.7516      1.00000
      3     -23.7172      1.00000
      4     -23.6958      1.00000
      5     -23.5935      1.00000
      6     -23.5844      1.00000
      7     -23.5552      1.00000
      8     -23.5502      1.00000
      9     -23.4660      1.00000
     10     -23.3751      1.00000
     11     -23.3371      1.00000
     12     -23.2867      1.00000
     13     -23.2714      1.00000
     14     -23.2543      1.00000
     15     -23.2461      1.00000
     16     -23.2251      1.00000
     17     -23.0495      1.00000
     18     -23.0288      1.00000
     19     -23.0129      1.00000
     20     -22.9967      1.00000
     21     -22.9900      1.00000
     22     -22.9832      1.00000
     23     -22.9625      1.00000
     24     -22.9577      1.00000
     25     -22.9521      1.00000
     26     -22.9453      1.00000
     27     -22.9305      1.00000
     28     -22.9266      1.00000
     29     -22.7015      1.00000
     30     -22.6202      1.00000
     31     -22.5771      1.00000
     32     -22.5485      1.00000
     33     -22.4488      1.00000
     34     -22.3993      1.00000
     35     -22.3687      1.00000
     36     -22.3448      1.00000
     37     -22.3390      1.00000
     38     -22.3369      1.00000
     39     -22.3159      1.00000
     40     -22.3104      1.00000
     41     -22.2978      1.00000
     42     -22.2889      1.00000
     43     -22.2747      1.00000
     44     -22.2604      1.00000
     45     -22.1380      1.00000
     46     -21.9740      1.00000
     47     -21.9384      1.00000
     48     -21.9058      1.00000
     49     -21.8622      1.00000
     50     -21.8554      1.00000
     51     -21.8538      1.00000
     52     -21.8295      1.00000
     53     -21.8211      1.00000
     54     -21.8178      1.00000
     55     -21.8159      1.00000
     56     -21.8140      1.00000
     57     -21.8073      1.00000
     58     -21.8002      1.00000
     59     -21.7966      1.00000
     60     -21.7902      1.00000
     61     -21.7869      1.00000
     62     -21.7782      1.00000
     63     -21.7612      1.00000
     64     -21.7543      1.00000
     65     -21.7487      1.00000
     66     -21.7441      1.00000
     67     -21.7370      1.00000
     68     -21.5977      1.00000
     69     -21.5803      1.00000
     70     -21.5171      1.00000
     71     -21.4936      1.00000
     72     -21.4792      1.00000
     73     -21.4474      1.00000
     74     -21.4346      1.00000
     75     -21.4117      1.00000
     76     -21.4012      1.00000
     77     -21.3826      1.00000
     78     -21.3718      1.00000
     79     -21.3638      1.00000
     80     -21.3558      1.00000
     81     -21.3239      1.00000
     82     -21.3167      1.00000
     83     -21.2879      1.00000
     84     -21.2855      1.00000
     85     -21.2780      1.00000
     86     -21.2651      1.00000
     87     -21.2344      1.00000
     88     -21.1530      1.00000
     89     -21.1433      1.00000
     90     -21.0873      1.00000
     91     -21.0803      1.00000
     92     -21.0697      1.00000
     93     -21.0479      1.00000
     94     -21.0462      1.00000
     95     -21.0289      1.00000
     96     -21.0108      1.00000
     97     -21.0004      1.00000
     98     -20.9868      1.00000
     99     -20.9819      1.00000
    100     -20.9743      1.00000
    101     -20.9701      1.00000
    102     -20.9613      1.00000
    103     -20.9539      1.00000
    104     -20.9529      1.00000
    105     -20.9315      1.00000
    106     -20.9154      1.00000
    107     -20.9135      1.00000
    108     -20.9053      1.00000
    109     -20.8955      1.00000
    110     -20.8857      1.00000
    111     -20.8793      1.00000
    112     -20.8766      1.00000
    113     -20.8719      1.00000
    114     -20.8703      1.00000
    115     -20.8343      1.00000
    116     -20.8217      1.00000
    117     -20.7325      1.00000
    118     -20.7267      1.00000
    119     -20.6962      1.00000
    120     -20.6851      1.00000
    121     -20.6552      1.00000
    122     -20.6489      1.00000
    123     -20.5441      1.00000
    124     -20.5420      1.00000
    125     -20.5215      1.00000
    126     -20.5139      1.00000
    127     -20.4831      1.00000
    128     -20.4748      1.00000
    129     -13.5583      1.00000
    130     -13.5536      1.00000
    131     -13.5487      1.00000
    132     -13.5415      1.00000
    133     -13.5312      1.00000
    134     -13.5302      1.00000
    135     -13.5228      1.00000
    136     -13.5176      1.00000
    137     -13.5123      1.00000
    138     -13.5002      1.00000
    139     -13.4973      1.00000
    140     -13.4910      1.00000
    141     -13.4856      1.00000
    142     -13.4834      1.00000
    143     -13.4762      1.00000
    144     -13.4750      1.00000
    145     -13.4633      1.00000
    146     -13.4574      1.00000
    147     -13.4549      1.00000
    148     -13.4535      1.00000
    149     -13.4483      1.00000
    150     -13.4480      1.00000
    151     -13.4350      1.00000
    152     -13.4290      1.00000
    153     -13.4250      1.00000
    154     -13.4241      1.00000
    155     -13.4186      1.00000
    156     -13.4168      1.00000
    157     -13.4081      1.00000
    158     -13.4072      1.00000
    159     -13.3944      1.00000
    160     -13.3941      1.00000
    161     -13.3901      1.00000
    162     -13.3849      1.00000
    163     -13.3844      1.00000
    164     -13.3793      1.00000
    165     -13.3757      1.00000
    166     -13.3735      1.00000
    167     -13.3708      1.00000
    168     -13.3705      1.00000
    169     -13.3556      1.00000
    170     -13.3527      1.00000
    171     -13.3500      1.00000
    172     -13.3371      1.00000
    173     -13.3340      1.00000
    174     -13.3200      1.00000
    175     -13.3041      1.00000
    176     -13.3002      1.00000
    177     -11.5756      1.00000
    178     -11.4693      1.00000
    179     -11.3957      1.00000
    180     -11.3697      1.00000
    181     -10.9637      1.00000
    182     -10.9547      1.00000
    183     -10.8617      1.00000
    184     -10.8377      1.00000
    185     -10.8212      1.00000
    186     -10.8037      1.00000
    187     -10.7503      1.00000
    188     -10.7174      1.00000
    189     -10.6780      1.00000
    190     -10.6044      1.00000
    191     -10.5692      1.00000
    192     -10.5217      1.00000
    193     -10.2146      1.00000
    194     -10.1578      1.00000
    195     -10.1252      1.00000
    196     -10.0994      1.00000
    197     -10.0406      1.00000
    198     -10.0016      1.00000
    199      -9.9662      1.00000
    200      -9.9629      1.00000
    201      -9.9322      1.00000
    202      -9.8328      1.00000
    203      -9.8042      1.00000
    204      -9.7734      1.00000
    205      -9.5436      1.00000
    206      -9.4754      1.00000
    207      -9.3117      1.00000
    208      -9.2647      1.00000
    209      -9.0642      1.00000
    210      -9.0378      1.00000
    211      -9.0219      1.00000
    212      -8.9324      1.00000
    213      -8.8908      1.00000
    214      -8.8442      1.00000
    215      -8.8353      1.00000
    216      -8.8076      1.00000
    217      -8.8063      1.00000
    218      -8.7817      1.00000
    219      -8.7597      1.00000
    220      -8.7438      1.00000
    221      -8.6404      1.00000
    222      -8.5753      1.00000
    223      -8.4732      1.00000
    224      -8.4028      1.00000
    225      -8.3553      1.00000
    226      -8.1987      1.00000
    227      -8.1868      1.00000
    228      -8.1430      1.00000
    229      -8.0593      1.00000
    230      -8.0362      1.00000
    231      -7.9920      1.00000
    232      -7.9830      1.00000
    233      -7.9719      1.00000
    234      -7.9468      1.00000
    235      -7.9122      1.00000
    236      -7.9007      1.00000
    237      -7.8894      1.00000
    238      -7.8618      1.00000
    239      -7.8390      1.00000
    240      -7.8207      1.00000
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    246      -7.6906      1.00000
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    255      -7.4470      1.00000
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    259      -7.3423      1.00000
    260      -7.3321      1.00000
    261      -7.2828      1.00000
    262      -7.1993      1.00000
    263      -6.8877      1.00000
    264      -6.8548      1.00000
    265      -6.8341      1.00000
    266      -6.8002      1.00000
    267      -6.7748      1.00000
    268      -6.7698      1.00000
    269      -6.7434      1.00000
    270      -6.7362      1.00000
    271      -6.7014      1.00000
    272      -6.6944      1.00000
    273      -6.6771      1.00000
    274      -6.6544      1.00000
    275      -6.6404      1.00000
    276      -6.5979      1.00000
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    278      -6.5681      1.00000
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    280      -6.5437      1.00000
    281      -6.5157      1.00000
    282      -6.4840      1.00000
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    286      -6.3987      1.00000
    287      -6.3870      1.00000
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    289      -6.3597      1.00000
    290      -6.3142      1.00000
    291      -6.2888      1.00000
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    293      -6.2482      1.00000
    294      -6.2227      1.00000
    295      -6.2053      1.00000
    296      -6.1850      1.00000
    297      -6.1804      1.00000
    298      -6.1682      1.00000
    299      -6.1420      1.00000
    300      -6.1267      1.00000
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    640       9.8854      0.00000
    641       9.9249      0.00000
    642       9.9277      0.00000
    643       9.9426      0.00000
    644       9.9779      0.00000
    645       9.9860      0.00000
    646      10.0331      0.00000
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    699      11.1070      0.00000
    700      11.1742      0.00000
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    728      11.6872      0.00000
    729      11.7360      0.00000
    730      11.7481      0.00000
    731      11.8063      0.00000
    732      11.8120      0.00000
    733      11.8378      0.00000
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    736      11.8547      0.00000
    737      11.8646      0.00000
    738      11.8734      0.00000
    739      11.9086      0.00000
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    746      12.0010      0.00000
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    750      12.0390      0.00000
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    765      12.2470      0.00000
    766      12.2692      0.00000
    767      12.2810      0.00000
    768      12.3510      0.00000
 Fermi energy:        -1.2481907452

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7809      1.00000
      2     -23.7482      1.00000
      3     -23.7187      1.00000
      4     -23.6903      1.00000
      5     -23.5871      1.00000
      6     -23.5828      1.00000
      7     -23.5551      1.00000
      8     -23.5460      1.00000
      9     -23.4147      1.00000
     10     -23.3834      1.00000
     11     -23.3419      1.00000
     12     -23.2838      1.00000
     13     -23.2647      1.00000
     14     -23.2504      1.00000
     15     -23.2424      1.00000
     16     -23.2211      1.00000
     17     -23.0405      1.00000
     18     -23.0216      1.00000
     19     -23.0059      1.00000
     20     -22.9990      1.00000
     21     -22.9924      1.00000
     22     -22.9786      1.00000
     23     -22.9598      1.00000
     24     -22.9540      1.00000
     25     -22.9494      1.00000
     26     -22.9417      1.00000
     27     -22.9277      1.00000
     28     -22.9213      1.00000
     29     -22.6372      1.00000
     30     -22.6151      1.00000
     31     -22.5776      1.00000
     32     -22.5432      1.00000
     33     -22.4316      1.00000
     34     -22.3833      1.00000
     35     -22.3601      1.00000
     36     -22.3418      1.00000
     37     -22.3330      1.00000
     38     -22.3327      1.00000
     39     -22.3120      1.00000
     40     -22.3085      1.00000
     41     -22.2997      1.00000
     42     -22.2870      1.00000
     43     -22.2742      1.00000
     44     -22.2518      1.00000
     45     -21.9652      1.00000
     46     -21.9454      1.00000
     47     -21.9120      1.00000
     48     -21.8632      1.00000
     49     -21.8607      1.00000
     50     -21.8494      1.00000
     51     -21.8372      1.00000
     52     -21.8212      1.00000
     53     -21.8188      1.00000
     54     -21.8169      1.00000
     55     -21.8138      1.00000
     56     -21.8083      1.00000
     57     -21.7998      1.00000
     58     -21.7966      1.00000
     59     -21.7899      1.00000
     60     -21.7868      1.00000
     61     -21.7777      1.00000
     62     -21.7584      1.00000
     63     -21.7488      1.00000
     64     -21.7440      1.00000
     65     -21.7373      1.00000
     66     -21.7342      1.00000
     67     -21.6071      1.00000
     68     -21.5730      1.00000
     69     -21.5376      1.00000
     70     -21.4886      1.00000
     71     -21.4677      1.00000
     72     -21.4450      1.00000
     73     -21.4240      1.00000
     74     -21.4127      1.00000
     75     -21.3809      1.00000
     76     -21.3706      1.00000
     77     -21.3648      1.00000
     78     -21.3239      1.00000
     79     -21.3231      1.00000
     80     -21.2879      1.00000
     81     -21.2845      1.00000
     82     -21.2734      1.00000
     83     -21.2465      1.00000
     84     -21.2232      1.00000
     85     -21.1647      1.00000
     86     -21.1617      1.00000
     87     -21.1410      1.00000
     88     -21.1226      1.00000
     89     -21.0968      1.00000
     90     -21.0774      1.00000
     91     -21.0674      1.00000
     92     -21.0625      1.00000
     93     -21.0449      1.00000
     94     -21.0425      1.00000
     95     -21.0097      1.00000
     96     -21.0007      1.00000
     97     -20.9961      1.00000
     98     -20.9818      1.00000
     99     -20.9748      1.00000
    100     -20.9724      1.00000
    101     -20.9698      1.00000
    102     -20.9602      1.00000
    103     -20.9528      1.00000
    104     -20.9445      1.00000
    105     -20.9159      1.00000
    106     -20.9151      1.00000
    107     -20.9131      1.00000
    108     -20.8974      1.00000
    109     -20.8933      1.00000
    110     -20.8834      1.00000
    111     -20.8783      1.00000
    112     -20.8719      1.00000
    113     -20.8702      1.00000
    114     -20.8341      1.00000
    115     -20.8297      1.00000
    116     -20.8216      1.00000
    117     -20.7321      1.00000
    118     -20.7267      1.00000
    119     -20.6953      1.00000
    120     -20.6851      1.00000
    121     -20.6552      1.00000
    122     -20.6489      1.00000
    123     -20.5438      1.00000
    124     -20.5419      1.00000
    125     -20.5207      1.00000
    126     -20.5140      1.00000
    127     -20.4831      1.00000
    128     -20.4748      1.00000
    129     -13.5587      1.00000
    130     -13.5538      1.00000
    131     -13.5487      1.00000
    132     -13.5415      1.00000
    133     -13.5314      1.00000
    134     -13.5303      1.00000
    135     -13.5228      1.00000
    136     -13.5176      1.00000
    137     -13.5123      1.00000
    138     -13.5002      1.00000
    139     -13.4976      1.00000
    140     -13.4906      1.00000
    141     -13.4858      1.00000
    142     -13.4836      1.00000
    143     -13.4763      1.00000
    144     -13.4751      1.00000
    145     -13.4627      1.00000
    146     -13.4574      1.00000
    147     -13.4549      1.00000
    148     -13.4535      1.00000
    149     -13.4483      1.00000
    150     -13.4480      1.00000
    151     -13.4350      1.00000
    152     -13.4290      1.00000
    153     -13.4250      1.00000
    154     -13.4241      1.00000
    155     -13.4184      1.00000
    156     -13.4167      1.00000
    157     -13.4081      1.00000
    158     -13.4072      1.00000
    159     -13.3944      1.00000
    160     -13.3941      1.00000
    161     -13.3901      1.00000
    162     -13.3848      1.00000
    163     -13.3844      1.00000
    164     -13.3793      1.00000
    165     -13.3757      1.00000
    166     -13.3734      1.00000
    167     -13.3708      1.00000
    168     -13.3705      1.00000
    169     -13.3556      1.00000
    170     -13.3527      1.00000
    171     -13.3500      1.00000
    172     -13.3370      1.00000
    173     -13.3340      1.00000
    174     -13.3200      1.00000
    175     -13.3041      1.00000
    176     -13.3002      1.00000
    177     -11.5690      1.00000
    178     -11.4567      1.00000
    179     -11.3792      1.00000
    180     -11.3417      1.00000
    181     -10.9574      1.00000
    182     -10.9411      1.00000
    183     -10.8286      1.00000
    184     -10.8169      1.00000
    185     -10.8094      1.00000
    186     -10.7719      1.00000
    187     -10.7128      1.00000
    188     -10.6987      1.00000
    189     -10.6565      1.00000
    190     -10.5914      1.00000
    191     -10.5493      1.00000
    192     -10.4918      1.00000
    193     -10.1669      1.00000
    194     -10.1221      1.00000
    195     -10.0957      1.00000
    196     -10.0560      1.00000
    197     -10.0335      1.00000
    198      -9.9951      1.00000
    199      -9.9510      1.00000
    200      -9.9073      1.00000
    201      -9.8360      1.00000
    202      -9.8136      1.00000
    203      -9.7734      1.00000
    204      -9.7674      1.00000
    205      -9.2571      1.00000
    206      -9.0578      1.00000
    207      -8.9880      1.00000
    208      -8.9580      1.00000
    209      -8.9157      1.00000
    210      -8.8863      1.00000
    211      -8.8289      1.00000
    212      -8.8227      1.00000
    213      -8.7955      1.00000
    214      -8.7826      1.00000
    215      -8.7641      1.00000
    216      -8.6653      1.00000
    217      -8.6169      1.00000
    218      -8.4770      1.00000
    219      -8.4172      1.00000
    220      -8.3729      1.00000
    221      -8.2191      1.00000
    222      -8.1883      1.00000
    223      -8.1320      1.00000
    224      -8.0771      1.00000
    225      -8.0373      1.00000
    226      -8.0074      1.00000
    227      -7.9867      1.00000
    228      -7.9691      1.00000
    229      -7.9630      1.00000
    230      -7.9122      1.00000
    231      -7.9036      1.00000
    232      -7.8877      1.00000
    233      -7.8592      1.00000
    234      -7.8388      1.00000
    235      -7.8214      1.00000
    236      -7.8100      1.00000
    237      -7.7852      1.00000
    238      -7.7760      1.00000
    239      -7.7209      1.00000
    240      -7.7129      1.00000
    241      -7.6927      1.00000
    242      -7.6854      1.00000
    243      -7.6321      1.00000
    244      -7.5886      1.00000
    245      -7.5582      1.00000
    246      -7.5480      1.00000
    247      -7.5264      1.00000
    248      -7.4983      1.00000
    249      -7.4735      1.00000
    250      -7.4565      1.00000
    251      -7.4045      1.00000
    252      -7.3985      1.00000
    253      -7.3613      1.00000
    254      -7.3528      1.00000
    255      -7.3222      1.00000
    256      -7.2663      1.00000
    257      -7.1185      1.00000
    258      -6.9995      1.00000
    259      -6.8719      1.00000
    260      -6.8447      1.00000
    261      -6.8021      1.00000
    262      -6.7888      1.00000
    263      -6.7787      1.00000
    264      -6.7671      1.00000
    265      -6.7570      1.00000
    266      -6.7394      1.00000
    267      -6.7199      1.00000
    268      -6.6967      1.00000
    269      -6.6787      1.00000
    270      -6.6619      1.00000
    271      -6.6512      1.00000
    272      -6.6219      1.00000
    273      -6.5914      1.00000
    274      -6.5797      1.00000
    275      -6.5517      1.00000
    276      -6.5441      1.00000
    277      -6.5425      1.00000
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    279      -6.4874      1.00000
    280      -6.4683      1.00000
    281      -6.4436      1.00000
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    286      -6.3643      1.00000
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    289      -6.2782      1.00000
    290      -6.2493      1.00000
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    292      -6.2186      1.00000
    293      -6.2001      1.00000
    294      -6.1652      1.00000
    295      -6.1484      1.00000
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    297      -6.1264      1.00000
    298      -6.1115      1.00000
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    300      -6.0567      1.00000
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    304      -5.9812      1.00000
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    311      -5.7368      1.00000
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    315      -5.5120      1.00000
    316      -5.4885      1.00000
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    402      -4.0790      1.00000
    403      -4.0547      1.00000
    404      -4.0242      1.00000
    405      -4.0006      1.00000
    406      -3.9788      1.00000
    407      -3.9735      1.00000
    408      -3.9640      1.00000
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    410      -3.9345      1.00000
    411      -3.9200      1.00000
    412      -3.9072      1.00000
    413      -3.8845      1.00000
    414      -3.8733      1.00000
    415      -3.8442      1.00000
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    419      -3.7894      1.00000
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    428      -3.6473      1.00000
    429      -3.6431      1.00000
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    432      -3.5946      1.00000
    433      -3.5864      1.00000
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    436      -3.5516      1.00000
    437      -3.5435      1.00000
    438      -3.5186      1.00000
    439      -3.4865      1.00000
    440      -3.4780      1.00000
    441      -3.4765      1.00000
    442      -3.4623      1.00000
    443      -3.4538      1.00000
    444      -3.4494      1.00000
    445      -3.4406      1.00000
    446      -3.4339      1.00000
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    450      -3.3915      1.00000
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    452      -3.3682      1.00000
    453      -3.3489      1.00000
    454      -3.3252      1.00000
    455      -3.3119      1.00000
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    457      -3.2782      1.00000
    458      -3.2724      1.00000
    459      -3.2623      1.00000
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    462      -3.2253      1.00000
    463      -3.2241      1.00000
    464      -3.2111      1.00000
    465      -3.2103      1.00000
    466      -3.1920      1.00000
    467      -3.1810      1.00000
    468      -3.1623      1.00000
    469      -3.1508      1.00000
    470      -3.1461      1.00000
    471      -3.1240      1.00000
    472      -3.1059      1.00000
    473      -3.0983      1.00000
    474      -3.0905      1.00000
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    476      -3.0622      1.00000
    477      -3.0535      1.00000
    478      -3.0447      1.00000
    479      -3.0294      1.00000
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    481      -3.0154      1.00000
    482      -3.0087      1.00000
    483      -2.9990      1.00000
    484      -2.9876      1.00000
    485      -2.9689      1.00000
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    487      -2.9422      1.00000
    488      -2.9209      1.00000
    489      -2.9049      1.00000
    490      -2.8940      1.00000
    491      -2.8826      1.00000
    492      -2.8705      1.00000
    493      -2.8502      1.00000
    494      -2.8460      1.00000
    495      -2.8342      1.00000
    496      -2.8321      1.00000
    497      -2.8183      1.00000
    498      -2.8069      1.00000
    499      -2.8008      1.00000
    500      -2.7922      1.00000
    501      -2.7630      1.00000
    502      -2.7600      1.00000
    503      -2.7500      1.00000
    504      -2.7416      1.00000
    505      -2.7294      1.00000
    506      -2.7202      1.00000
    507      -2.7150      1.00000
    508      -2.7064      1.00000
    509      -2.6933      1.00000
    510      -2.6678      1.00000
    511      -2.6535      1.00000
    512      -2.6380      1.00000
    513      -2.6302      1.00000
    514      -2.6176      1.00000
    515      -2.6068      1.00000
    516      -2.5816      1.00000
    517      -2.5717      1.00000
    518      -2.5592      1.00000
    519      -2.5437      1.00000
    520      -2.5376      1.00000
    521      -2.5271      1.00000
    522      -2.5229      1.00000
    523      -2.5089      1.00000
    524      -2.5025      1.00000
    525      -2.4882      1.00000
    526      -2.4791      1.00000
    527      -2.4550      1.00000
    528      -2.4476      1.00000
    529      -2.4373      1.00000
    530      -2.4290      1.00000
    531      -2.4228      1.00000
    532      -2.3909      1.00000
    533      -2.3872      1.00000
    534      -2.3742      1.00000
    535      -2.3218      1.00000
    536      -2.3112      1.00000
    537      -2.3027      1.00000
    538      -2.2908      1.00000
    539      -2.2743      1.00000
    540      -2.2364      1.00000
    541      -2.2201      1.00000
    542      -2.2002      1.00000
    543      -2.1840      1.00000
    544      -2.1528      1.00000
    545      -2.1067      1.00000
    546      -2.0868      1.00000
    547      -2.0796      1.00000
    548      -1.9969      1.00000
    549      -1.9852      1.00000
    550      -1.9312      1.00000
    551      -1.9219      1.00000
    552      -1.9010      1.00000
    553      -1.8918      1.00000
    554      -1.8856      1.00000
    555      -1.8750      1.00000
    556      -1.8501      1.00000
    557      -1.8324      1.00000
    558      -1.7810      1.00000
    559      -1.7660      1.00000
    560      -1.2483      0.50000
    561       3.9911      0.00000
    562       4.0460      0.00000
    563       4.4547      0.00000
    564       4.4932      0.00000
    565       4.6251      0.00000
    566       5.8325      0.00000
    567       7.0607      0.00000
    568       7.1421      0.00000
    569       7.1596      0.00000
    570       7.1849      0.00000
    571       7.2154      0.00000
    572       7.2543      0.00000
    573       7.3147      0.00000
    574       7.3932      0.00000
    575       7.4242      0.00000
    576       7.5374      0.00000
    577       7.5560      0.00000
    578       7.5691      0.00000
    579       7.9470      0.00000
    580       8.2903      0.00000
    581       8.3474      0.00000
    582       8.3921      0.00000
    583       8.3999      0.00000
    584       8.4243      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5636      0.00000
    588       8.5746      0.00000
    589       8.6040      0.00000
    590       8.6528      0.00000
    591       8.7019      0.00000
    592       8.7854      0.00000
    593       8.8462      0.00000
    594       8.8679      0.00000
    595       8.8830      0.00000
    596       8.9864      0.00000
    597       9.0102      0.00000
    598       9.0825      0.00000
    599       9.1169      0.00000
    600       9.1257      0.00000
    601       9.1722      0.00000
    602       9.2043      0.00000
    603       9.2373      0.00000
    604       9.2476      0.00000
    605       9.2690      0.00000
    606       9.2720      0.00000
    607       9.2893      0.00000
    608       9.2957      0.00000
    609       9.3322      0.00000
    610       9.3638      0.00000
    611       9.3738      0.00000
    612       9.4003      0.00000
    613       9.4108      0.00000
    614       9.4168      0.00000
    615       9.4178      0.00000
    616       9.4382      0.00000
    617       9.4747      0.00000
    618       9.5003      0.00000
    619       9.5064      0.00000
    620       9.5443      0.00000
    621       9.5850      0.00000
    622       9.6044      0.00000
    623       9.6197      0.00000
    624       9.6408      0.00000
    625       9.6644      0.00000
    626       9.6837      0.00000
    627       9.7021      0.00000
    628       9.7297      0.00000
    629       9.7412      0.00000
    630       9.7597      0.00000
    631       9.7785      0.00000
    632       9.7867      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8161      0.00000
    636       9.8228      0.00000
    637       9.8364      0.00000
    638       9.8530      0.00000
    639       9.8717      0.00000
    640       9.8969      0.00000
    641       9.9325      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9824      0.00000
    645       9.9937      0.00000
    646      10.0654      0.00000
    647      10.0951      0.00000
    648      10.1044      0.00000
    649      10.1298      0.00000
    650      10.1336      0.00000
    651      10.1830      0.00000
    652      10.2011      0.00000
    653      10.2168      0.00000
    654      10.2399      0.00000
    655      10.2635      0.00000
    656      10.2666      0.00000
    657      10.3188      0.00000
    658      10.3239      0.00000
    659      10.3310      0.00000
    660      10.3382      0.00000
    661      10.3630      0.00000
    662      10.3657      0.00000
    663      10.3877      0.00000
    664      10.3981      0.00000
    665      10.4219      0.00000
    666      10.4328      0.00000
    667      10.5056      0.00000
    668      10.5241      0.00000
    669      10.5405      0.00000
    670      10.5600      0.00000
    671      10.5650      0.00000
    672      10.5705      0.00000
    673      10.5767      0.00000
    674      10.5988      0.00000
    675      10.6137      0.00000
    676      10.6180      0.00000
    677      10.6560      0.00000
    678      10.6765      0.00000
    679      10.6877      0.00000
    680      10.7038      0.00000
    681      10.7131      0.00000
    682      10.7190      0.00000
    683      10.7565      0.00000
    684      10.7692      0.00000
    685      10.8145      0.00000
    686      10.8718      0.00000
    687      10.8951      0.00000
    688      10.8958      0.00000
    689      10.9189      0.00000
    690      10.9430      0.00000
    691      10.9478      0.00000
    692      10.9636      0.00000
    693      10.9705      0.00000
    694      11.0068      0.00000
    695      11.0174      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0525      0.00000
    699      11.1304      0.00000
    700      11.1792      0.00000
    701      11.1821      0.00000
    702      11.1992      0.00000
    703      11.2147      0.00000
    704      11.2257      0.00000
    705      11.2399      0.00000
    706      11.2739      0.00000
    707      11.2763      0.00000
    708      11.3137      0.00000
    709      11.3515      0.00000
    710      11.3831      0.00000
    711      11.4061      0.00000
    712      11.4179      0.00000
    713      11.4287      0.00000
    714      11.4302      0.00000
    715      11.4741      0.00000
    716      11.4882      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5401      0.00000
    721      11.5536      0.00000
    722      11.6020      0.00000
    723      11.6074      0.00000
    724      11.6357      0.00000
    725      11.6526      0.00000
    726      11.6586      0.00000
    727      11.6786      0.00000
    728      11.6946      0.00000
    729      11.7546      0.00000
    730      11.7573      0.00000
    731      11.8078      0.00000
    732      11.8198      0.00000
    733      11.8446      0.00000
    734      11.8570      0.00000
    735      11.8597      0.00000
    736      11.8617      0.00000
    737      11.8714      0.00000
    738      11.8774      0.00000
    739      11.9172      0.00000
    740      11.9317      0.00000
    741      11.9419      0.00000
    742      11.9579      0.00000
    743      11.9660      0.00000
    744      11.9728      0.00000
    745      12.0023      0.00000
    746      12.0053      0.00000
    747      12.0206      0.00000
    748      12.0273      0.00000
    749      12.0376      0.00000
    750      12.0429      0.00000
    751      12.0626      0.00000
    752      12.0835      0.00000
    753      12.0932      0.00000
    754      12.0985      0.00000
    755      12.1298      0.00000
    756      12.1398      0.00000
    757      12.1569      0.00000
    758      12.1635      0.00000
    759      12.1739      0.00000
    760      12.2114      0.00000
    761      12.2219      0.00000
    762      12.2258      0.00000
    763      12.2371      0.00000
    764      12.2418      0.00000
    765      12.2694      0.00000
    766      12.2766      0.00000
    767      12.3048      0.00000
    768      12.3623      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.051  -0.147  -0.769  -0.057   0.135  -0.030   0.001   0.012  -0.009   0.029  -0.005   0.009
  0.051   2.582  -0.011  -0.057  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.063  -0.122   0.034   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.606   0.007   0.063   0.641  -0.003   0.079   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.047  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.030  -0.072   0.043   0.034   0.079  -0.047   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.258
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.303
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.562   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    154.9106: real time    155.9177
    FORNL :  cpu time      0.6603: real time      0.6650
    STRESS:  cpu time      2.0978: real time      2.1073
    FORCOR:  cpu time      0.2124: real time      0.2134
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.08890-13341.23741-14526.94252   331.48829  -222.89409   894.89057
  Hartree  8697.51966  9745.44514  8670.67795   208.08033  -170.27698   710.65828
  E(xc)   -3261.09525 -3257.02362 -3259.95851    -0.99683    -0.05703     0.28560
  Local  -10022.84399-12224.21480 -9963.58300  -534.83368   397.77741 -1601.91224
  n-local  -530.35558  -581.82252  -550.31048    13.06987     0.04777    -3.27851
  augment   651.95940   657.58935   653.55684    -3.82169     0.21694    -0.83899
  Kinetic 19621.62064 19629.92491 19621.17112   -10.56523     7.46328    -1.50622
  Fock    -3082.96260 -3078.52604 -3082.25751     0.35126    -1.32556     0.93078
  -------------------------------------------------------------------------------------
  Total     -49.02623   -52.64460   -40.42573     2.77234    10.95175    -0.77074
  in kB     -25.91726   -27.83008   -21.37069     1.46557     5.78954    -0.40744
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.972E+01 0.311E+02   -.389E+01 0.100E+02 -.305E+02   0.279E+00 -.217E+00 -.436E+00
   0.216E+01 -.585E+01 0.206E+02   -.252E+01 0.560E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.637E+00 0.725E+01 0.278E+02   -.586E+00 -.803E+01 -.274E+02   -.275E-01 0.570E+00 -.278E+00
   -.360E+01 -.112E+02 0.313E+02   0.312E+01 0.107E+02 -.307E+02   0.341E+00 0.328E+00 -.400E+00
   0.418E+01 -.694E+01 0.317E+02   -.446E+01 0.672E+01 -.310E+02   0.207E+00 0.164E+00 -.456E+00
   0.542E+01 0.376E+01 0.235E+02   -.571E+01 -.370E+01 -.230E+02   0.222E+00 -.311E-01 -.390E+00
   0.114E+01 -.591E+01 0.288E+02   -.164E+01 0.551E+01 -.283E+02   0.365E+00 0.285E+00 -.389E+00
   0.185E+02 -.171E+02 0.265E+02   -.183E+02 0.163E+02 -.260E+02   -.107E+00 0.577E+00 -.346E+00
   0.190E+00 0.181E+01 -.188E+02   0.510E-01 -.149E+01 0.185E+02   -.179E+00 -.236E+00 0.255E+00
   -.100E+01 0.886E+01 -.274E+02   0.127E+01 -.855E+01 0.269E+02   -.193E+00 -.232E+00 0.338E+00
   -.282E+01 0.663E+01 -.286E+02   0.312E+01 -.658E+01 0.279E+02   -.220E+00 -.355E-01 0.510E+00
   -.366E+01 0.463E+01 -.258E+02   0.398E+01 -.438E+01 0.252E+02   -.234E+00 -.184E+00 0.407E+00
   -.680E+01 0.269E+01 -.224E+02   0.717E+01 -.234E+01 0.219E+02   -.277E+00 -.261E+00 0.344E+00
   -.149E+02 0.157E+02 -.478E+02   0.151E+02 -.152E+02 0.475E+02   -.165E+00 -.329E+00 0.269E+00
   -.419E+01 0.732E+01 -.265E+02   0.454E+01 -.707E+01 0.260E+02   -.253E+00 -.190E+00 0.412E+00
   -.272E+01 -.123E+02 -.335E+02   0.312E+01 0.120E+02 0.328E+02   -.292E+00 0.225E+00 0.520E+00
   -.134E+02 -.492E+01 -.566E+01   0.126E+02 0.457E+01 0.481E+01   0.877E+00 0.393E+00 0.891E+00
   -.112E+02 -.788E+01 -.692E+01   0.104E+02 0.719E+01 0.607E+01   0.769E+00 0.752E+00 0.884E+00
   -.122E+02 -.716E+01 -.600E+01   0.115E+02 0.643E+01 0.522E+01   0.796E+00 0.799E+00 0.810E+00
   -.113E+02 -.747E+01 -.460E+01   0.108E+02 0.684E+01 0.391E+01   0.547E+00 0.679E+00 0.705E+00
   -.119E+02 -.570E+01 -.629E+01   0.119E+02 0.614E+01 0.601E+01   0.417E-01 -.447E+00 0.284E+00
   -.122E+02 -.614E+01 -.521E+01   0.115E+02 0.551E+01 0.441E+01   0.789E+00 0.687E+00 0.826E+00
   -.113E+02 -.679E+01 -.577E+01   0.105E+02 0.615E+01 0.506E+01   0.805E+00 0.694E+00 0.731E+00
   0.127E+02 0.820E+01 0.651E+01   -.120E+02 -.754E+01 -.570E+01   -.796E+00 -.720E+00 -.847E+00
   0.128E+02 0.546E+01 0.559E+01   -.120E+02 -.485E+01 -.481E+01   -.803E+00 -.667E+00 -.803E+00
   0.147E+02 0.725E+01 0.904E+01   -.141E+02 -.654E+01 -.870E+01   -.561E+00 -.768E+00 -.341E+00
   0.130E+02 0.866E+01 0.571E+01   -.123E+02 -.798E+01 -.484E+01   -.779E+00 -.734E+00 -.910E+00
   0.115E+02 0.703E+01 0.498E+01   -.107E+02 -.633E+01 -.424E+01   -.850E+00 -.753E+00 -.769E+00
   0.964E+01 0.242E+01 0.275E+01   -.886E+01 -.180E+01 -.193E+01   -.812E+00 -.682E+00 -.861E+00
   0.116E+02 0.689E+01 0.719E+01   -.108E+02 -.622E+01 -.637E+01   -.884E+00 -.724E+00 -.854E+00
   0.123E+02 0.119E+02 0.146E+01   -.116E+02 -.103E+02 -.154E+01   -.751E+00 -.163E+01 0.924E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.414E+00 0.487E+00
   -.155E+02 -.169E+02 -.213E+02   0.176E+02 0.175E+02 0.206E+02   -.210E+01 -.563E+00 0.633E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.139E+00 0.724E+00
   -.191E+02 -.586E+01 -.225E+02   0.210E+02 0.586E+01 0.220E+02   -.186E+01 -.278E-02 0.443E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.703E+00
   -.193E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.218E+01 -.389E+00 0.441E+00
   -.169E+02 -.120E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.264E+00 0.400E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.136E+00 0.603E+00
   0.280E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.281E+01 -.515E-02 -.602E+00
   0.213E+02 0.118E+02 0.182E+02   -.229E+02 -.119E+02 -.177E+02   0.165E+01 0.113E+00 -.475E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.215E+01 0.432E+00 -.586E+00
   0.187E+02 0.122E+02 0.178E+02   -.207E+02 -.126E+02 -.174E+02   0.201E+01 0.388E+00 -.434E+00
   -.541E-01 0.995E+01 0.190E+02   -.159E+01 -.104E+02 -.183E+02   0.162E+01 0.417E+00 -.747E+00
   0.185E+02 0.118E+02 0.181E+02   -.211E+02 -.116E+02 -.171E+02   0.263E+01 -.205E+00 -.932E+00
   0.178E+02 0.101E+02 0.177E+02   -.199E+02 -.104E+02 -.171E+02   0.201E+01 0.314E+00 -.618E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.563E+00 -.646E+00
   -.693E+01 0.586E+01 -.234E+02   0.944E+01 -.543E+01 0.205E+02   -.248E+01 -.433E+00 0.287E+01
   0.578E+01 0.534E+01 -.385E+02   -.372E+01 -.542E+01 0.367E+02   -.204E+01 0.759E-01 0.178E+01
   -.961E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.921E-01 0.262E+01
   -.921E+01 0.858E+01 -.269E+02   0.115E+02 -.862E+01 0.243E+02   -.222E+01 0.354E-01 0.261E+01
   -.966E+01 0.663E+01 -.250E+02   0.114E+02 -.650E+01 0.231E+02   -.167E+01 -.128E+00 0.189E+01
   -.127E+02 0.763E+01 -.286E+02   0.149E+02 -.738E+01 0.256E+02   -.211E+01 -.250E+00 0.289E+01
   -.658E+01 0.102E+02 -.254E+02   0.896E+01 -.101E+02 0.227E+02   -.235E+01 -.101E+00 0.267E+01
   -.755E+01 0.944E+01 -.252E+02   0.991E+01 -.930E+01 0.226E+02   -.233E+01 -.133E+00 0.258E+01
   0.128E+02 -.139E+02 0.261E+02   -.152E+02 0.138E+02 -.234E+02   0.242E+01 0.470E-01 -.261E+01
   0.913E+01 -.904E+01 0.235E+02   -.115E+02 0.903E+01 -.210E+02   0.230E+01 0.183E-01 -.247E+01
   0.978E+01 -.374E+01 0.255E+02   -.123E+02 0.299E+01 -.224E+02   0.246E+01 0.745E+00 -.301E+01
   0.610E+01 -.926E+01 0.269E+02   -.852E+01 0.891E+01 -.247E+02   0.238E+01 0.346E+00 -.223E+01
   0.206E+01 -.164E+02 0.248E+02   -.435E+01 0.164E+02 -.222E+02   0.227E+01 0.621E-01 -.253E+01
   0.699E+01 -.873E+01 0.232E+02   -.937E+01 0.878E+01 -.204E+02   0.235E+01 -.374E-01 -.273E+01
   0.651E+01 -.655E+01 0.248E+02   -.851E+01 0.632E+01 -.224E+02   0.197E+01 0.226E+00 -.232E+01
   0.780E+01 -.105E+02 0.281E+02   -.101E+02 0.967E+01 -.247E+02   0.222E+01 0.849E+00 -.335E+01
   0.186E+01 -.245E+02 0.559E+01   -.515E+01 0.230E+02 -.553E+01   0.323E+01 0.150E+01 -.705E-01
   0.415E+00 -.100E+02 -.157E+02   -.388E+01 0.805E+01 0.180E+02   0.341E+01 0.192E+01 -.224E+01
   0.100E+01 -.137E+02 -.112E+02   -.421E+01 0.118E+02 0.130E+02   0.315E+01 0.184E+01 -.179E+01
   0.120E+01 -.180E+02 -.130E+02   -.456E+01 0.160E+02 0.149E+02   0.330E+01 0.199E+01 -.193E+01
   0.323E+00 -.185E+02 -.116E+02   -.355E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.199E+01
   0.111E+00 -.155E+02 -.148E+02   -.306E+01 0.138E+02 0.163E+02   0.290E+01 0.172E+01 -.145E+01
   0.274E+00 -.149E+02 -.113E+02   -.368E+01 0.130E+02 0.133E+02   0.336E+01 0.189E+01 -.202E+01
   0.124E+01 -.176E+02 -.121E+02   -.440E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.106E+01 0.148E+02 0.140E+02   0.209E+01 -.130E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.111E+01 0.162E+02 0.112E+02   0.433E+01 -.141E+02 -.131E+02   -.318E+01 -.199E+01 0.191E+01
   0.138E+02 0.278E+02 0.209E+02   -.124E+02 -.266E+02 -.237E+02   -.141E+01 -.121E+01 0.271E+01
   -.801E+00 0.156E+02 0.128E+02   0.412E+01 -.139E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
   -.301E+01 0.143E+02 0.132E+02   0.634E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.171E+01 0.153E+02 0.758E+01   0.499E+01 -.134E+02 -.953E+01   -.323E+01 -.190E+01 0.192E+01
   -.472E+01 0.201E+02 0.153E+02   0.796E+01 -.180E+02 -.172E+02   -.319E+01 -.203E+01 0.186E+01
   0.553E+00 0.193E+02 0.128E+02   0.957E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.169E+01
   0.678E+02 0.677E+02 -.184E+02   -.808E+02 -.813E+02 0.250E+02   0.105E+02 0.111E+02 -.531E+01
   0.673E+02 0.673E+02 -.202E+02   -.786E+02 -.809E+02 0.266E+02   0.914E+01 0.110E+02 -.528E+01
   0.646E+02 0.657E+02 -.189E+02   -.773E+02 -.786E+02 0.256E+02   0.103E+02 0.104E+02 -.539E+01
   0.645E+02 0.643E+02 -.202E+02   -.771E+02 -.770E+02 0.268E+02   0.102E+02 0.103E+02 -.532E+01
   -.289E+02 0.945E+02 -.392E+02   0.156E+02 -.108E+03 0.459E+02   0.109E+02 0.112E+02 -.544E+01
   0.616E+02 0.666E+02 -.196E+02   -.746E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.541E+01
   0.638E+02 0.587E+02 -.229E+02   -.765E+02 -.713E+02 0.296E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.641E+02 -.219E+02   -.765E+02 -.770E+02 0.285E+02   0.104E+02 0.104E+02 -.535E+01
   -.653E+02 -.649E+02 0.191E+02   0.782E+02 0.777E+02 -.257E+02   -.104E+02 -.104E+02 0.538E+01
   -.640E+02 -.709E+02 0.160E+02   0.769E+02 0.831E+02 -.226E+02   -.105E+02 -.987E+01 0.537E+01
   -.688E+02 -.655E+02 0.223E+02   0.817E+02 0.785E+02 -.286E+02   -.104E+02 -.105E+02 0.509E+01
   -.669E+02 -.509E+02 0.105E+02   0.787E+02 0.629E+02 -.169E+02   -.954E+01 -.980E+01 0.514E+01
   -.630E+02 -.601E+02 0.213E+02   0.757E+02 0.729E+02 -.279E+02   -.103E+02 -.104E+02 0.538E+01
   -.635E+02 -.684E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.102E+02 -.107E+02 0.562E+01
   -.583E+02 -.691E+02 0.262E+02   0.704E+02 0.825E+02 -.332E+02   -.981E+01 -.108E+02 0.565E+01
   -.628E+02 -.637E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.527E+01
   -.312E+02 -.579E+02 -.793E+02   0.387E+02 0.671E+02 0.951E+02   -.604E+01 -.745E+01 -.128E+02
   -.161E+02 -.455E+02 -.105E+03   0.217E+02 0.533E+02 0.122E+03   -.453E+01 -.632E+01 -.143E+02
   -.330E+02 -.423E+02 -.818E+02   0.404E+02 0.503E+02 0.978E+02   -.594E+01 -.642E+01 -.129E+02
   -.310E+02 -.517E+02 -.890E+02   0.379E+02 0.599E+02 0.105E+03   -.560E+01 -.660E+01 -.132E+02
   -.315E+02 -.508E+02 -.881E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.352E+02 -.451E+02 -.929E+02   0.430E+02 0.536E+02 0.109E+03   -.627E+01 -.688E+01 -.131E+02
   -.289E+02 -.454E+02 -.861E+02   0.360E+02 0.533E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.297E+02 -.483E+02 -.849E+02   0.371E+02 0.562E+02 0.101E+03   -.596E+01 -.636E+01 -.128E+02
   0.346E+02 0.434E+02 0.898E+02   -.416E+02 -.514E+02 -.106E+03   0.567E+01 0.650E+01 0.131E+02
   0.313E+02 0.474E+02 0.838E+02   -.385E+02 -.552E+02 -.999E+02   0.582E+01 0.630E+01 0.130E+02
   0.411E+02 0.607E+02 0.897E+02   -.482E+02 -.702E+02 -.105E+03   0.572E+01 0.769E+01 0.121E+02
   0.319E+02 0.456E+02 0.892E+02   -.396E+02 -.534E+02 -.105E+03   0.628E+01 0.631E+01 0.129E+02
   0.252E+02 0.404E+02 0.891E+02   -.324E+02 -.483E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.306E+02 0.474E+02 0.788E+02   -.381E+02 -.552E+02 -.948E+02   0.606E+01 0.631E+01 0.130E+02
   0.273E+02 0.504E+02 0.895E+02   -.347E+02 -.583E+02 -.106E+03   0.600E+01 0.632E+01 0.130E+02
   0.280E+02 0.478E+02 0.918E+02   -.344E+02 -.580E+02 -.107E+03   0.516E+01 0.831E+01 0.123E+02
   -.103E+03 -.375E+01 0.998E+01   0.121E+03 0.543E+01 -.123E+02   -.145E+02 -.138E+01 0.188E+01
   -.593E+02 -.977E+01 -.829E+02   0.782E+02 0.104E+02 0.811E+02   -.154E+02 -.533E+00 0.156E+01
   -.103E+03 -.881E+00 0.106E+02   0.121E+03 0.286E+01 -.131E+02   -.142E+02 -.161E+01 0.205E+01
   -.103E+03 -.318E+01 0.519E+01   0.121E+03 0.501E+01 -.743E+01   -.142E+02 -.150E+01 0.178E+01
   -.101E+03 0.368E+00 0.930E+01   0.117E+03 -.243E+00 -.112E+02   -.129E+02 -.103E+00 0.154E+01
   -.103E+03 -.218E+01 0.963E+01   0.121E+03 0.358E+01 -.123E+02   -.143E+02 -.113E+01 0.216E+01
   -.987E+02 -.551E+00 0.960E+01   0.116E+03 0.212E+01 -.119E+02   -.141E+02 -.128E+01 0.187E+01
   -.101E+03 -.189E+01 0.105E+02   0.119E+03 0.378E+01 -.132E+02   -.141E+02 -.155E+01 0.215E+01
   0.106E+03 -.149E+01 -.816E+01   -.123E+03 -.245E+00 0.108E+02   0.142E+02 0.141E+01 -.210E+01
   0.104E+03 0.448E+01 -.982E+01   -.121E+03 -.636E+01 0.123E+02   0.141E+02 0.152E+01 -.196E+01
   0.104E+03 0.624E+01 -.109E+02   -.122E+03 -.778E+01 0.135E+02   0.143E+02 0.126E+01 -.213E+01
   0.102E+03 0.369E+01 -.631E+01   -.119E+03 -.581E+01 0.842E+01   0.137E+02 0.172E+01 -.168E+01
   0.930E+02 -.111E+02 -.126E+02   -.111E+03 0.896E+01 0.148E+02   0.143E+02 0.174E+01 -.175E+01
   0.997E+02 0.295E+01 -.122E+02   -.117E+03 -.486E+01 0.150E+02   0.141E+02 0.155E+01 -.219E+01
   0.980E+02 0.807E+01 -.133E+02   -.115E+03 -.100E+02 0.150E+02   0.137E+02 0.159E+01 -.134E+01
   0.100E+03 -.603E+00 -.626E+01   -.118E+03 -.523E+00 0.876E+01   0.146E+02 0.913E+00 -.199E+01
   -.702E+02 -.268E+02 -.289E+02   0.796E+02 0.302E+02 0.374E+02   -.761E+01 -.275E+01 -.696E+01
   -.623E+02 -.207E+02 -.515E+02   0.709E+02 0.271E+02 0.584E+02   -.693E+01 -.513E+01 -.561E+01
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   0.804E+01 0.794E+02 0.989E+02   -.831E+01 -.930E+02 -.119E+03   0.209E+00 0.111E+02 0.163E+02
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   -.680E+01 0.664E+02 0.785E+02   0.657E+01 -.805E+02 -.975E+02   0.180E+00 0.115E+02 0.153E+02
   -.331E+01 0.744E+02 0.929E+02   0.308E+01 -.883E+02 -.112E+03   0.176E+00 0.113E+02 0.156E+02
   -.362E+01 0.757E+02 0.883E+02   0.576E+01 -.879E+02 -.108E+03   -.172E+01 0.990E+01 0.161E+02
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   0.206E+02 -.491E+00 -.156E+03   -.261E+02 0.109E+01 0.181E+03   0.442E+01 -.499E+00 -.200E+02
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   0.103E+01 -.150E+02 0.150E+03   0.427E+01 0.162E+02 -.175E+03   -.429E+01 -.913E+00 0.202E+02
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   -.117E+02 -.425E+01 0.148E+03   0.171E+02 0.449E+01 -.173E+03   -.436E+01 -.183E+00 0.203E+02
   -.141E+02 -.811E+01 0.150E+03   0.197E+02 0.852E+01 -.175E+03   -.449E+01 -.325E+00 0.203E+02
   -.255E+02 -.197E+02 0.152E+03   0.297E+02 0.211E+02 -.177E+03   -.337E+01 -.112E+01 0.203E+02
   -.134E+02 -.711E+01 0.144E+03   0.187E+02 0.842E+01 -.169E+03   -.430E+01 -.105E+01 0.202E+02
   -.129E+02 -.652E+01 0.147E+03   0.179E+02 0.692E+01 -.172E+03   -.405E+01 -.316E+00 0.202E+02
   -.132E+02 -.116E+02 0.146E+03   0.184E+02 0.116E+02 -.172E+03   -.421E+01 -.212E-01 0.203E+02
   -.103E+03 0.384E+02 -.574E+01   0.123E+03 -.448E+02 0.926E+01   -.161E+02 0.522E+01 -.283E+01
   -.106E+03 0.407E+02 -.891E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.282E+01
   -.673E+02 0.126E+03 0.440E+02   0.882E+02 -.134E+03 -.413E+02   -.170E+02 0.623E+01 -.221E+01
   -.109E+03 0.419E+02 -.516E+01   0.129E+03 -.488E+02 0.874E+01   -.162E+02 0.561E+01 -.289E+01
   -.109E+03 0.413E+02 -.432E+01   0.129E+03 -.478E+02 0.772E+01   -.163E+02 0.527E+01 -.274E+01
   -.107E+03 0.425E+02 -.901E+01   0.127E+03 -.491E+02 0.124E+02   -.163E+02 0.536E+01 -.276E+01
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   0.116E+03 -.470E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.472E+01 0.245E+01
   0.110E+03 -.356E+02 0.452E+01   -.129E+03 0.419E+02 -.814E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.394E+02 0.714E+01   -.128E+03 0.460E+02 -.104E+02   0.163E+02 -.539E+01 0.266E+01
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   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.540E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.743E+02 0.454E+02 -.772E+02   -.882E+02 -.520E+02 0.908E+02   0.112E+02 0.532E+01 -.110E+02
   -.306E+02 -.205E+02 -.152E+02   0.309E+02 0.198E+02 0.158E+02   -.115E+00 0.701E+00 -.325E+00
 -----------------------------------------------------------------------------------------------
   0.138E+00 -.171E+01 0.150E+01   0.142E-12 0.419E-12 -.329E-12   0.388E+00 0.101E+01 -.103E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60164      2.72676      4.97508         0.002638      0.013716     -0.007355
      1.60854     -1.00064     11.88516        -0.002453     -0.000925      0.002395
      1.85973     10.11151      4.95441         0.012087     -0.005742      0.001136
     -0.22651      6.48388     11.87414        -0.012066     -0.006227      0.000855
     10.92756      2.64909      4.98981         0.000671     -0.000041      0.001613
      8.95143     -0.96213     11.85088         0.003241      0.009361     -0.005773
      9.09880     10.12769      4.99102        -0.008318     -0.005554      0.002237
      7.20724      6.46163     11.84171         0.015555     -0.008026      0.002731
     -0.06701      1.22725      1.92111        -0.002659     -0.003840      0.006488
     -2.03759     -2.43384      8.79697         0.000151      0.001023     -0.000136
     -1.86930      8.70494      1.87727         0.000753     -0.002868      0.001371
     -3.84753      5.08524      8.77682         0.002385     -0.000381     -0.004452
      7.27348      1.22764      1.91998         0.002472      0.000108      0.001602
      5.29617     -2.40718      8.82061         0.000961      0.000788      0.004669
      5.46996      8.73354      1.89123         0.000605     -0.000559     -0.001689
      3.48320      5.02080      8.76727         0.002470     -0.010967      0.002742
      1.85154     -5.25400     12.34351        -0.003375     -0.001754      0.004247
      2.03421      5.95036      5.47038         0.000007      0.001428     -0.000331
      0.05587      2.29421     12.33843         0.000048     -0.000522     -0.000509
     11.18740     -1.59405      5.45761         0.000114     -0.000320     -0.000591
      9.20398     -5.19859     12.34807        -0.001291      0.001275     -0.001577
      9.36276      5.93582      5.46126         0.002291      0.000132      0.000552
      7.38024      2.28272     12.34184        -0.000807     -0.000384     -0.000547
     -0.29717      5.45070      1.41692         0.000963     -0.001852     -0.002904
     -2.27919      1.81233      8.29923         0.001142     -0.000312      0.001780
     -2.12666     12.95708      1.38669        -0.002576     -0.002301      0.000686
     -4.09181      9.30124      8.30026        -0.000228      0.000866     -0.000694
      7.02080      5.44424      1.42769         0.000198     -0.000564     -0.000598
      5.04343      1.78367      8.30182         0.001699     -0.002547     -0.003771
      5.22504     12.96472      1.41863        -0.001950      0.001267     -0.000225
      3.23971      9.36164      8.26757         0.003352      0.003734      0.000586
      3.82976      5.40044      1.17226        -0.001944     -0.003084      0.001562
      1.84191      1.76392      8.06159         0.002162     -0.001302     -0.002414
      2.02960     12.89957      1.17070         0.001351      0.003765      0.002336
      0.03136      9.28739      8.04046         0.000994      0.001310      0.005231
     11.15943      5.39686      1.16929         0.001401      0.000143     -0.001834
      9.18574      1.74775      8.06228         0.004731      0.001404     -0.002221
      9.34478     12.91581      1.16252        -0.003183      0.002177     -0.001663
      7.36824      9.24439      8.05974         0.000573      0.008281     -0.003293
     -0.28739     -1.50762      5.71791        -0.000441     -0.000688      0.002456
     -2.26871     -5.17011     12.56613         0.001430     -0.001417      0.002563
     -2.09466      5.98983      5.70389         0.000563      0.004272     -0.001929
     -4.07447      2.33694     12.58285        -0.000245     -0.006213     -0.001925
      7.11605     -1.53044      5.71511         0.000671     -0.001445     -0.005336
      5.03118     -5.17072     12.60322        -0.003694      0.001387      0.000394
      5.22870      5.98504      5.71260         0.000961      0.000158     -0.001707
      3.24883      2.34008     12.58200        -0.001197      0.000365     -0.001742
      3.77113      2.42917      1.05765        -0.008358     -0.007476      0.001297
      1.74541     -1.22335      8.03006         0.003947     -0.007186     -0.001423
      1.97541      9.92501      1.07332         0.000727     -0.001969     -0.000339
     -0.01680      6.29899      7.95659         0.001218      0.000178     -0.000472
     11.09624      2.40106      1.08229        -0.000146      0.000599     -0.001225
      9.17072     -1.23058      7.96657         0.003604      0.000166     -0.001495
      9.30243      9.92697      1.07423         0.000764      0.002045     -0.003019
      7.31474      6.26834      7.95577         0.000269      0.001995     -0.000057
     -0.23106      1.47000      5.80865         0.005800      0.000233     -0.007791
     -2.22307     -2.18894     12.67812         0.001799      0.000254      0.000652
     -2.04893      8.96838      5.80510         0.001571      0.004324      0.004524
     -4.02360      5.31394     12.67735        -0.003299     -0.002338      0.004165
      7.09061      1.45127      5.81498         0.002488     -0.000827     -0.001851
      5.09879     -2.19332     12.69119         0.000009      0.002505     -0.000856
      5.29463      8.96891      5.79824         0.008745     -0.001309     -0.004959
      3.29166      5.31724     12.68239        -0.008731      0.014538      0.004395
      3.62039     -0.19582      2.67190        -0.003120     -0.004090      0.001886
      1.63179     -3.85311      9.63656        -0.002654      0.003342      0.001861
      1.83280      7.31808      2.74322         0.001232     -0.002236     -0.000993
     -0.15110      3.69237      9.62343        -0.008781     -0.001175      0.000304
     10.95637     -0.20593      2.74596        -0.005381     -0.001942     -0.004945
      8.98343     -3.84164      9.60578         0.004304      0.004285     -0.000334
      9.15708      7.31527      2.74307         0.003234      0.001001      0.005640
      7.17398      3.65760      9.62483        -0.000457     -0.003945     -0.001004
     -0.09169      4.07485      4.13636        -0.003124      0.000682     -0.005660
     -2.07518      0.42293     11.01223        -0.002533      0.003380      0.004413
     -1.95479     11.56629      4.10637         0.009315      0.001636      0.011452
     -3.87933      7.92448     11.01245         0.001238     -0.001657     -0.000935
      7.22713      4.06259      4.14472         0.000060     -0.000540     -0.000645
      5.24723      0.41381     11.02087        -0.002729      0.000232     -0.002535
      5.48113     11.57351      4.12504        -0.005854      0.000563     -0.002895
      3.40116      7.93235     11.02908        -0.004771      0.000367      0.002576
     -1.79940     -1.97680      5.84173        -0.001355     -0.000416     -0.003548
     -3.79755     -5.62035     12.70054         0.000013      0.001619     -0.002543
     -3.61978      5.54687      5.84185         0.001665      0.002459     -0.001620
     -5.60140      1.89619     12.71942        -0.000536     -0.000202     -0.001191
      5.59880     -2.02216      5.87430         0.000720      0.000506      0.003607
      3.51719     -5.63761     12.73417        -0.003664      0.003556      0.005035
      3.69996      5.54751      5.85391         0.000991     -0.000579     -0.000902
      1.72295      1.90024     12.71924        -0.000236     -0.000080     -0.000472
      5.35594      5.83993      1.03719        -0.000436     -0.003333      0.003485
      3.37547      2.17837      7.92461         0.000340      0.000097     -0.001289
      3.55303     13.34681      1.04556        -0.003649     -0.000214      0.000386
      1.56755      9.70950      7.91218        -0.000477      0.002792      0.004699
     12.68523      5.84031      1.03324         0.000405      0.001593     -0.002459
     10.70532      2.20724      7.91215        -0.001281      0.001410      0.001642
     10.86810     13.36597      1.01001        -0.002954     -0.001165     -0.004591
      8.89146      9.69148      7.92566        -0.000093     -0.001112     -0.001586
      3.88730      1.36597      2.28757        -0.007184     -0.000320      0.003578
      1.83542     -2.26287      9.26501        -0.002265      0.002633     -0.002299
      2.10033      8.88301      2.31303         0.001947     -0.000967     -0.003073
      0.10258      5.26426      9.20438         0.001575     -0.000256     -0.002914
     11.22380      1.36191      2.31937        -0.000728      0.000021      0.000636
      9.28295     -2.28336      9.20140         0.005523      0.005258      0.000370
      9.42003      8.88231      2.31283        -0.000654     -0.000472     -0.000718
      7.44069      5.22155      9.19153         0.000604     -0.000741     -0.000022
     -0.34767      2.50775      4.56546        -0.001321     -0.001599      0.003396
     -2.34123     -1.14314     11.44186         0.003234     -0.004001      0.002565
     -2.18764     10.01647      4.56041         0.001325      0.003329      0.000904
     -4.15966      6.36388     11.44677         0.001144     -0.003073     -0.002434
      6.96558      2.49605      4.57765         0.001552      0.000784      0.000222
      4.97389     -1.15026     11.45300        -0.000157      0.002388      0.000163
      5.18779     10.01439      4.55993        -0.000656     -0.001162     -0.000640
      3.17882      6.37498     11.43803        -0.003364     -0.002542      0.000312
      5.03403      2.33312      0.10896        -0.002796     -0.007835      0.002440
      3.05181     -1.34074      7.11623        -0.004916     -0.006592      0.006378
      3.23491      9.86124      0.11155        -0.001342      0.000445     -0.001325
      1.25138      6.22381      7.00360         0.000877     -0.000423      0.000372
     12.34606      2.28660      0.09976        -0.002689     -0.000795      0.000699
     10.41870     -1.32734      6.99587         0.000364      0.003404      0.002319
     10.56424      9.84500      0.11587        -0.000658      0.000818      0.000132
      8.56989      6.20035      6.98962        -0.002233     -0.001002      0.000688
     -1.48900      1.54671      6.76950         0.001212      0.000814      0.000735
     -3.48385     -2.11981     13.64050         0.000182     -0.004086     -0.003137
     -3.30532      9.04910      6.76618         0.005372      0.003498      0.000578
     -5.28870      5.38463     13.63349         0.001573     -0.002553     -0.004902
      5.82100      1.51065      6.76630         0.001971     -0.001955     -0.001743
      3.84557     -2.12447     13.65874        -0.000762      0.001681      0.000846
      4.02637      9.06404      6.75281        -0.004064      0.002059      0.004817
      2.02968      5.41445     13.63376         0.000385     -0.004133     -0.004304
      4.85505     -1.08484      2.12037        -0.003774     -0.002288     -0.000971
      2.87821     -4.67389      8.97262         0.000346     -0.003506      0.005898
      3.05870      6.44454      2.12120         0.000337     -0.001760      0.005145
      1.08697      2.83936      8.98841         0.002681     -0.002907      0.000947
     12.18313     -1.07376      2.11505         0.000894     -0.001750      0.000001
     10.19307     -4.74726      9.00878        -0.000238      0.001134     -0.001918
     10.38400      6.43906      2.11799         0.000037      0.000963     -0.000193
      8.40417      2.78155      9.01431         0.001343      0.003618      0.002585
     -1.32300      4.94292      4.75679         0.002898      0.004431     -0.002581
     -3.30721      1.28838     11.63588        -0.000223     -0.000480      0.001123
     -3.09727     12.49040      4.77141        -0.000289      0.005667     -0.000331
     -5.10205      8.81326     11.62614        -0.002102     -0.001626      0.002317
      5.99432      4.93009      4.76912        -0.000550     -0.000502     -0.001092
      4.02193      1.29528     11.63455         0.002836      0.001541     -0.005961
      4.27955     12.47536      4.75535        -0.000236     -0.003189      0.001139
      2.20750      8.81301     11.65185        -0.004976      0.001837      0.004839
      3.68760     -0.20679      4.29680        -0.003303     -0.002077      0.002290
      1.73551     -3.92550     11.22823        -0.004604     -0.000989      0.007493
      1.91968      7.27906      4.34292        -0.000973      0.001293      0.000519
     -0.06101      3.63296     11.22107         0.000415     -0.000160     -0.000928
     11.04443     -0.25934      4.34230        -0.000645      0.001589      0.000618
      9.03398     -3.90806     11.20773        -0.000777      0.000949     -0.000322
      9.24530      7.27048      4.34127        -0.000904      0.001609     -0.004688
      7.25124      3.61892     11.22417        -0.001010      0.000560     -0.001086
     -0.17415      4.11577      2.53694         0.000609     -0.000707      0.000809
     -2.15709      0.47434      9.41439        -0.000068     -0.001276     -0.002015
     -2.02300     11.62960      2.51850        -0.004890      0.000108     -0.015142
     -3.95935      7.96541      9.41509        -0.001038     -0.000513     -0.001078
      7.13591      4.10731      2.54641         0.002758      0.000043      0.000006
      5.16607      0.45081      9.42139         0.000772     -0.000199     -0.001209
      5.37987     11.62586      2.52878        -0.003254     -0.001062      0.005187
      3.40042      8.03624      9.43076         0.002363      0.005260      0.001905
      3.66926      3.88979      1.75756        -0.000822     -0.001190      0.004265
      1.65398      0.26405      8.66898         0.000166      0.000063     -0.002751
      1.85973     11.39787      1.76290        -0.001362     -0.003432     -0.000366
     -0.13243      7.78110      8.62762         0.002649     -0.000544      0.001719
     11.01536      3.88001      1.74367         0.001720      0.000043      0.000573
      9.06103      0.23711      8.65269         0.000269      0.005702      0.001391
      9.19828     11.40731      1.74530        -0.001609      0.000087     -0.002419
      7.20204      7.73884      8.64839        -0.000721     -0.003817     -0.000085
     -0.12216     -0.00602      5.12671        -0.000315      0.004061     -0.000791
     -2.12149     -3.66101     11.98519         0.004496     -0.002525     -0.001360
     -1.93365      7.50132      5.11936         0.002942      0.003898      0.000327
     -3.90819      3.84425     11.99562         0.000158     -0.000639     -0.001206
      7.20678     -0.02177      5.12571         0.003645     -0.000419     -0.000841
      5.20128     -3.67167     12.00909        -0.002203     -0.000031      0.000797
      5.38832      7.49288      5.12576         0.000057      0.001239      0.000178
      3.40305      3.85238     11.99383        -0.001296     -0.002601     -0.005126
      1.31259      4.54376      4.73268         0.002640      0.002072      0.000361
     -0.66945      0.88832     11.60536         0.000330     -0.000643      0.000449
     -0.49613     11.99580      4.67857        -0.003541      0.001838     -0.009285
     -2.47050      8.37435     11.61139        -0.001407     -0.002132     -0.001977
      8.63576      4.52882      4.72906         0.001275      0.001322      0.001347
      6.65740      0.87404     11.60785         0.000680      0.002026      0.000069
      6.89330     12.02093      4.71650        -0.001259      0.002129      0.002004
      4.83921      8.41236     11.59382        -0.001254      0.001958      0.004983
      2.21039     -0.67607      2.12427        -0.002100     -0.003620     -0.001279
      0.23480     -4.33214      9.03773        -0.000465      0.000524      0.003212
      0.42350      6.85598      2.15572         0.002470     -0.002055     -0.002427
     -1.55438      3.21975      9.03230         0.002401     -0.000291      0.001310
      9.54751     -0.66290      2.15259         0.002190      0.001022      0.000269
      7.56757     -4.28164      9.01188         0.001327      0.005092     -0.004270
      7.74726      6.85076      2.15927         0.000078      0.000883      0.000911
      5.76757      3.19294      9.03043         0.002412     -0.001964     -0.002028
      1.17129      1.76946      6.57729         0.000644      0.002110     -0.000107
     -0.82435     -1.88769     13.45153        -0.000689     -0.002700      0.003730
     -0.64731      9.31050      6.55762         0.004119      0.001958      0.004439
     -2.62967      5.63282     13.45448        -0.001655     -0.002588     -0.002491
      8.48553      1.75625      6.59031         0.001878      0.003115      0.000753
      6.50468     -1.89021     13.44976         0.001129      0.000254      0.000525
      6.68497      9.27206      6.58177        -0.001753     -0.000280     -0.002119
      4.68754      5.64867     13.44209        -0.003900      0.001560     -0.000787
      2.37328      2.11308      0.29162        -0.002592     -0.001300      0.001787
      0.39022     -1.53429      7.19772        -0.000159     -0.001196     -0.000507
      0.57578      9.61704      0.30543        -0.001402     -0.001306      0.000882
     -1.40807      5.97689      7.18137         0.002752      0.001841      0.001001
      9.69772      2.09388      0.31378         0.001798      0.002068      0.003936
      7.77600     -1.54085      7.19675         0.003257      0.001864      0.002630
      7.90301      9.62610      0.30152         0.001057      0.000853     -0.002272
      5.91117      5.96290      7.19182         0.000680     -0.000613      0.000153
      3.85279     -1.58054      5.49182         0.001741     -0.001623     -0.000848
 -----------------------------------------------------------------------------------
    total drift:                                0.022806     -0.059775      0.002146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19276899 eV

  energy  without entropy=    -2095.16455951  energy(sigma->0) =    -2095.17866425

 d Force = 0.1517366E-03[ 0.127E-03, 0.177E-03]  d Energy = 0.1539812E-03-0.224E-05
 d Force =-0.4631669E-01[-0.466E-01,-0.461E-01]  d Ewald  =-0.4631637E-01-0.317E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9432: real time      2.9544


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.287E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7112
 eigenvalue spectrum of G is  1.8894  0.1965  0.0476


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0959
    FEWALD:  cpu time      0.0126: real time      0.0127
    ORTHCH:  cpu time      0.7370: real time      0.7405
    POTLOK:  cpu time      2.9320: real time      2.9440
    EDDIAG:  cpu time     82.9150: real time     83.3574
    CHARGE:  cpu time      0.2682: real time      0.2694
 writing wavefunctions
     LOOP+:  cpu time   1797.8320: real time   1814.8162


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2443
    SETDIJ:  cpu time      2.6876: real time      2.6982
    TRIAL :  cpu time     85.4147: real time     85.8818
    CORREC:  cpu time    125.4038: real time    127.0005
    CHARGE:  cpu time      3.3360: real time      3.3521
    --------------------------------------------
      LOOP:  cpu time    217.1002: real time    219.1922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5858088E-03  (-0.5305320E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857123 magnetization       3.5727421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.65512745
  -exchange      EXHF   =      4799.98761670
  -V(xc)+E(xc)   XCENC  =      1967.01379384
  PAW double counting   =    318908.35406845  -318030.84170405
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21765821
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19218264 eV

  energy without entropy =    -2095.16397317  energy(sigma->0) =    -2095.17807790
  exchange ACFDT corr.  =        -0.62331874  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3015: real time      0.3031
    SETDIJ:  cpu time      2.6938: real time      2.7044
    TRIAL :  cpu time     85.2040: real time     85.6712
    CORREC:  cpu time     86.3902: real time     86.8956
    CHARGE:  cpu time      0.2591: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    174.8991: real time    175.8887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5347984E-03  (-0.1092033E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857016 magnetization       3.5727325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.66663764
  -exchange      EXHF   =      4799.98744676
  -V(xc)+E(xc)   XCENC  =      1967.01377265
  PAW double counting   =    318908.84738041  -318031.33586368
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20564401
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19271744 eV

  energy without entropy =    -2095.16450796  energy(sigma->0) =    -2095.17861270
  exchange ACFDT corr.  =        -0.62337632  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2431
    SETDIJ:  cpu time      2.6940: real time      2.7046
    TRIAL :  cpu time     85.7494: real time     86.2147
    CORREC:  cpu time     86.3141: real time     86.7818
    CHARGE:  cpu time      0.2592: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.2598: real time    176.2078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092077E-03  (-0.1773212E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857267 magnetization       3.5727296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.66749891
  -exchange      EXHF   =      4799.98769682
  -V(xc)+E(xc)   XCENC  =      1967.01383889
  PAW double counting   =    318909.27177833  -318031.75963906
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20583081
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19282665 eV

  energy without entropy =    -2095.16461717  energy(sigma->0) =    -2095.17872191
  exchange ACFDT corr.  =        -0.62335982  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2443
    SETDIJ:  cpu time      2.6964: real time      2.7072
    TRIAL :  cpu time     85.4033: real time     85.8649
    CORREC:  cpu time     86.3493: real time     86.8083
    CHARGE:  cpu time      0.2631: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    174.9560: real time    175.8986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772921E-04  (-0.4195779E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857306 magnetization       3.5727246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.66636743
  -exchange      EXHF   =      4799.98771859
  -V(xc)+E(xc)   XCENC  =      1967.01383934
  PAW double counting   =    318909.20648872  -318031.69449703
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20685465
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19284438 eV

  energy without entropy =    -2095.16463490  energy(sigma->0) =    -2095.17873964
  exchange ACFDT corr.  =        -0.62334850  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2434
    SETDIJ:  cpu time      2.6947: real time      2.7056
    TRIAL :  cpu time     85.7536: real time     86.2013
    CORREC:  cpu time     86.4179: real time     86.8810
    CHARGE:  cpu time      0.2629: real time      0.2642
    --------------------------------------------
      LOOP:  cpu time    175.3721: real time    176.3086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4189823E-05  (-0.1099270E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857330 magnetization       3.5727213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.66734511
  -exchange      EXHF   =      4799.98777064
  -V(xc)+E(xc)   XCENC  =      1967.01385604
  PAW double counting   =    318909.20104404  -318031.68901582
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20598644
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19284857 eV

  energy without entropy =    -2095.16463909  energy(sigma->0) =    -2095.17874383
  exchange ACFDT corr.  =        -0.62334379  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2432
    SETDIJ:  cpu time      2.6945: real time      2.7053
    TRIAL :  cpu time     87.0499: real time     87.5295
    CORREC:  cpu time     86.2537: real time     86.7377
    CHARGE:  cpu time      0.2625: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    176.5035: real time    177.4937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099450E-05  (-0.3724427E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857367 magnetization       3.5727201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.66793943
  -exchange      EXHF   =      4799.98781145
  -V(xc)+E(xc)   XCENC  =      1967.01386913
  PAW double counting   =    318909.25856154  -318031.74648499
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20549545
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19284967 eV

  energy without entropy =    -2095.16464019  energy(sigma->0) =    -2095.17874493
  exchange ACFDT corr.  =        -0.62333954  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2421
    SETDIJ:  cpu time      2.6953: real time      2.7070
    TRIAL :  cpu time     85.7003: real time     86.1841
    CORREC:  cpu time     87.8115: real time     88.2843
    EDDIAG:  cpu time     82.9197: real time     83.3610
    CHARGE:  cpu time      0.2869: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time    259.6651: real time    261.0794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3716968E-06  (-0.1544738E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857385 magnetization       3.5727196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58268153
  -Hartree energ DENC   =    -27113.66770105
  -exchange      EXHF   =      4799.98778479
  -V(xc)+E(xc)   XCENC  =      1967.01385445
  PAW double counting   =    318909.30393376  -318031.79186942
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20568363
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19285004 eV

  energy without entropy =    -2095.16464056  energy(sigma->0) =    -2095.17874530
  exchange ACFDT corr.  =        -0.62333544  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9401


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0982       3  -5.2809       4  -5.1672       5  -5.1296
       6  -5.1739       7  -5.1366       8  -5.2702       9  -5.2536      10  -5.1530
      11  -5.1701      12  -5.0962      13  -5.1937      14  -5.2088      15  -5.1142
      16  -5.2696      17 -70.7247      18 -70.7501      19 -70.6992      20 -70.7319
      21 -71.2003      22 -70.6954      23 -70.7076      24 -70.7340      25 -70.6937
      26 -70.8872      27 -70.7358      28 -70.7025      29 -70.7398      30 -70.7822
      31 -71.0745      32 -81.9817      33 -82.0298      34 -82.0857      35 -82.0963
      36 -82.0053      37 -81.9667      38 -82.0280      39 -82.0202      40 -82.0975
      41 -82.0795      42 -81.9732      43 -81.9513      44 -82.0679      45 -82.1527
      46 -81.9912      47 -81.9817      48 -82.0575      49 -82.1348      50 -81.9669
      51 -81.9916      52 -82.1396      53 -81.9933      54 -81.9560      55 -81.9619
      56 -81.9812      57 -81.9794      58 -82.0884      59 -82.0148      60 -82.0006
      61 -81.9867      62 -82.0449      63 -82.1253      64 -82.0197      65 -81.6578
      66 -81.6298      67 -81.6209      68 -81.6590      69 -81.8192      70 -81.6081
      71 -81.6216      72 -81.6289      73 -81.5784      74 -82.0583      75 -81.6569
      76 -81.6185      77 -81.6243      78 -81.6656      79 -82.2788      80 -63.4570
      81 -63.6246      82 -63.3787      83 -63.3920      84 -63.8172      85 -63.5173
      86 -63.4348      87 -63.3824      88 -63.3959      89 -63.4480      90 -63.4799
      91 -63.5999      92 -63.4224      93 -63.3798      94 -63.4972      95 -63.4280
      96 -64.5094      97 -64.3302      98 -64.2407      99 -64.2369     100 -64.3112
     101 -64.3601     102 -64.2158     103 -64.2348     104 -64.2422     105 -64.2101
     106 -64.5594     107 -64.2727     108 -64.2416     109 -64.2469     110 -64.2952
     111 -64.6590     112 -63.3810     113 -63.8653     114 -63.2987     115 -63.3439
     116 -63.7177     117 -63.3465     118 -63.2937     119 -63.2973     120 -63.3064
     121 -63.3307     122 -63.3755     123 -63.4142     124 -63.3497     125 -63.3080
     126 -63.4836     127 -63.4063     128 -64.3893     129 -64.1995     130 -64.1230
     131 -64.1485     132 -64.1596     133 -64.2385     134 -64.1233     135 -64.1080
     136 -64.1122     137 -64.0824     138 -64.4319     139 -64.1867     140 -64.1284
     141 -64.1173     142 -64.2085     143 -64.5656     144 -64.2950     145 -63.1037
     146 -63.1161     147 -63.0818     148 -63.1145     149 -63.4474     150 -63.0632
     151 -63.0942     152 -63.1048     153 -63.0472     154 -63.4024     155 -63.1055
     156 -63.0786     157 -63.1013     158 -63.1297     159 -64.0948     160 -64.1831
     161 -64.2616     162 -64.1778     163 -64.1772     164 -64.2223     165 -64.1454
     166 -64.1381     167 -64.1528     168 -64.2014     169 -64.1714     170 -64.1640
     171 -64.1289     172 -64.2165     173 -64.2187     174 -64.1574     175 -64.1991
     176 -63.1006     177 -63.0373     178 -64.3571     179 -63.1252     180 -63.0613
     181 -63.0759     182 -63.1183     183 -64.5850     184 -63.3968     185 -63.1063
     186 -63.0889     187 -63.0589     188 -63.1176     189 -63.3476     190 -63.0510
     191 -63.0983     192 -64.2407     193 -64.2135     194 -64.3077     195 -64.2930
     196 -64.2182     197 -64.2150     198 -64.2635     199 -64.3073     200 -64.3010
     201 -64.3771     202 -64.1927     203 -64.2016     204 -64.3719     205 -64.2804
     206 -64.1935     207 -64.2088     208 -42.7013



 E-fermi :  -1.2477     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2290636572

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8152      1.00000
      2     -23.7515      1.00000
      3     -23.7173      1.00000
      4     -23.6959      1.00000
      5     -23.5932      1.00000
      6     -23.5843      1.00000
      7     -23.5552      1.00000
      8     -23.5502      1.00000
      9     -23.4658      1.00000
     10     -23.3750      1.00000
     11     -23.3373      1.00000
     12     -23.2868      1.00000
     13     -23.2716      1.00000
     14     -23.2544      1.00000
     15     -23.2461      1.00000
     16     -23.2251      1.00000
     17     -23.0492      1.00000
     18     -23.0286      1.00000
     19     -23.0127      1.00000
     20     -22.9967      1.00000
     21     -22.9898      1.00000
     22     -22.9832      1.00000
     23     -22.9625      1.00000
     24     -22.9578      1.00000
     25     -22.9518      1.00000
     26     -22.9454      1.00000
     27     -22.9304      1.00000
     28     -22.9264      1.00000
     29     -22.7011      1.00000
     30     -22.6203      1.00000
     31     -22.5771      1.00000
     32     -22.5487      1.00000
     33     -22.4486      1.00000
     34     -22.3991      1.00000
     35     -22.3686      1.00000
     36     -22.3446      1.00000
     37     -22.3389      1.00000
     38     -22.3369      1.00000
     39     -22.3157      1.00000
     40     -22.3103      1.00000
     41     -22.2979      1.00000
     42     -22.2891      1.00000
     43     -22.2748      1.00000
     44     -22.2606      1.00000
     45     -22.1379      1.00000
     46     -21.9738      1.00000
     47     -21.9384      1.00000
     48     -21.9060      1.00000
     49     -21.8619      1.00000
     50     -21.8560      1.00000
     51     -21.8536      1.00000
     52     -21.8293      1.00000
     53     -21.8210      1.00000
     54     -21.8178      1.00000
     55     -21.8155      1.00000
     56     -21.8138      1.00000
     57     -21.8071      1.00000
     58     -21.7999      1.00000
     59     -21.7968      1.00000
     60     -21.7901      1.00000
     61     -21.7865      1.00000
     62     -21.7779      1.00000
     63     -21.7612      1.00000
     64     -21.7544      1.00000
     65     -21.7484      1.00000
     66     -21.7437      1.00000
     67     -21.7372      1.00000
     68     -21.5981      1.00000
     69     -21.5806      1.00000
     70     -21.5174      1.00000
     71     -21.4939      1.00000
     72     -21.4791      1.00000
     73     -21.4476      1.00000
     74     -21.4348      1.00000
     75     -21.4116      1.00000
     76     -21.4015      1.00000
     77     -21.3833      1.00000
     78     -21.3721      1.00000
     79     -21.3638      1.00000
     80     -21.3558      1.00000
     81     -21.3239      1.00000
     82     -21.3165      1.00000
     83     -21.2878      1.00000
     84     -21.2854      1.00000
     85     -21.2780      1.00000
     86     -21.2650      1.00000
     87     -21.2342      1.00000
     88     -21.1525      1.00000
     89     -21.1435      1.00000
     90     -21.0870      1.00000
     91     -21.0802      1.00000
     92     -21.0696      1.00000
     93     -21.0480      1.00000
     94     -21.0461      1.00000
     95     -21.0293      1.00000
     96     -21.0115      1.00000
     97     -21.0006      1.00000
     98     -20.9870      1.00000
     99     -20.9818      1.00000
    100     -20.9745      1.00000
    101     -20.9704      1.00000
    102     -20.9614      1.00000
    103     -20.9541      1.00000
    104     -20.9529      1.00000
    105     -20.9318      1.00000
    106     -20.9153      1.00000
    107     -20.9135      1.00000
    108     -20.9054      1.00000
    109     -20.8954      1.00000
    110     -20.8855      1.00000
    111     -20.8792      1.00000
    112     -20.8762      1.00000
    113     -20.8718      1.00000
    114     -20.8701      1.00000
    115     -20.8342      1.00000
    116     -20.8218      1.00000
    117     -20.7331      1.00000
    118     -20.7271      1.00000
    119     -20.6962      1.00000
    120     -20.6847      1.00000
    121     -20.6550      1.00000
    122     -20.6491      1.00000
    123     -20.5447      1.00000
    124     -20.5422      1.00000
    125     -20.5217      1.00000
    126     -20.5133      1.00000
    127     -20.4829      1.00000
    128     -20.4750      1.00000
    129     -13.5583      1.00000
    130     -13.5532      1.00000
    131     -13.5484      1.00000
    132     -13.5411      1.00000
    133     -13.5312      1.00000
    134     -13.5304      1.00000
    135     -13.5224      1.00000
    136     -13.5172      1.00000
    137     -13.5119      1.00000
    138     -13.5004      1.00000
    139     -13.4973      1.00000
    140     -13.4909      1.00000
    141     -13.4852      1.00000
    142     -13.4830      1.00000
    143     -13.4764      1.00000
    144     -13.4749      1.00000
    145     -13.4631      1.00000
    146     -13.4576      1.00000
    147     -13.4552      1.00000
    148     -13.4536      1.00000
    149     -13.4488      1.00000
    150     -13.4480      1.00000
    151     -13.4353      1.00000
    152     -13.4291      1.00000
    153     -13.4254      1.00000
    154     -13.4244      1.00000
    155     -13.4185      1.00000
    156     -13.4168      1.00000
    157     -13.4083      1.00000
    158     -13.4073      1.00000
    159     -13.3948      1.00000
    160     -13.3943      1.00000
    161     -13.3904      1.00000
    162     -13.3850      1.00000
    163     -13.3844      1.00000
    164     -13.3793      1.00000
    165     -13.3757      1.00000
    166     -13.3735      1.00000
    167     -13.3710      1.00000
    168     -13.3705      1.00000
    169     -13.3560      1.00000
    170     -13.3528      1.00000
    171     -13.3500      1.00000
    172     -13.3374      1.00000
    173     -13.3340      1.00000
    174     -13.3200      1.00000
    175     -13.3041      1.00000
    176     -13.3003      1.00000
    177     -11.5755      1.00000
    178     -11.4692      1.00000
    179     -11.3958      1.00000
    180     -11.3697      1.00000
    181     -10.9636      1.00000
    182     -10.9546      1.00000
    183     -10.8619      1.00000
    184     -10.8376      1.00000
    185     -10.8210      1.00000
    186     -10.8035      1.00000
    187     -10.7505      1.00000
    188     -10.7174      1.00000
    189     -10.6781      1.00000
    190     -10.6043      1.00000
    191     -10.5693      1.00000
    192     -10.5217      1.00000
    193     -10.2145      1.00000
    194     -10.1579      1.00000
    195     -10.1250      1.00000
    196     -10.0995      1.00000
    197     -10.0406      1.00000
    198     -10.0015      1.00000
    199      -9.9663      1.00000
    200      -9.9628      1.00000
    201      -9.9320      1.00000
    202      -9.8329      1.00000
    203      -9.8043      1.00000
    204      -9.7731      1.00000
    205      -9.5441      1.00000
    206      -9.4759      1.00000
    207      -9.3123      1.00000
    208      -9.2647      1.00000
    209      -9.0644      1.00000
    210      -9.0384      1.00000
    211      -9.0224      1.00000
    212      -8.9327      1.00000
    213      -8.8909      1.00000
    214      -8.8442      1.00000
    215      -8.8352      1.00000
    216      -8.8077      1.00000
    217      -8.8062      1.00000
    218      -8.7816      1.00000
    219      -8.7596      1.00000
    220      -8.7441      1.00000
    221      -8.6404      1.00000
    222      -8.5754      1.00000
    223      -8.4732      1.00000
    224      -8.4027      1.00000
    225      -8.3553      1.00000
    226      -8.1986      1.00000
    227      -8.1867      1.00000
    228      -8.1431      1.00000
    229      -8.0594      1.00000
    230      -8.0362      1.00000
    231      -7.9924      1.00000
    232      -7.9828      1.00000
    233      -7.9718      1.00000
    234      -7.9470      1.00000
    235      -7.9121      1.00000
    236      -7.9005      1.00000
    237      -7.8893      1.00000
    238      -7.8618      1.00000
    239      -7.8390      1.00000
    240      -7.8206      1.00000
    241      -7.8050      1.00000
    242      -7.7853      1.00000
    243      -7.7726      1.00000
    244      -7.7166      1.00000
    245      -7.7131      1.00000
    246      -7.6907      1.00000
    247      -7.6646      1.00000
    248      -7.6381      1.00000
    249      -7.5907      1.00000
    250      -7.5540      1.00000
    251      -7.5384      1.00000
    252      -7.5260      1.00000
    253      -7.5153      1.00000
    254      -7.4696      1.00000
    255      -7.4470      1.00000
    256      -7.4035      1.00000
    257      -7.3976      1.00000
    258      -7.3919      1.00000
    259      -7.3422      1.00000
    260      -7.3322      1.00000
    261      -7.2827      1.00000
    262      -7.1991      1.00000
    263      -6.8874      1.00000
    264      -6.8548      1.00000
    265      -6.8338      1.00000
    266      -6.8004      1.00000
    267      -6.7749      1.00000
    268      -6.7699      1.00000
    269      -6.7434      1.00000
    270      -6.7364      1.00000
    271      -6.7012      1.00000
    272      -6.6944      1.00000
    273      -6.6771      1.00000
    274      -6.6543      1.00000
    275      -6.6404      1.00000
    276      -6.5979      1.00000
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    278      -6.5681      1.00000
    279      -6.5502      1.00000
    280      -6.5439      1.00000
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    282      -6.4840      1.00000
    283      -6.4644      1.00000
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    286      -6.3987      1.00000
    287      -6.3868      1.00000
    288      -6.3701      1.00000
    289      -6.3598      1.00000
    290      -6.3143      1.00000
    291      -6.2888      1.00000
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    293      -6.2482      1.00000
    294      -6.2227      1.00000
    295      -6.2053      1.00000
    296      -6.1852      1.00000
    297      -6.1805      1.00000
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    299      -6.1419      1.00000
    300      -6.1268      1.00000
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    318      -5.5726      1.00000
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    488      -2.9884      1.00000
    489      -2.9737      1.00000
    490      -2.9666      1.00000
    491      -2.9527      1.00000
    492      -2.9315      1.00000
    493      -2.9176      1.00000
    494      -2.9086      1.00000
    495      -2.8928      1.00000
    496      -2.8769      1.00000
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    500      -2.8348      1.00000
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    696      11.0158      0.00000
    697      11.0249      0.00000
    698      11.0418      0.00000
    699      11.1069      0.00000
    700      11.1741      0.00000
    701      11.1770      0.00000
    702      11.1931      0.00000
    703      11.2037      0.00000
    704      11.2149      0.00000
    705      11.2326      0.00000
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    720      11.5339      0.00000
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    722      11.5970      0.00000
    723      11.6016      0.00000
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    725      11.6373      0.00000
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    728      11.6873      0.00000
    729      11.7360      0.00000
    730      11.7481      0.00000
    731      11.8063      0.00000
    732      11.8119      0.00000
    733      11.8378      0.00000
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    735      11.8523      0.00000
    736      11.8548      0.00000
    737      11.8646      0.00000
    738      11.8733      0.00000
    739      11.9086      0.00000
    740      11.9247      0.00000
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    744      11.9652      0.00000
    745      11.9910      0.00000
    746      12.0010      0.00000
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    749      12.0302      0.00000
    750      12.0390      0.00000
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    754      12.0952      0.00000
    755      12.1219      0.00000
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    765      12.2468      0.00000
    766      12.2688      0.00000
    767      12.2808      0.00000
    768      12.3500      0.00000
 Fermi energy:        -1.2476614878

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7808      1.00000
      2     -23.7482      1.00000
      3     -23.7188      1.00000
      4     -23.6904      1.00000
      5     -23.5868      1.00000
      6     -23.5827      1.00000
      7     -23.5550      1.00000
      8     -23.5460      1.00000
      9     -23.4146      1.00000
     10     -23.3832      1.00000
     11     -23.3422      1.00000
     12     -23.2839      1.00000
     13     -23.2648      1.00000
     14     -23.2504      1.00000
     15     -23.2424      1.00000
     16     -23.2212      1.00000
     17     -23.0403      1.00000
     18     -23.0213      1.00000
     19     -23.0057      1.00000
     20     -22.9990      1.00000
     21     -22.9923      1.00000
     22     -22.9787      1.00000
     23     -22.9600      1.00000
     24     -22.9540      1.00000
     25     -22.9491      1.00000
     26     -22.9418      1.00000
     27     -22.9274      1.00000
     28     -22.9213      1.00000
     29     -22.6370      1.00000
     30     -22.6151      1.00000
     31     -22.5776      1.00000
     32     -22.5434      1.00000
     33     -22.4313      1.00000
     34     -22.3830      1.00000
     35     -22.3600      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3326      1.00000
     39     -22.3118      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2871      1.00000
     43     -22.2743      1.00000
     44     -22.2519      1.00000
     45     -21.9650      1.00000
     46     -21.9455      1.00000
     47     -21.9122      1.00000
     48     -21.8629      1.00000
     49     -21.8609      1.00000
     50     -21.8493      1.00000
     51     -21.8375      1.00000
     52     -21.8211      1.00000
     53     -21.8188      1.00000
     54     -21.8169      1.00000
     55     -21.8133      1.00000
     56     -21.8081      1.00000
     57     -21.7995      1.00000
     58     -21.7968      1.00000
     59     -21.7898      1.00000
     60     -21.7864      1.00000
     61     -21.7774      1.00000
     62     -21.7582      1.00000
     63     -21.7484      1.00000
     64     -21.7436      1.00000
     65     -21.7374      1.00000
     66     -21.7346      1.00000
     67     -21.6069      1.00000
     68     -21.5734      1.00000
     69     -21.5378      1.00000
     70     -21.4888      1.00000
     71     -21.4679      1.00000
     72     -21.4452      1.00000
     73     -21.4243      1.00000
     74     -21.4125      1.00000
     75     -21.3815      1.00000
     76     -21.3704      1.00000
     77     -21.3649      1.00000
     78     -21.3239      1.00000
     79     -21.3231      1.00000
     80     -21.2877      1.00000
     81     -21.2844      1.00000
     82     -21.2734      1.00000
     83     -21.2464      1.00000
     84     -21.2231      1.00000
     85     -21.1646      1.00000
     86     -21.1621      1.00000
     87     -21.1409      1.00000
     88     -21.1226      1.00000
     89     -21.0964      1.00000
     90     -21.0774      1.00000
     91     -21.0676      1.00000
     92     -21.0624      1.00000
     93     -21.0449      1.00000
     94     -21.0425      1.00000
     95     -21.0104      1.00000
     96     -21.0008      1.00000
     97     -20.9965      1.00000
     98     -20.9817      1.00000
     99     -20.9751      1.00000
    100     -20.9725      1.00000
    101     -20.9701      1.00000
    102     -20.9604      1.00000
    103     -20.9529      1.00000
    104     -20.9447      1.00000
    105     -20.9163      1.00000
    106     -20.9150      1.00000
    107     -20.9132      1.00000
    108     -20.8975      1.00000
    109     -20.8933      1.00000
    110     -20.8833      1.00000
    111     -20.8782      1.00000
    112     -20.8718      1.00000
    113     -20.8700      1.00000
    114     -20.8339      1.00000
    115     -20.8293      1.00000
    116     -20.8216      1.00000
    117     -20.7327      1.00000
    118     -20.7271      1.00000
    119     -20.6954      1.00000
    120     -20.6847      1.00000
    121     -20.6550      1.00000
    122     -20.6491      1.00000
    123     -20.5445      1.00000
    124     -20.5421      1.00000
    125     -20.5208      1.00000
    126     -20.5134      1.00000
    127     -20.4829      1.00000
    128     -20.4750      1.00000
    129     -13.5586      1.00000
    130     -13.5533      1.00000
    131     -13.5484      1.00000
    132     -13.5411      1.00000
    133     -13.5314      1.00000
    134     -13.5305      1.00000
    135     -13.5224      1.00000
    136     -13.5173      1.00000
    137     -13.5119      1.00000
    138     -13.5004      1.00000
    139     -13.4975      1.00000
    140     -13.4904      1.00000
    141     -13.4854      1.00000
    142     -13.4832      1.00000
    143     -13.4764      1.00000
    144     -13.4751      1.00000
    145     -13.4626      1.00000
    146     -13.4576      1.00000
    147     -13.4552      1.00000
    148     -13.4535      1.00000
    149     -13.4488      1.00000
    150     -13.4480      1.00000
    151     -13.4353      1.00000
    152     -13.4291      1.00000
    153     -13.4253      1.00000
    154     -13.4244      1.00000
    155     -13.4183      1.00000
    156     -13.4166      1.00000
    157     -13.4083      1.00000
    158     -13.4073      1.00000
    159     -13.3949      1.00000
    160     -13.3943      1.00000
    161     -13.3904      1.00000
    162     -13.3848      1.00000
    163     -13.3844      1.00000
    164     -13.3793      1.00000
    165     -13.3757      1.00000
    166     -13.3734      1.00000
    167     -13.3710      1.00000
    168     -13.3705      1.00000
    169     -13.3559      1.00000
    170     -13.3527      1.00000
    171     -13.3500      1.00000
    172     -13.3374      1.00000
    173     -13.3340      1.00000
    174     -13.3200      1.00000
    175     -13.3041      1.00000
    176     -13.3003      1.00000
    177     -11.5689      1.00000
    178     -11.4566      1.00000
    179     -11.3792      1.00000
    180     -11.3417      1.00000
    181     -10.9571      1.00000
    182     -10.9410      1.00000
    183     -10.8285      1.00000
    184     -10.8168      1.00000
    185     -10.8094      1.00000
    186     -10.7716      1.00000
    187     -10.7130      1.00000
    188     -10.6987      1.00000
    189     -10.6566      1.00000
    190     -10.5914      1.00000
    191     -10.5493      1.00000
    192     -10.4919      1.00000
    193     -10.1667      1.00000
    194     -10.1222      1.00000
    195     -10.0955      1.00000
    196     -10.0562      1.00000
    197     -10.0334      1.00000
    198      -9.9950      1.00000
    199      -9.9508      1.00000
    200      -9.9072      1.00000
    201      -9.8361      1.00000
    202      -9.8136      1.00000
    203      -9.7732      1.00000
    204      -9.7673      1.00000
    205      -9.2571      1.00000
    206      -9.0577      1.00000
    207      -8.9881      1.00000
    208      -8.9581      1.00000
    209      -8.9160      1.00000
    210      -8.8863      1.00000
    211      -8.8288      1.00000
    212      -8.8224      1.00000
    213      -8.7955      1.00000
    214      -8.7825      1.00000
    215      -8.7641      1.00000
    216      -8.6654      1.00000
    217      -8.6170      1.00000
    218      -8.4769      1.00000
    219      -8.4172      1.00000
    220      -8.3728      1.00000
    221      -8.2189      1.00000
    222      -8.1882      1.00000
    223      -8.1321      1.00000
    224      -8.0770      1.00000
    225      -8.0375      1.00000
    226      -8.0077      1.00000
    227      -7.9866      1.00000
    228      -7.9689      1.00000
    229      -7.9632      1.00000
    230      -7.9121      1.00000
    231      -7.9035      1.00000
    232      -7.8876      1.00000
    233      -7.8592      1.00000
    234      -7.8388      1.00000
    235      -7.8213      1.00000
    236      -7.8100      1.00000
    237      -7.7853      1.00000
    238      -7.7759      1.00000
    239      -7.7207      1.00000
    240      -7.7128      1.00000
    241      -7.6927      1.00000
    242      -7.6854      1.00000
    243      -7.6321      1.00000
    244      -7.5882      1.00000
    245      -7.5580      1.00000
    246      -7.5480      1.00000
    247      -7.5263      1.00000
    248      -7.4983      1.00000
    249      -7.4733      1.00000
    250      -7.4566      1.00000
    251      -7.4043      1.00000
    252      -7.3982      1.00000
    253      -7.3612      1.00000
    254      -7.3527      1.00000
    255      -7.3223      1.00000
    256      -7.2664      1.00000
    257      -7.1183      1.00000
    258      -6.9999      1.00000
    259      -6.8719      1.00000
    260      -6.8445      1.00000
    261      -6.8023      1.00000
    262      -6.7888      1.00000
    263      -6.7789      1.00000
    264      -6.7673      1.00000
    265      -6.7570      1.00000
    266      -6.7394      1.00000
    267      -6.7199      1.00000
    268      -6.6965      1.00000
    269      -6.6788      1.00000
    270      -6.6618      1.00000
    271      -6.6511      1.00000
    272      -6.6218      1.00000
    273      -6.5914      1.00000
    274      -6.5798      1.00000
    275      -6.5519      1.00000
    276      -6.5443      1.00000
    277      -6.5425      1.00000
    278      -6.5034      1.00000
    279      -6.4874      1.00000
    280      -6.4683      1.00000
    281      -6.4435      1.00000
    282      -6.4213      1.00000
    283      -6.3986      1.00000
    284      -6.3895      1.00000
    285      -6.3736      1.00000
    286      -6.3644      1.00000
    287      -6.3574      1.00000
    288      -6.2988      1.00000
    289      -6.2782      1.00000
    290      -6.2494      1.00000
    291      -6.2308      1.00000
    292      -6.2185      1.00000
    293      -6.2000      1.00000
    294      -6.1653      1.00000
    295      -6.1486      1.00000
    296      -6.1428      1.00000
    297      -6.1265      1.00000
    298      -6.1116      1.00000
    299      -6.0693      1.00000
    300      -6.0567      1.00000
    301      -6.0338      1.00000
    302      -6.0305      1.00000
    303      -6.0188      1.00000
    304      -5.9811      1.00000
    305      -5.8928      1.00000
    306      -5.8817      1.00000
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    768      12.3613      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.051  -0.147  -0.769  -0.057   0.135  -0.030   0.001   0.012  -0.009   0.029  -0.005   0.009
  0.051   2.582  -0.011  -0.057  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.064  -0.122   0.034   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.606   0.007   0.064   0.641  -0.003   0.079   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.030  -0.072   0.043   0.034   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.890
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.557   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.5160: real time    156.4660
    FORNL :  cpu time      0.6562: real time      0.6593
    STRESS:  cpu time      2.1000: real time      2.1103
    FORCOR:  cpu time      0.2122: real time      0.2133
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.91618-13341.47099-14526.85715   331.51335  -222.93917   894.89047
  Hartree  8697.50969  9745.40545  8670.75258   208.07462  -170.29133   710.67596
  E(xc)   -3261.09670 -3257.02348 -3259.95882    -0.99700    -0.05686     0.28570
  Local  -10022.98289-12223.96637 -9963.74232  -534.85286   397.83669 -1601.93242
  n-local  -530.34218  -581.86377  -550.34364    13.07656     0.04395    -3.27160
  augment   651.95853   657.59079   653.55641    -3.82156     0.21674    -0.83877
  Kinetic 19621.61568 19629.94653 19621.16620   -10.56306     7.46390    -1.50631
  Fock    -3082.96308 -3078.52321 -3082.25564     0.34915    -1.32509     0.93097
  -------------------------------------------------------------------------------------
  Total     -48.99675   -52.68467   -40.46201     2.77920    10.94884    -0.76600
  in kB     -25.90168   -27.85126   -21.38986     1.46920     5.78801    -0.40494
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.966E+01 0.311E+02   -.389E+01 0.997E+01 -.305E+02   0.280E+00 -.218E+00 -.436E+00
   0.215E+01 -.585E+01 0.206E+02   -.251E+01 0.560E+01 -.201E+02   0.261E+00 0.185E+00 -.372E+00
   0.679E+00 0.723E+01 0.278E+02   -.626E+00 -.801E+01 -.274E+02   -.279E-01 0.571E+00 -.279E+00
   -.363E+01 -.112E+02 0.313E+02   0.315E+01 0.107E+02 -.308E+02   0.341E+00 0.328E+00 -.399E+00
   0.417E+01 -.695E+01 0.317E+02   -.445E+01 0.672E+01 -.310E+02   0.207E+00 0.165E+00 -.455E+00
   0.543E+01 0.379E+01 0.235E+02   -.573E+01 -.374E+01 -.230E+02   0.222E+00 -.313E-01 -.390E+00
   0.111E+01 -.592E+01 0.288E+02   -.161E+01 0.553E+01 -.283E+02   0.365E+00 0.285E+00 -.388E+00
   0.186E+02 -.171E+02 0.265E+02   -.184E+02 0.163E+02 -.260E+02   -.108E+00 0.577E+00 -.346E+00
   0.192E+00 0.180E+01 -.188E+02   0.489E-01 -.149E+01 0.184E+02   -.179E+00 -.236E+00 0.255E+00
   -.101E+01 0.887E+01 -.274E+02   0.127E+01 -.855E+01 0.269E+02   -.193E+00 -.233E+00 0.338E+00
   -.281E+01 0.662E+01 -.286E+02   0.311E+01 -.657E+01 0.279E+02   -.220E+00 -.359E-01 0.510E+00
   -.366E+01 0.462E+01 -.258E+02   0.398E+01 -.437E+01 0.252E+02   -.234E+00 -.183E+00 0.407E+00
   -.678E+01 0.270E+01 -.224E+02   0.716E+01 -.235E+01 0.219E+02   -.277E+00 -.262E+00 0.344E+00
   -.149E+02 0.157E+02 -.478E+02   0.151E+02 -.152E+02 0.475E+02   -.166E+00 -.329E+00 0.268E+00
   -.420E+01 0.732E+01 -.265E+02   0.454E+01 -.706E+01 0.260E+02   -.253E+00 -.189E+00 0.412E+00
   -.272E+01 -.123E+02 -.335E+02   0.312E+01 0.120E+02 0.328E+02   -.292E+00 0.226E+00 0.520E+00
   -.134E+02 -.492E+01 -.566E+01   0.126E+02 0.456E+01 0.481E+01   0.876E+00 0.391E+00 0.891E+00
   -.112E+02 -.788E+01 -.693E+01   0.104E+02 0.719E+01 0.608E+01   0.771E+00 0.753E+00 0.885E+00
   -.122E+02 -.716E+01 -.600E+01   0.115E+02 0.643E+01 0.522E+01   0.796E+00 0.799E+00 0.810E+00
   -.113E+02 -.747E+01 -.460E+01   0.108E+02 0.684E+01 0.392E+01   0.546E+00 0.680E+00 0.707E+00
   -.119E+02 -.570E+01 -.629E+01   0.119E+02 0.614E+01 0.601E+01   0.422E-01 -.446E+00 0.286E+00
   -.122E+02 -.615E+01 -.521E+01   0.115E+02 0.552E+01 0.441E+01   0.788E+00 0.690E+00 0.825E+00
   -.113E+02 -.679E+01 -.577E+01   0.105E+02 0.615E+01 0.507E+01   0.807E+00 0.695E+00 0.733E+00
   0.127E+02 0.821E+01 0.651E+01   -.120E+02 -.755E+01 -.570E+01   -.796E+00 -.720E+00 -.847E+00
   0.128E+02 0.546E+01 0.559E+01   -.120E+02 -.485E+01 -.482E+01   -.804E+00 -.665E+00 -.804E+00
   0.147E+02 0.723E+01 0.905E+01   -.141E+02 -.653E+01 -.871E+01   -.561E+00 -.764E+00 -.348E+00
   0.130E+02 0.866E+01 0.572E+01   -.123E+02 -.798E+01 -.484E+01   -.779E+00 -.734E+00 -.911E+00
   0.115E+02 0.702E+01 0.498E+01   -.107E+02 -.633E+01 -.424E+01   -.849E+00 -.752E+00 -.768E+00
   0.964E+01 0.243E+01 0.276E+01   -.887E+01 -.181E+01 -.193E+01   -.812E+00 -.682E+00 -.861E+00
   0.116E+02 0.689E+01 0.719E+01   -.108E+02 -.622E+01 -.637E+01   -.883E+00 -.725E+00 -.854E+00
   0.124E+02 0.119E+02 0.144E+01   -.116E+02 -.103E+02 -.152E+01   -.754E+00 -.163E+01 0.957E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.410E+00 0.490E+00
   -.155E+02 -.169E+02 -.213E+02   0.177E+02 0.175E+02 0.206E+02   -.210E+01 -.563E+00 0.633E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.131E+00 0.721E+00
   -.191E+02 -.586E+01 -.225E+02   0.210E+02 0.586E+01 0.220E+02   -.186E+01 -.416E-02 0.443E+00
   -.185E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.705E+00
   -.192E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.386E+00 0.443E+00
   -.169E+02 -.119E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.266E+00 0.400E+00
   -.186E+02 -.104E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.149E+00 0.607E+00
   0.280E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.281E+01 -.147E-02 -.604E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.116E+00 -.474E+00
   0.194E+02 0.130E+02 0.186E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.431E+00 -.585E+00
   0.187E+02 0.122E+02 0.178E+02   -.207E+02 -.126E+02 -.174E+02   0.202E+01 0.390E+00 -.433E+00
   -.488E-01 0.994E+01 0.190E+02   -.159E+01 -.104E+02 -.183E+02   0.162E+01 0.421E+00 -.735E+00
   0.185E+02 0.118E+02 0.181E+02   -.211E+02 -.116E+02 -.171E+02   0.263E+01 -.203E+00 -.927E+00
   0.178E+02 0.101E+02 0.177E+02   -.199E+02 -.104E+02 -.171E+02   0.201E+01 0.316E+00 -.618E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.559E+00 -.647E+00
   -.694E+01 0.584E+01 -.234E+02   0.945E+01 -.541E+01 0.205E+02   -.248E+01 -.427E+00 0.287E+01
   0.580E+01 0.532E+01 -.385E+02   -.374E+01 -.541E+01 0.367E+02   -.205E+01 0.869E-01 0.178E+01
   -.961E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.919E-01 0.262E+01
   -.922E+01 0.857E+01 -.270E+02   0.115E+02 -.861E+01 0.243E+02   -.222E+01 0.378E-01 0.261E+01
   -.966E+01 0.662E+01 -.250E+02   0.114E+02 -.650E+01 0.231E+02   -.167E+01 -.128E+00 0.190E+01
   -.127E+02 0.762E+01 -.286E+02   0.148E+02 -.737E+01 0.256E+02   -.211E+01 -.245E+00 0.290E+01
   -.657E+01 0.102E+02 -.254E+02   0.896E+01 -.101E+02 0.227E+02   -.235E+01 -.106E+00 0.267E+01
   -.754E+01 0.944E+01 -.252E+02   0.991E+01 -.931E+01 0.226E+02   -.233E+01 -.138E+00 0.258E+01
   0.128E+02 -.139E+02 0.260E+02   -.152E+02 0.138E+02 -.234E+02   0.241E+01 0.498E-01 -.259E+01
   0.912E+01 -.903E+01 0.235E+02   -.115E+02 0.902E+01 -.210E+02   0.229E+01 0.155E-01 -.247E+01
   0.977E+01 -.375E+01 0.255E+02   -.123E+02 0.300E+01 -.224E+02   0.246E+01 0.745E+00 -.301E+01
   0.609E+01 -.926E+01 0.269E+02   -.851E+01 0.891E+01 -.247E+02   0.239E+01 0.350E+00 -.223E+01
   0.205E+01 -.164E+02 0.248E+02   -.435E+01 0.164E+02 -.222E+02   0.227E+01 0.623E-01 -.253E+01
   0.699E+01 -.873E+01 0.232E+02   -.937E+01 0.878E+01 -.204E+02   0.235E+01 -.383E-01 -.273E+01
   0.655E+01 -.655E+01 0.248E+02   -.854E+01 0.632E+01 -.224E+02   0.195E+01 0.225E+00 -.230E+01
   0.778E+01 -.105E+02 0.281E+02   -.101E+02 0.965E+01 -.247E+02   0.223E+01 0.829E+00 -.336E+01
   0.185E+01 -.246E+02 0.558E+01   -.514E+01 0.230E+02 -.552E+01   0.323E+01 0.150E+01 -.689E-01
   0.399E+00 -.100E+02 -.157E+02   -.386E+01 0.806E+01 0.180E+02   0.341E+01 0.191E+01 -.224E+01
   0.101E+01 -.137E+02 -.112E+02   -.421E+01 0.118E+02 0.130E+02   0.315E+01 0.184E+01 -.179E+01
   0.118E+01 -.180E+02 -.130E+02   -.454E+01 0.160E+02 0.149E+02   0.331E+01 0.199E+01 -.193E+01
   0.308E+00 -.185E+02 -.116E+02   -.353E+01 0.164E+02 0.136E+02   0.318E+01 0.202E+01 -.198E+01
   0.118E+00 -.155E+02 -.148E+02   -.306E+01 0.138E+02 0.163E+02   0.290E+01 0.172E+01 -.146E+01
   0.271E+00 -.149E+02 -.112E+02   -.368E+01 0.130E+02 0.133E+02   0.335E+01 0.189E+01 -.203E+01
   0.126E+01 -.176E+02 -.121E+02   -.441E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.105E+01 0.149E+02 0.140E+02   0.209E+01 -.130E+02 -.159E+02   -.309E+01 -.186E+01 0.183E+01
   -.111E+01 0.162E+02 0.112E+02   0.434E+01 -.142E+02 -.131E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.278E+02 0.210E+02   -.124E+02 -.266E+02 -.237E+02   -.142E+01 -.121E+01 0.269E+01
   -.786E+00 0.156E+02 0.128E+02   0.411E+01 -.138E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
   -.301E+01 0.143E+02 0.132E+02   0.635E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.172E+01 0.153E+02 0.758E+01   0.500E+01 -.134E+02 -.953E+01   -.322E+01 -.190E+01 0.191E+01
   -.474E+01 0.201E+02 0.153E+02   0.797E+01 -.180E+02 -.172E+02   -.318E+01 -.203E+01 0.187E+01
   0.558E+00 0.193E+02 0.128E+02   0.954E+00 -.179E+02 -.145E+02   -.149E+01 -.146E+01 0.169E+01
   0.678E+02 0.677E+02 -.184E+02   -.808E+02 -.813E+02 0.249E+02   0.105E+02 0.111E+02 -.531E+01
   0.674E+02 0.673E+02 -.201E+02   -.787E+02 -.809E+02 0.266E+02   0.913E+01 0.110E+02 -.527E+01
   0.646E+02 0.657E+02 -.189E+02   -.773E+02 -.786E+02 0.256E+02   0.103E+02 0.104E+02 -.538E+01
   0.645E+02 0.643E+02 -.202E+02   -.772E+02 -.770E+02 0.268E+02   0.102E+02 0.103E+02 -.532E+01
   -.289E+02 0.945E+02 -.392E+02   0.155E+02 -.108E+03 0.459E+02   0.109E+02 0.112E+02 -.545E+01
   0.616E+02 0.666E+02 -.196E+02   -.746E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.541E+01
   0.638E+02 0.587E+02 -.230E+02   -.765E+02 -.713E+02 0.297E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.642E+02 -.219E+02   -.765E+02 -.770E+02 0.285E+02   0.104E+02 0.104E+02 -.535E+01
   -.653E+02 -.649E+02 0.191E+02   0.782E+02 0.777E+02 -.257E+02   -.104E+02 -.104E+02 0.538E+01
   -.640E+02 -.709E+02 0.160E+02   0.769E+02 0.831E+02 -.226E+02   -.105E+02 -.987E+01 0.537E+01
   -.688E+02 -.655E+02 0.223E+02   0.817E+02 0.785E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.669E+02 -.509E+02 0.105E+02   0.787E+02 0.629E+02 -.169E+02   -.955E+01 -.980E+01 0.514E+01
   -.630E+02 -.601E+02 0.213E+02   0.757E+02 0.729E+02 -.279E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.684E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.103E+02 -.107E+02 0.561E+01
   -.583E+02 -.691E+02 0.262E+02   0.704E+02 0.825E+02 -.332E+02   -.981E+01 -.108E+02 0.565E+01
   -.628E+02 -.637E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.527E+01
   -.312E+02 -.579E+02 -.793E+02   0.387E+02 0.671E+02 0.952E+02   -.604E+01 -.745E+01 -.128E+02
   -.161E+02 -.455E+02 -.105E+03   0.217E+02 0.533E+02 0.122E+03   -.453E+01 -.632E+01 -.143E+02
   -.330E+02 -.423E+02 -.819E+02   0.404E+02 0.503E+02 0.978E+02   -.594E+01 -.642E+01 -.129E+02
   -.311E+02 -.517E+02 -.890E+02   0.380E+02 0.599E+02 0.105E+03   -.561E+01 -.660E+01 -.132E+02
   -.315E+02 -.508E+02 -.881E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.352E+02 -.451E+02 -.929E+02   0.430E+02 0.536E+02 0.109E+03   -.627E+01 -.688E+01 -.131E+02
   -.289E+02 -.454E+02 -.861E+02   0.360E+02 0.533E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.297E+02 -.483E+02 -.849E+02   0.371E+02 0.562E+02 0.101E+03   -.596E+01 -.636E+01 -.128E+02
   0.346E+02 0.433E+02 0.898E+02   -.416E+02 -.514E+02 -.106E+03   0.567E+01 0.650E+01 0.131E+02
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 -----------------------------------------------------------------------------------------------
   0.136E+00 -.173E+01 0.146E+01   0.217E-12 -.266E-12 -.144E-12   0.368E+00 0.101E+01 -.968E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60169      2.72704      4.97494         0.002641      0.013972     -0.007361
      1.60849     -1.00066     11.88520        -0.002301     -0.000723      0.002363
      1.85997     10.11139      4.95443         0.012180     -0.005926      0.001278
     -0.22675      6.48376     11.87416        -0.011966     -0.006158      0.000344
     10.92757      2.64909      4.98985         0.000824     -0.000144      0.001420
      8.95150     -0.96194     11.85076         0.003144      0.009507     -0.005976
      9.09864     10.12758      4.99106        -0.007788     -0.005098      0.001552
      7.20755      6.46147     11.84177         0.015348     -0.007929      0.002504
     -0.06706      1.22717      1.92124        -0.002808     -0.003950      0.006291
     -2.03758     -2.43382      8.79697         0.000323      0.001359     -0.000045
     -1.86929      8.70489      1.87730         0.000771     -0.002543      0.001359
     -3.84748      5.08523      8.77674         0.002244     -0.000220     -0.004161
      7.27353      1.22765      1.92002         0.002527      0.000633      0.001475
      5.29619     -2.40716      8.82071         0.001247      0.000746      0.004600
      5.46998      8.73353      1.89119         0.000863     -0.000657     -0.001922
      3.48324      5.02058      8.76732         0.002567     -0.010826      0.002777
      1.85147     -5.25403     12.34359        -0.003355     -0.002106      0.003797
      2.03421      5.95039      5.47037         0.000728      0.001595      0.000369
      0.05588      2.29420     12.33842         0.000219     -0.000042     -0.000549
     11.18741     -1.59405      5.45760        -0.000350      0.000940     -0.000518
      9.20395     -5.19856     12.34805        -0.000710      0.001308     -0.000695
      9.36280      5.93583      5.46127         0.001079      0.000826      0.000053
      7.38022      2.28272     12.34183        -0.001020      0.000359     -0.000803
     -0.29716      5.45067      1.41687         0.001023     -0.001523     -0.003414
     -2.27917      1.81232      8.29925         0.001090     -0.000360      0.000298
     -2.12671     12.95703      1.38668        -0.002932     -0.001941     -0.001871
     -4.09182      9.30125      8.30025         0.000786      0.000829     -0.000250
      7.02080      5.44424      1.42768         0.000598      0.000469      0.000283
      5.04346      1.78363      8.30175         0.001533     -0.001806     -0.003244
      5.22501     12.96473      1.41862        -0.001571      0.000548     -0.000671
      3.23977      9.36172      8.26758         0.001818      0.003925      0.001242
      3.82970      5.40038      1.17231         0.001781     -0.000566      0.004363
      1.84195      1.76390      8.06155         0.001307     -0.000565     -0.001587
      2.02961     12.89962      1.17073        -0.003379     -0.003966     -0.001177
      0.03137      9.28741      8.04056         0.002631      0.000475      0.005047
     11.15947      5.39686      1.16926        -0.000068      0.000496     -0.000450
      9.18582      1.74778      8.06225         0.000569      0.002739      0.000129
      9.34473     12.91584      1.16248        -0.002826      0.000497     -0.002235
      7.36825      9.24452      8.05969        -0.000799     -0.003086      0.002119
     -0.28742     -1.50760      5.71795         0.000581      0.000524      0.000273
     -2.26869     -5.17015     12.56616        -0.000001      0.000197      0.001300
     -2.09464      5.98991      5.70386         0.002147      0.003880     -0.001031
     -4.07452      2.33687     12.58284         0.002706     -0.002868     -0.000732
      7.11608     -1.53046      5.71505         0.000949      0.001805      0.006484
      5.03110     -5.17070     12.60325        -0.002380      0.002781      0.002872
      5.22871      5.98504      5.71257         0.001218     -0.000123     -0.000746
      3.24881      2.34010     12.58197         0.000298      0.000635     -0.003326
      3.77102      2.42903      1.05769        -0.007082     -0.003218      0.002162
      1.74544     -1.22347      8.03004        -0.004957      0.003541      0.000064
      1.97541      9.92497      1.07331         0.000144     -0.001299     -0.001465
     -0.01679      6.29898      7.95658         0.003298      0.001512      0.000416
     11.09624      2.40107      1.08227         0.000076      0.000289      0.000505
      9.17079     -1.23056      7.96655         0.001378      0.004226      0.001162
      9.30245      9.92700      1.07417        -0.002869     -0.001138     -0.000683
      7.31475      6.26837      7.95577        -0.000513     -0.000429      0.000636
     -0.23099      1.47001      5.80855        -0.006109      0.002923      0.009263
     -2.22305     -2.18896     12.67813        -0.003505     -0.001926     -0.002147
     -2.04889      8.96843      5.80515         0.001224      0.004074      0.006137
     -4.02363      5.31389     12.67739        -0.001175      0.000157     -0.000247
      7.09066      1.45125      5.81494         0.003641      0.000588     -0.000522
      5.09878     -2.19327     12.69118        -0.000097      0.001926     -0.000082
      5.29477      8.96890      5.79817        -0.012282     -0.003178      0.007069
      3.29154      5.31739     12.68243        -0.000286     -0.003119     -0.003570
      3.62032     -0.19589      2.67192        -0.003401     -0.002920      0.002175
      1.63175     -3.85305      9.63662        -0.002572     -0.000609      0.003056
      1.83281      7.31804      2.74321         0.001952     -0.000640      0.000093
     -0.15121      3.69235      9.62343         0.004649     -0.002012      0.000462
     10.95630     -0.20595      2.74590         0.003548      0.001791      0.002759
      8.98351     -3.84156      9.60578         0.000729      0.004847     -0.000872
      9.15712      7.31528      2.74313        -0.001736     -0.000585     -0.005444
      7.17400      3.65760      9.62482        -0.001122     -0.004160     -0.001640
     -0.09174      4.07487      4.13628         0.003574      0.002186      0.002258
     -2.07521      0.42296     11.01227        -0.000634      0.000666      0.002604
     -1.95470     11.56632      4.10646         0.003617      0.002583      0.000705
     -3.87931      7.92445     11.01243        -0.001410     -0.002158     -0.000866
      7.22714      4.06259      4.14471         0.001021      0.000761     -0.000389
      5.24719      0.41382     11.02084        -0.000059      0.000982     -0.002793
      5.48104     11.57352      4.12500        -0.001403     -0.000475      0.001260
      3.40108      7.93237     11.02912         0.002523     -0.001420     -0.000846
     -1.79941     -1.97681      5.84166        -0.001336     -0.000558     -0.003327
     -3.79755     -5.62031     12.70049        -0.002114      0.000950     -0.001069
     -3.61976      5.54692      5.84182         0.002764      0.002867     -0.001723
     -5.60139      1.89619     12.71940        -0.002966     -0.000964     -0.001264
      5.59880     -2.02214      5.87437         0.001121      0.000991      0.003102
      3.51713     -5.63753     12.73427        -0.004601      0.003244      0.005373
      3.69998      5.54750      5.85389         0.000709     -0.000268     -0.001414
      1.72295      1.90024     12.71922        -0.000291     -0.000425     -0.000369
      5.35594      5.83988      1.03726        -0.002114     -0.003618      0.003457
      3.37549      2.17838      7.92458         0.000699     -0.001725     -0.001600
      3.55297     13.34681      1.04556        -0.000327      0.000827      0.000594
      1.56755      9.70956      7.91227        -0.000947      0.001347      0.005537
     12.68523      5.84034      1.03320         0.002756      0.002193     -0.000938
     10.70530      2.20726      7.91217         0.003477      0.000726     -0.000563
     10.86805     13.36594      1.00992         0.000409     -0.001363     -0.005771
      8.89146      9.69146      7.92563         0.001049     -0.000174     -0.002219
      3.88716      1.36595      2.28764        -0.007467     -0.002806      0.005054
      1.83538     -2.26285      9.26500        -0.002201      0.000634      0.000014
      2.10037      8.88299      2.31297         0.002121     -0.002961     -0.001835
      0.10260      5.26424      9.20433         0.001021     -0.001322     -0.002255
     11.22379      1.36190      2.31938         0.000682      0.001688     -0.001036
      9.28306     -2.28326      9.20141         0.006145      0.004221      0.001047
      9.42002      8.88230      2.31281        -0.000415      0.001018     -0.001746
      7.44070      5.22152      9.19154        -0.000722      0.002418     -0.002130
     -0.34770      2.50774      4.56551        -0.001145      0.002179     -0.000090
     -2.34117     -1.14321     11.44190         0.003020     -0.001648     -0.000446
     -2.18761     10.01653      4.56044         0.001844      0.002451      0.001982
     -4.15963      6.36381     11.44673        -0.000397     -0.002486     -0.002329
      6.96562      2.49606      4.57765         0.001670      0.000077      0.000071
      4.97388     -1.15022     11.45301        -0.000163      0.002025      0.000014
      5.18777     10.01436      4.55992        -0.000334      0.000299     -0.001944
      3.17874      6.37496     11.43803        -0.003869      0.000608     -0.001228
      5.03396      2.33297      0.10902        -0.003651     -0.008375      0.003162
      3.05175     -1.34088      7.11632        -0.000815     -0.007850      0.002213
      3.23489      9.86125      0.11153        -0.000676      0.000481     -0.001960
      1.25140      6.22380      7.00361         0.000975     -0.000199      0.000112
     12.34602      2.28658      0.09975        -0.001248     -0.000738     -0.000610
     10.41870     -1.32727      6.99590         0.003521      0.003170     -0.000415
     10.56422      9.84501      0.11588         0.001860      0.000768     -0.001995
      8.56987      6.20034      6.98963         0.001257      0.000244     -0.000977
     -1.48898      1.54672      6.76951         0.002796      0.000377     -0.002502
     -3.48384     -2.11989     13.64044        -0.000980     -0.003935     -0.001904
     -3.30522      9.04917      6.76619         0.003455      0.003798      0.002233
     -5.28869      5.38458     13.63341        -0.001577     -0.001974     -0.001764
      5.82104      1.51061      6.76626         0.002214     -0.002237     -0.002447
      3.84556     -2.12443     13.65875         0.001970      0.000461     -0.001453
      4.02630      9.06407      6.75289         0.004583     -0.000287     -0.003402
      2.02966      5.41437     13.63370        -0.003834     -0.002273      0.001785
      4.85498     -1.08488      2.12035        -0.002156     -0.001112     -0.000259
      2.87821     -4.67396      8.97274        -0.002108     -0.001013      0.007889
      3.05872      6.44450      2.12129         0.000500     -0.001887      0.005115
      1.08700      2.83931      8.98844         0.000684     -0.001747      0.001750
     12.18314     -1.07378      2.11505         0.000047      0.000967      0.000010
     10.19306     -4.74723      9.00875        -0.000708      0.001017     -0.001147
     10.38400      6.43908      2.11799         0.001481     -0.000127     -0.001003
      8.40420      2.78161      9.01435         0.003511      0.002018      0.000889
     -1.32295      4.94300      4.75673         0.001629      0.005801     -0.002027
     -3.30721      1.28834     11.63589        -0.001053     -0.000393      0.001245
     -3.09725     12.49048      4.77138        -0.000764      0.005136      0.001008
     -5.10209      8.81323     11.62618         0.000287     -0.003705      0.000965
      5.99431      4.93008      4.76909        -0.000250     -0.000554     -0.001445
      4.02197      1.29531     11.63444        -0.002096      0.003318     -0.001884
      4.27953     12.47529      4.75538        -0.001344     -0.002702      0.000864
      2.20741      8.81304     11.65194        -0.003908      0.000354      0.003825
      3.68753     -0.20683      4.29685        -0.003204     -0.002023      0.001574
      1.73542     -3.92552     11.22835        -0.004940      0.000064      0.004879
      1.91966      7.27909      4.34293        -0.000671     -0.000388      0.000285
     -0.06101      3.63295     11.22106        -0.000045      0.000014     -0.000846
     11.04442     -0.25932      4.34230        -0.000566     -0.000536     -0.001397
      9.03397     -3.90804     11.20772        -0.000459      0.001401     -0.000806
      9.24529      7.27051      4.34122        -0.000235      0.000923     -0.000166
      7.25122      3.61893     11.22415         0.000583      0.001083      0.000893
     -0.17414      4.11576      2.53694         0.000465     -0.000578     -0.002012
     -2.15709      0.47432      9.41437        -0.000098     -0.001284      0.000026
     -2.02308     11.62960      2.51833        -0.004198     -0.002010     -0.005363
     -3.95938      7.96541      9.41507        -0.002297     -0.000655      0.000665
      7.13596      4.10731      2.54641         0.003028     -0.000176     -0.000194
      5.16608      0.45080      9.42136         0.000958     -0.000563     -0.001807
      5.37981     11.62585      2.52885        -0.003731      0.001126     -0.001213
      3.40047      8.03635      9.43080         0.002234      0.005303      0.003380
      3.66924      3.88976      1.75763        -0.001075     -0.004650      0.003297
      1.65399      0.26405      8.66891         0.000563     -0.002859     -0.003664
      1.85970     11.39781      1.76290        -0.000720      0.000254     -0.000771
     -0.13238      7.78109      8.62766         0.002557      0.000081     -0.000201
     11.01540      3.88001      1.74368         0.002241      0.001127      0.000456
      9.06104      0.23722      8.65271         0.000723      0.001935     -0.001135
      9.19825     11.40732      1.74525        -0.001682      0.000966     -0.002773
      7.20202      7.73879      8.64838        -0.000137      0.003223     -0.001216
     -0.12217     -0.00596      5.12670         0.000548     -0.000547     -0.002502
     -2.12140     -3.66104     11.98517         0.003294     -0.002268      0.000057
     -1.93359      7.50141      5.11937         0.003034      0.003333      0.000158
     -3.90819      3.84422     11.99560         0.000014     -0.002253     -0.000755
      7.20685     -0.02178      5.12569         0.004109     -0.001183     -0.001736
      5.20124     -3.67166     12.00910        -0.001490      0.000085      0.002502
      5.38832      7.49290      5.12576         0.000629      0.000135     -0.000628
      3.40302      3.85236     11.99375        -0.001752      0.002659     -0.002966
      1.31264      4.54380      4.73269        -0.001242      0.000201     -0.002107
     -0.66944      0.88831     11.60537        -0.001376     -0.001290     -0.001858
     -0.49615     11.99586      4.67841         0.001146      0.003414     -0.007805
     -2.47053      8.37432     11.61136         0.000126     -0.001316     -0.001278
      8.63578      4.52885      4.72908         0.000950      0.001183      0.001054
      6.65739      0.87407     11.60784        -0.000275      0.001386     -0.000606
      6.89326     12.02097      4.71653        -0.004082      0.000938      0.000707
      4.83917      8.41239     11.59391        -0.003931     -0.000631      0.003472
      2.21036     -0.67614      2.12426        -0.001357     -0.001692     -0.001647
      0.23478     -4.33214      9.03779        -0.000820      0.000676      0.002916
      0.42355      6.85594      2.15568         0.001805     -0.002672     -0.003033
     -1.55434      3.21974      9.03232        -0.001508     -0.001408     -0.000078
      9.54754     -0.66288      2.15259        -0.001700     -0.001077     -0.002017
      7.56760     -4.28153      9.01180         0.004179      0.007027     -0.003068
      7.74728      6.85078      2.15929         0.000438      0.000533      0.001031
      5.76761      3.19289      9.03039         0.002791     -0.002061     -0.002313
      1.17130      1.76951      6.57729         0.000386      0.002083     -0.001655
     -0.82436     -1.88775     13.45161        -0.001037     -0.002408      0.003173
     -0.64722      9.31054      6.55771         0.002407      0.002002      0.002997
     -2.62969      5.63277     13.45444        -0.000024     -0.002051     -0.000106
      8.48557      1.75631      6.59033         0.001067      0.002978     -0.000847
      6.50470     -1.89020     13.44976         0.000655      0.000224     -0.000417
      6.68494      9.27205      6.58172         0.002009      0.000912     -0.000200
      4.68746      5.64871     13.44207        -0.004269      0.002291     -0.000715
      2.37322      2.11305      0.29165        -0.003486     -0.001781      0.002158
      0.39020     -1.53432      7.19771         0.001979     -0.000191      0.000118
      0.57576      9.61702      0.30545        -0.002222     -0.001685     -0.000708
     -1.40801      5.97693      7.18138         0.000433      0.001709     -0.001697
      9.69773      2.09392      0.31384        -0.000563      0.001992      0.001498
      7.77605     -1.54082      7.19680         0.001902      0.001739     -0.000834
      7.90303      9.62611      0.30148         0.000921      0.000685     -0.002729
      5.91118      5.96289      7.19181         0.000724     -0.000512     -0.000706
      3.85282     -1.58056      5.49181         0.000959     -0.001874      0.001415
 -----------------------------------------------------------------------------------
    total drift:                                0.000477     -0.078874      0.018574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19285004 eV

  energy  without entropy=    -2095.16464056  energy(sigma->0) =    -2095.17874530

 d Force = 0.8032918E-04[ 0.606E-04, 0.100E-03]  d Energy = 0.8105091E-04-0.722E-06
 d Force =-0.2449889E-01[-0.246E-01,-0.244E-01]  d Ewald  =-0.2449919E-01 0.300E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9338: real time      2.9461


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.226E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1569
 eigenvalue spectrum of G is  6.1576  0.1566  0.1566


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0370
    FEWALD:  cpu time      0.0128: real time      0.0129
    ORTHCH:  cpu time      0.6988: real time      0.7026
    POTLOK:  cpu time      2.9282: real time      2.9419
    EDDIAG:  cpu time     82.8520: real time     83.3178
    CHARGE:  cpu time      0.2569: real time      0.2581
 writing wavefunctions
     LOOP+:  cpu time   1624.5422: real time   1641.9718


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      4.5937: real time      4.6174
    SETDIJ:  cpu time      2.8574: real time      2.8782
    TRIAL :  cpu time     85.1853: real time     85.6673
    CORREC:  cpu time     86.1939: real time     86.6900
    CHARGE:  cpu time      0.2592: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    179.1042: real time    180.1283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1223692E-03  (-0.1215425E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9856744 magnetization       3.5727482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58744519
  -Hartree energ DENC   =    -27113.66146692
  -exchange      EXHF   =      4799.98776927
  -V(xc)+E(xc)   XCENC  =      1967.01383013
  PAW double counting   =    318909.55180842  -318032.03925049
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20748214
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19272730 eV

  energy without entropy =    -2095.16451782  energy(sigma->0) =    -2095.17862256
  exchange ACFDT corr.  =        -0.62328202  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2381: real time      0.2403
    SETDIJ:  cpu time      2.6888: real time      2.7064
    TRIAL :  cpu time     85.2271: real time     85.6776
    CORREC:  cpu time     89.8984: real time     90.4883
    CHARGE:  cpu time      0.2633: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    178.3277: real time    179.3920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215449E-03  (-0.2234772E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9856899 magnetization       3.5727474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58744519
  -Hartree energ DENC   =    -27113.65531787
  -exchange      EXHF   =      4799.98695377
  -V(xc)+E(xc)   XCENC  =      1967.01347213
  PAW double counting   =    318908.99422449  -318031.48204600
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21219979
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19284884 eV

  energy without entropy =    -2095.16463937  energy(sigma->0) =    -2095.17874411
  exchange ACFDT corr.  =        -0.62329862  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2440
    SETDIJ:  cpu time      2.6922: real time      2.7031
    TRIAL :  cpu time     91.3074: real time     91.7893
    CORREC:  cpu time     86.3188: real time     86.7620
    CHARGE:  cpu time      0.2603: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    180.8330: real time    181.7739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2235006E-04  (-0.4001751E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857041 magnetization       3.5727450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58744519
  -Hartree energ DENC   =    -27113.66002117
  -exchange      EXHF   =      4799.98759488
  -V(xc)+E(xc)   XCENC  =      1967.01375992
  PAW double counting   =    318909.71043844  -318032.19799311
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20871458
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19287119 eV

  energy without entropy =    -2095.16466172  energy(sigma->0) =    -2095.17876646
  exchange ACFDT corr.  =        -0.62329184  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2456: real time      0.2468
    SETDIJ:  cpu time      2.6884: real time      2.6981
    TRIAL :  cpu time     85.1592: real time     85.5859
    CORREC:  cpu time     86.3487: real time     86.8134
    CHARGE:  cpu time      0.2635: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time    174.7066: real time    175.6193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3998482E-05  (-0.9709909E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857018 magnetization       3.5727396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58744519
  -Hartree energ DENC   =    -27113.65905386
  -exchange      EXHF   =      4799.98751847
  -V(xc)+E(xc)   XCENC  =      1967.01373438
  PAW double counting   =    318909.86557298  -318032.35329040
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20942118
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19287519 eV

  energy without entropy =    -2095.16466571  energy(sigma->0) =    -2095.17877045
  exchange ACFDT corr.  =        -0.62328581  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6902: real time      2.7013
    TRIAL :  cpu time     88.5976: real time     89.0651
    CORREC:  cpu time     86.3091: real time     86.7401
    EDDIAG:  cpu time    114.2645: real time    114.8372
    CHARGE:  cpu time      3.4914: real time      3.5081
    --------------------------------------------
      LOOP:  cpu time    295.5977: real time    297.1078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9709465E-06  (-0.2893225E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857013 magnetization       3.5727358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58744519
  -Hartree energ DENC   =    -27113.65964677
  -exchange      EXHF   =      4799.98749034
  -V(xc)+E(xc)   XCENC  =      1967.01372546
  PAW double counting   =    318909.71604393  -318032.20374862
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20880121
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19287616 eV

  energy without entropy =    -2095.16466669  energy(sigma->0) =    -2095.17877142
  exchange ACFDT corr.  =        -0.62328225  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9647


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2708       2  -5.0985       3  -5.2814       4  -5.1671       5  -5.1297
       6  -5.1739       7  -5.1362       8  -5.2698       9  -5.2533      10  -5.1530
      11  -5.1695      12  -5.0960      13  -5.1935      14  -5.2093      15  -5.1143
      16  -5.2700      17 -70.7242      18 -70.7504      19 -70.6998      20 -70.7317
      21 -71.2004      22 -70.6951      23 -70.7066      24 -70.7334      25 -70.6940
      26 -70.8862      27 -70.7356      28 -70.7032      29 -70.7404      30 -70.7816
      31 -71.0758      32 -81.9820      33 -82.0303      34 -82.0856      35 -82.0968
      36 -82.0052      37 -81.9674      38 -82.0278      39 -82.0195      40 -82.0970
      41 -82.0797      42 -81.9722      43 -81.9511      44 -82.0680      45 -82.1526
      46 -81.9915      47 -81.9817      48 -82.0575      49 -82.1345      50 -81.9675
      51 -81.9916      52 -82.1395      53 -81.9938      54 -81.9558      55 -81.9616
      56 -81.9809      57 -81.9797      58 -82.0882      59 -82.0144      60 -82.0010
      61 -81.9869      62 -82.0448      63 -82.1253      64 -82.0195      65 -81.6576
      66 -81.6297      67 -81.6213      68 -81.6592      69 -81.8193      70 -81.6082
      71 -81.6218      72 -81.6284      73 -81.5792      74 -82.0584      75 -81.6564
      76 -81.6188      77 -81.6247      78 -81.6649      79 -82.2790      80 -63.4566
      81 -63.6245      82 -63.3782      83 -63.3911      84 -63.8176      85 -63.5170
      86 -63.4351      87 -63.3826      88 -63.3967      89 -63.4486      90 -63.4795
      91 -63.6008      92 -63.4218      93 -63.3802      94 -63.4965      95 -63.4274
      96 -64.5092      97 -64.3298      98 -64.2409      99 -64.2370     100 -64.3113
     101 -64.3604     102 -64.2158     103 -64.2343     104 -64.2416     105 -64.2106
     106 -64.5592     107 -64.2724     108 -64.2419     109 -64.2474     110 -64.2944
     111 -64.6593     112 -63.3806     113 -63.8653     114 -63.2993     115 -63.3442
     116 -63.7178     117 -63.3465     118 -63.2928     119 -63.2969     120 -63.3073
     121 -63.3308     122 -63.3758     123 -63.4136     124 -63.3501     125 -63.3084
     126 -63.4853     127 -63.4061     128 -64.3890     129 -64.1996     130 -64.1231
     131 -64.1490     132 -64.1596     133 -64.2381     134 -64.1233     135 -64.1086
     136 -64.1115     137 -64.0837     138 -64.4317     139 -64.1864     140 -64.1288
     141 -64.1176     142 -64.2080     143 -64.5652     144 -64.2954     145 -63.1033
     146 -63.1162     147 -63.0823     148 -63.1147     149 -63.4475     150 -63.0628
     151 -63.0939     152 -63.1041     153 -63.0474     154 -63.4013     155 -63.1052
     156 -63.0790     157 -63.1020     158 -63.1291     159 -64.0951     160 -64.1831
     161 -64.2621     162 -64.1781     163 -64.1776     164 -64.2221     165 -64.1461
     166 -64.1377     167 -64.1526     168 -64.2006     169 -64.1717     170 -64.1630
     171 -64.1283     172 -64.2166     173 -64.2188     174 -64.1576     175 -64.1989
     176 -63.1007     177 -63.0380     178 -64.3573     179 -63.1247     180 -63.0613
     181 -63.0758     182 -63.1178     183 -64.5854     184 -63.3963     185 -63.1062
     186 -63.0885     187 -63.0591     188 -63.1172     189 -63.3482     190 -63.0515
     191 -63.0991     192 -64.2409     193 -64.2134     194 -64.3079     195 -64.2930
     196 -64.2188     197 -64.2150     198 -64.2625     199 -64.3073     200 -64.3014
     201 -64.3771     202 -64.1928     203 -64.2010     204 -64.3718     205 -64.2809
     206 -64.1935     207 -64.2089     208 -42.7018



 E-fermi :  -1.2479     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2295627616

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8152      1.00000
      2     -23.7515      1.00000
      3     -23.7173      1.00000
      4     -23.6960      1.00000
      5     -23.5932      1.00000
      6     -23.5843      1.00000
      7     -23.5552      1.00000
      8     -23.5503      1.00000
      9     -23.4658      1.00000
     10     -23.3749      1.00000
     11     -23.3373      1.00000
     12     -23.2869      1.00000
     13     -23.2714      1.00000
     14     -23.2544      1.00000
     15     -23.2460      1.00000
     16     -23.2250      1.00000
     17     -23.0493      1.00000
     18     -23.0285      1.00000
     19     -23.0126      1.00000
     20     -22.9969      1.00000
     21     -22.9898      1.00000
     22     -22.9832      1.00000
     23     -22.9624      1.00000
     24     -22.9578      1.00000
     25     -22.9518      1.00000
     26     -22.9454      1.00000
     27     -22.9305      1.00000
     28     -22.9264      1.00000
     29     -22.7013      1.00000
     30     -22.6200      1.00000
     31     -22.5770      1.00000
     32     -22.5486      1.00000
     33     -22.4486      1.00000
     34     -22.3991      1.00000
     35     -22.3685      1.00000
     36     -22.3446      1.00000
     37     -22.3390      1.00000
     38     -22.3368      1.00000
     39     -22.3158      1.00000
     40     -22.3102      1.00000
     41     -22.2979      1.00000
     42     -22.2891      1.00000
     43     -22.2749      1.00000
     44     -22.2606      1.00000
     45     -22.1380      1.00000
     46     -21.9738      1.00000
     47     -21.9383      1.00000
     48     -21.9059      1.00000
     49     -21.8618      1.00000
     50     -21.8557      1.00000
     51     -21.8537      1.00000
     52     -21.8295      1.00000
     53     -21.8208      1.00000
     54     -21.8180      1.00000
     55     -21.8154      1.00000
     56     -21.8140      1.00000
     57     -21.8072      1.00000
     58     -21.8000      1.00000
     59     -21.7969      1.00000
     60     -21.7899      1.00000
     61     -21.7864      1.00000
     62     -21.7778      1.00000
     63     -21.7611      1.00000
     64     -21.7542      1.00000
     65     -21.7486      1.00000
     66     -21.7439      1.00000
     67     -21.7377      1.00000
     68     -21.5982      1.00000
     69     -21.5806      1.00000
     70     -21.5174      1.00000
     71     -21.4937      1.00000
     72     -21.4792      1.00000
     73     -21.4476      1.00000
     74     -21.4348      1.00000
     75     -21.4117      1.00000
     76     -21.4014      1.00000
     77     -21.3831      1.00000
     78     -21.3721      1.00000
     79     -21.3640      1.00000
     80     -21.3558      1.00000
     81     -21.3239      1.00000
     82     -21.3169      1.00000
     83     -21.2881      1.00000
     84     -21.2856      1.00000
     85     -21.2781      1.00000
     86     -21.2651      1.00000
     87     -21.2343      1.00000
     88     -21.1533      1.00000
     89     -21.1433      1.00000
     90     -21.0874      1.00000
     91     -21.0800      1.00000
     92     -21.0695      1.00000
     93     -21.0478      1.00000
     94     -21.0457      1.00000
     95     -21.0290      1.00000
     96     -21.0111      1.00000
     97     -21.0006      1.00000
     98     -20.9868      1.00000
     99     -20.9819      1.00000
    100     -20.9745      1.00000
    101     -20.9704      1.00000
    102     -20.9613      1.00000
    103     -20.9539      1.00000
    104     -20.9526      1.00000
    105     -20.9316      1.00000
    106     -20.9153      1.00000
    107     -20.9136      1.00000
    108     -20.9052      1.00000
    109     -20.8956      1.00000
    110     -20.8858      1.00000
    111     -20.8794      1.00000
    112     -20.8766      1.00000
    113     -20.8718      1.00000
    114     -20.8704      1.00000
    115     -20.8343      1.00000
    116     -20.8218      1.00000
    117     -20.7328      1.00000
    118     -20.7268      1.00000
    119     -20.6961      1.00000
    120     -20.6848      1.00000
    121     -20.6552      1.00000
    122     -20.6495      1.00000
    123     -20.5444      1.00000
    124     -20.5419      1.00000
    125     -20.5214      1.00000
    126     -20.5136      1.00000
    127     -20.4830      1.00000
    128     -20.4754      1.00000
    129     -13.5587      1.00000
    130     -13.5532      1.00000
    131     -13.5484      1.00000
    132     -13.5413      1.00000
    133     -13.5317      1.00000
    134     -13.5301      1.00000
    135     -13.5227      1.00000
    136     -13.5169      1.00000
    137     -13.5122      1.00000
    138     -13.5000      1.00000
    139     -13.4977      1.00000
    140     -13.4913      1.00000
    141     -13.4853      1.00000
    142     -13.4829      1.00000
    143     -13.4763      1.00000
    144     -13.4751      1.00000
    145     -13.4636      1.00000
    146     -13.4573      1.00000
    147     -13.4551      1.00000
    148     -13.4533      1.00000
    149     -13.4486      1.00000
    150     -13.4477      1.00000
    151     -13.4353      1.00000
    152     -13.4288      1.00000
    153     -13.4249      1.00000
    154     -13.4243      1.00000
    155     -13.4187      1.00000
    156     -13.4168      1.00000
    157     -13.4083      1.00000
    158     -13.4073      1.00000
    159     -13.3947      1.00000
    160     -13.3943      1.00000
    161     -13.3901      1.00000
    162     -13.3849      1.00000
    163     -13.3845      1.00000
    164     -13.3796      1.00000
    165     -13.3755      1.00000
    166     -13.3730      1.00000
    167     -13.3709      1.00000
    168     -13.3707      1.00000
    169     -13.3559      1.00000
    170     -13.3530      1.00000
    171     -13.3498      1.00000
    172     -13.3370      1.00000
    173     -13.3341      1.00000
    174     -13.3202      1.00000
    175     -13.3044      1.00000
    176     -13.3001      1.00000
    177     -11.5755      1.00000
    178     -11.4691      1.00000
    179     -11.3958      1.00000
    180     -11.3697      1.00000
    181     -10.9636      1.00000
    182     -10.9545      1.00000
    183     -10.8618      1.00000
    184     -10.8376      1.00000
    185     -10.8210      1.00000
    186     -10.8035      1.00000
    187     -10.7505      1.00000
    188     -10.7174      1.00000
    189     -10.6781      1.00000
    190     -10.6043      1.00000
    191     -10.5693      1.00000
    192     -10.5217      1.00000
    193     -10.2145      1.00000
    194     -10.1580      1.00000
    195     -10.1250      1.00000
    196     -10.0996      1.00000
    197     -10.0406      1.00000
    198     -10.0015      1.00000
    199      -9.9663      1.00000
    200      -9.9627      1.00000
    201      -9.9320      1.00000
    202      -9.8330      1.00000
    203      -9.8043      1.00000
    204      -9.7731      1.00000
    205      -9.5443      1.00000
    206      -9.4760      1.00000
    207      -9.3125      1.00000
    208      -9.2648      1.00000
    209      -9.0645      1.00000
    210      -9.0386      1.00000
    211      -9.0226      1.00000
    212      -8.9328      1.00000
    213      -8.8909      1.00000
    214      -8.8442      1.00000
    215      -8.8353      1.00000
    216      -8.8078      1.00000
    217      -8.8062      1.00000
    218      -8.7817      1.00000
    219      -8.7597      1.00000
    220      -8.7442      1.00000
    221      -8.6405      1.00000
    222      -8.5753      1.00000
    223      -8.4732      1.00000
    224      -8.4026      1.00000
    225      -8.3553      1.00000
    226      -8.1987      1.00000
    227      -8.1866      1.00000
    228      -8.1429      1.00000
    229      -8.0594      1.00000
    230      -8.0362      1.00000
    231      -7.9922      1.00000
    232      -7.9830      1.00000
    233      -7.9718      1.00000
    234      -7.9469      1.00000
    235      -7.9121      1.00000
    236      -7.9006      1.00000
    237      -7.8895      1.00000
    238      -7.8618      1.00000
    239      -7.8389      1.00000
    240      -7.8206      1.00000
    241      -7.8049      1.00000
    242      -7.7853      1.00000
    243      -7.7727      1.00000
    244      -7.7166      1.00000
    245      -7.7130      1.00000
    246      -7.6907      1.00000
    247      -7.6646      1.00000
    248      -7.6382      1.00000
    249      -7.5908      1.00000
    250      -7.5540      1.00000
    251      -7.5383      1.00000
    252      -7.5259      1.00000
    253      -7.5154      1.00000
    254      -7.4695      1.00000
    255      -7.4470      1.00000
    256      -7.4035      1.00000
    257      -7.3975      1.00000
    258      -7.3918      1.00000
    259      -7.3422      1.00000
    260      -7.3322      1.00000
    261      -7.2828      1.00000
    262      -7.1992      1.00000
    263      -6.8877      1.00000
    264      -6.8546      1.00000
    265      -6.8343      1.00000
    266      -6.8003      1.00000
    267      -6.7749      1.00000
    268      -6.7698      1.00000
    269      -6.7433      1.00000
    270      -6.7364      1.00000
    271      -6.7014      1.00000
    272      -6.6944      1.00000
    273      -6.6770      1.00000
    274      -6.6544      1.00000
    275      -6.6405      1.00000
    276      -6.5979      1.00000
    277      -6.5947      1.00000
    278      -6.5680      1.00000
    279      -6.5502      1.00000
    280      -6.5438      1.00000
    281      -6.5150      1.00000
    282      -6.4839      1.00000
    283      -6.4645      1.00000
    284      -6.4300      1.00000
    285      -6.4106      1.00000
    286      -6.3988      1.00000
    287      -6.3870      1.00000
    288      -6.3701      1.00000
    289      -6.3597      1.00000
    290      -6.3142      1.00000
    291      -6.2888      1.00000
    292      -6.2829      1.00000
    293      -6.2481      1.00000
    294      -6.2227      1.00000
    295      -6.2053      1.00000
    296      -6.1851      1.00000
    297      -6.1805      1.00000
    298      -6.1683      1.00000
    299      -6.1419      1.00000
    300      -6.1267      1.00000
    301      -6.1102      1.00000
    302      -6.0714      1.00000
    303      -6.0686      1.00000
    304      -6.0486      1.00000
    305      -6.0308      1.00000
    306      -6.0144      1.00000
    307      -5.9938      1.00000
    308      -5.9593      1.00000
    309      -5.9133      1.00000
    310      -5.8686      1.00000
    311      -5.8339      1.00000
    312      -5.7926      1.00000
    313      -5.7658      1.00000
    314      -5.7428      1.00000
    315      -5.7283      1.00000
    316      -5.7035      1.00000
    317      -5.6788      1.00000
    318      -5.5726      1.00000
    319      -5.5526      1.00000
    320      -5.5182      1.00000
    321      -5.5090      1.00000
    322      -5.4261      1.00000
    323      -5.4016      1.00000
    324      -5.3929      1.00000
    325      -5.3644      1.00000
    326      -5.3461      1.00000
    327      -5.3382      1.00000
    328      -5.2963      1.00000
    329      -5.2882      1.00000
    330      -5.2730      1.00000
    331      -5.2399      1.00000
    332      -5.2039      1.00000
    333      -5.1984      1.00000
    334      -5.1642      1.00000
    335      -5.1566      1.00000
    336      -5.1121      1.00000
    337      -5.1057      1.00000
    338      -5.0785      1.00000
    339      -5.0671      1.00000
    340      -5.0417      1.00000
    341      -4.9932      1.00000
    342      -4.9793      1.00000
    343      -4.9690      1.00000
    344      -4.9528      1.00000
    345      -4.9399      1.00000
    346      -4.9262      1.00000
    347      -4.9114      1.00000
    348      -4.9039      1.00000
    349      -4.9004      1.00000
    350      -4.8690      1.00000
    351      -4.8520      1.00000
    352      -4.8348      1.00000
    353      -4.8205      1.00000
    354      -4.8118      1.00000
    355      -4.8060      1.00000
    356      -4.7826      1.00000
    357      -4.7813      1.00000
    358      -4.7593      1.00000
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    361      -4.7026      1.00000
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    364      -4.6731      1.00000
    365      -4.6621      1.00000
    366      -4.6559      1.00000
    367      -4.6453      1.00000
    368      -4.6115      1.00000
    369      -4.5949      1.00000
    370      -4.5791      1.00000
    371      -4.5632      1.00000
    372      -4.5530      1.00000
    373      -4.5443      1.00000
    374      -4.5332      1.00000
    375      -4.5177      1.00000
    376      -4.4964      1.00000
    377      -4.4776      1.00000
    378      -4.4735      1.00000
    379      -4.4658      1.00000
    380      -4.4594      1.00000
    381      -4.4388      1.00000
    382      -4.4313      1.00000
    383      -4.4258      1.00000
    384      -4.4037      1.00000
    385      -4.3998      1.00000
    386      -4.3959      1.00000
    387      -4.3746      1.00000
    388      -4.3593      1.00000
    389      -4.3370      1.00000
    390      -4.3187      1.00000
    391      -4.3131      1.00000
    392      -4.3069      1.00000
    393      -4.2868      1.00000
    394      -4.2776      1.00000
    395      -4.2567      1.00000
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    399      -4.1932      1.00000
    400      -4.1853      1.00000
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    410      -3.9960      1.00000
    411      -3.9700      1.00000
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    429      -3.6873      1.00000
    430      -3.6722      1.00000
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    471      -3.1851      1.00000
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    731      11.8063      0.00000
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    768      12.3492      0.00000
 Fermi energy:        -1.2479056274

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7807      1.00000
      2     -23.7481      1.00000
      3     -23.7188      1.00000
      4     -23.6905      1.00000
      5     -23.5868      1.00000
      6     -23.5826      1.00000
      7     -23.5550      1.00000
      8     -23.5461      1.00000
      9     -23.4145      1.00000
     10     -23.3831      1.00000
     11     -23.3422      1.00000
     12     -23.2840      1.00000
     13     -23.2646      1.00000
     14     -23.2504      1.00000
     15     -23.2423      1.00000
     16     -23.2211      1.00000
     17     -23.0403      1.00000
     18     -23.0213      1.00000
     19     -23.0056      1.00000
     20     -22.9992      1.00000
     21     -22.9923      1.00000
     22     -22.9787      1.00000
     23     -22.9600      1.00000
     24     -22.9539      1.00000
     25     -22.9491      1.00000
     26     -22.9419      1.00000
     27     -22.9274      1.00000
     28     -22.9213      1.00000
     29     -22.6370      1.00000
     30     -22.6149      1.00000
     31     -22.5776      1.00000
     32     -22.5433      1.00000
     33     -22.4313      1.00000
     34     -22.3830      1.00000
     35     -22.3599      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3326      1.00000
     39     -22.3117      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2871      1.00000
     43     -22.2744      1.00000
     44     -22.2519      1.00000
     45     -21.9651      1.00000
     46     -21.9454      1.00000
     47     -21.9122      1.00000
     48     -21.8629      1.00000
     49     -21.8608      1.00000
     50     -21.8493      1.00000
     51     -21.8374      1.00000
     52     -21.8209      1.00000
     53     -21.8189      1.00000
     54     -21.8172      1.00000
     55     -21.8132      1.00000
     56     -21.8080      1.00000
     57     -21.7996      1.00000
     58     -21.7968      1.00000
     59     -21.7896      1.00000
     60     -21.7863      1.00000
     61     -21.7773      1.00000
     62     -21.7579      1.00000
     63     -21.7486      1.00000
     64     -21.7438      1.00000
     65     -21.7379      1.00000
     66     -21.7346      1.00000
     67     -21.6073      1.00000
     68     -21.5735      1.00000
     69     -21.5380      1.00000
     70     -21.4885      1.00000
     71     -21.4677      1.00000
     72     -21.4451      1.00000
     73     -21.4240      1.00000
     74     -21.4127      1.00000
     75     -21.3813      1.00000
     76     -21.3706      1.00000
     77     -21.3649      1.00000
     78     -21.3241      1.00000
     79     -21.3230      1.00000
     80     -21.2880      1.00000
     81     -21.2845      1.00000
     82     -21.2735      1.00000
     83     -21.2465      1.00000
     84     -21.2230      1.00000
     85     -21.1648      1.00000
     86     -21.1620      1.00000
     87     -21.1411      1.00000
     88     -21.1227      1.00000
     89     -21.0972      1.00000
     90     -21.0773      1.00000
     91     -21.0675      1.00000
     92     -21.0623      1.00000
     93     -21.0446      1.00000
     94     -21.0420      1.00000
     95     -21.0101      1.00000
     96     -21.0008      1.00000
     97     -20.9963      1.00000
     98     -20.9819      1.00000
     99     -20.9748      1.00000
    100     -20.9724      1.00000
    101     -20.9702      1.00000
    102     -20.9604      1.00000
    103     -20.9528      1.00000
    104     -20.9443      1.00000
    105     -20.9161      1.00000
    106     -20.9151      1.00000
    107     -20.9132      1.00000
    108     -20.8974      1.00000
    109     -20.8933      1.00000
    110     -20.8836      1.00000
    111     -20.8783      1.00000
    112     -20.8718      1.00000
    113     -20.8703      1.00000
    114     -20.8341      1.00000
    115     -20.8298      1.00000
    116     -20.8217      1.00000
    117     -20.7324      1.00000
    118     -20.7268      1.00000
    119     -20.6952      1.00000
    120     -20.6849      1.00000
    121     -20.6552      1.00000
    122     -20.6495      1.00000
    123     -20.5441      1.00000
    124     -20.5418      1.00000
    125     -20.5205      1.00000
    126     -20.5138      1.00000
    127     -20.4830      1.00000
    128     -20.4754      1.00000
    129     -13.5591      1.00000
    130     -13.5533      1.00000
    131     -13.5484      1.00000
    132     -13.5413      1.00000
    133     -13.5318      1.00000
    134     -13.5302      1.00000
    135     -13.5227      1.00000
    136     -13.5169      1.00000
    137     -13.5122      1.00000
    138     -13.5000      1.00000
    139     -13.4980      1.00000
    140     -13.4909      1.00000
    141     -13.4855      1.00000
    142     -13.4831      1.00000
    143     -13.4764      1.00000
    144     -13.4752      1.00000
    145     -13.4630      1.00000
    146     -13.4573      1.00000
    147     -13.4551      1.00000
    148     -13.4533      1.00000
    149     -13.4486      1.00000
    150     -13.4477      1.00000
    151     -13.4353      1.00000
    152     -13.4288      1.00000
    153     -13.4249      1.00000
    154     -13.4243      1.00000
    155     -13.4184      1.00000
    156     -13.4167      1.00000
    157     -13.4082      1.00000
    158     -13.4073      1.00000
    159     -13.3947      1.00000
    160     -13.3943      1.00000
    161     -13.3901      1.00000
    162     -13.3848      1.00000
    163     -13.3844      1.00000
    164     -13.3795      1.00000
    165     -13.3755      1.00000
    166     -13.3729      1.00000
    167     -13.3709      1.00000
    168     -13.3707      1.00000
    169     -13.3559      1.00000
    170     -13.3529      1.00000
    171     -13.3498      1.00000
    172     -13.3370      1.00000
    173     -13.3341      1.00000
    174     -13.3202      1.00000
    175     -13.3044      1.00000
    176     -13.3001      1.00000
    177     -11.5689      1.00000
    178     -11.4565      1.00000
    179     -11.3792      1.00000
    180     -11.3417      1.00000
    181     -10.9571      1.00000
    182     -10.9410      1.00000
    183     -10.8285      1.00000
    184     -10.8167      1.00000
    185     -10.8093      1.00000
    186     -10.7716      1.00000
    187     -10.7130      1.00000
    188     -10.6987      1.00000
    189     -10.6565      1.00000
    190     -10.5913      1.00000
    191     -10.5493      1.00000
    192     -10.4918      1.00000
    193     -10.1667      1.00000
    194     -10.1223      1.00000
    195     -10.0955      1.00000
    196     -10.0562      1.00000
    197     -10.0334      1.00000
    198      -9.9950      1.00000
    199      -9.9508      1.00000
    200      -9.9071      1.00000
    201      -9.8361      1.00000
    202      -9.8136      1.00000
    203      -9.7732      1.00000
    204      -9.7673      1.00000
    205      -9.2571      1.00000
    206      -9.0577      1.00000
    207      -8.9880      1.00000
    208      -8.9581      1.00000
    209      -8.9159      1.00000
    210      -8.8863      1.00000
    211      -8.8288      1.00000
    212      -8.8224      1.00000
    213      -8.7955      1.00000
    214      -8.7826      1.00000
    215      -8.7641      1.00000
    216      -8.6654      1.00000
    217      -8.6169      1.00000
    218      -8.4769      1.00000
    219      -8.4171      1.00000
    220      -8.3729      1.00000
    221      -8.2189      1.00000
    222      -8.1883      1.00000
    223      -8.1320      1.00000
    224      -8.0770      1.00000
    225      -8.0375      1.00000
    226      -8.0076      1.00000
    227      -7.9866      1.00000
    228      -7.9690      1.00000
    229      -7.9632      1.00000
    230      -7.9120      1.00000
    231      -7.9036      1.00000
    232      -7.8877      1.00000
    233      -7.8592      1.00000
    234      -7.8386      1.00000
    235      -7.8213      1.00000
    236      -7.8099      1.00000
    237      -7.7852      1.00000
    238      -7.7760      1.00000
    239      -7.7207      1.00000
    240      -7.7127      1.00000
    241      -7.6926      1.00000
    242      -7.6854      1.00000
    243      -7.6320      1.00000
    244      -7.5883      1.00000
    245      -7.5580      1.00000
    246      -7.5480      1.00000
    247      -7.5263      1.00000
    248      -7.4983      1.00000
    249      -7.4733      1.00000
    250      -7.4566      1.00000
    251      -7.4042      1.00000
    252      -7.3982      1.00000
    253      -7.3613      1.00000
    254      -7.3527      1.00000
    255      -7.3223      1.00000
    256      -7.2664      1.00000
    257      -7.1184      1.00000
    258      -6.9999      1.00000
    259      -6.8718      1.00000
    260      -6.8448      1.00000
    261      -6.8022      1.00000
    262      -6.7889      1.00000
    263      -6.7789      1.00000
    264      -6.7673      1.00000
    265      -6.7572      1.00000
    266      -6.7393      1.00000
    267      -6.7200      1.00000
    268      -6.6966      1.00000
    269      -6.6787      1.00000
    270      -6.6619      1.00000
    271      -6.6513      1.00000
    272      -6.6219      1.00000
    273      -6.5915      1.00000
    274      -6.5798      1.00000
    275      -6.5519      1.00000
    276      -6.5442      1.00000
    277      -6.5425      1.00000
    278      -6.5031      1.00000
    279      -6.4874      1.00000
    280      -6.4683      1.00000
    281      -6.4435      1.00000
    282      -6.4211      1.00000
    283      -6.3986      1.00000
    284      -6.3895      1.00000
    285      -6.3737      1.00000
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    768      12.3607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.003  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.756   0.051  -0.147  -0.769  -0.057   0.135  -0.030   0.001   0.012  -0.009   0.029  -0.005   0.009
  0.051   2.582  -0.011  -0.057  -0.606   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.064  -0.122   0.034   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.606   0.007   0.064   0.641  -0.003   0.079   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.030  -0.072   0.043   0.034   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.696
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.704   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0416: real time      0.0419
    FORHF :  cpu time    156.5544: real time    157.4683
    FORNL :  cpu time      0.6525: real time      0.6555
    STRESS:  cpu time      2.1040: real time      2.1138
    FORCOR:  cpu time      0.2123: real time      0.2133
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.80134-13341.58293-14526.86482   331.47842  -222.88563   894.87553
  Hartree  8697.53004  9745.37307  8670.75720   208.06139  -170.27090   710.67921
  E(xc)   -3261.09711 -3257.02301 -3259.95859    -0.99687    -0.05681     0.28575
  Local  -10023.10893-12223.83348 -9963.73985  -534.80736   397.76884 -1601.92469
  n-local  -530.32418  -581.85910  -550.32748    13.07014     0.04130    -3.27676
  augment   651.95763   657.59142   653.55614    -3.82127     0.21642    -0.83847
  Kinetic 19621.60914 19629.95438 19621.16223   -10.56185     7.45742    -1.50238
  Fock    -3082.96208 -3078.52493 -3082.25574     0.35004    -1.32374     0.93031
  -------------------------------------------------------------------------------------
  Total     -48.97646   -52.68419   -40.45052     2.77264    10.94690    -0.77149
  in kB     -25.89095   -27.85101   -21.38379     1.46573     5.78698    -0.40784
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.965E+01 0.311E+02   -.389E+01 0.996E+01 -.305E+02   0.280E+00 -.218E+00 -.435E+00
   0.215E+01 -.585E+01 0.206E+02   -.250E+01 0.560E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.695E+00 0.722E+01 0.278E+02   -.643E+00 -.800E+01 -.274E+02   -.280E-01 0.571E+00 -.278E+00
   -.364E+01 -.112E+02 0.313E+02   0.317E+01 0.108E+02 -.308E+02   0.342E+00 0.328E+00 -.400E+00
   0.417E+01 -.695E+01 0.317E+02   -.445E+01 0.673E+01 -.310E+02   0.207E+00 0.164E+00 -.455E+00
   0.543E+01 0.380E+01 0.235E+02   -.573E+01 -.375E+01 -.230E+02   0.222E+00 -.316E-01 -.390E+00
   0.110E+01 -.593E+01 0.288E+02   -.160E+01 0.553E+01 -.283E+02   0.365E+00 0.285E+00 -.388E+00
   0.186E+02 -.171E+02 0.265E+02   -.184E+02 0.163E+02 -.260E+02   -.108E+00 0.578E+00 -.346E+00
   0.193E+00 0.180E+01 -.188E+02   0.471E-01 -.149E+01 0.184E+02   -.178E+00 -.236E+00 0.255E+00
   -.101E+01 0.887E+01 -.274E+02   0.128E+01 -.856E+01 0.269E+02   -.193E+00 -.233E+00 0.338E+00
   -.281E+01 0.662E+01 -.286E+02   0.311E+01 -.657E+01 0.279E+02   -.220E+00 -.362E-01 0.510E+00
   -.366E+01 0.462E+01 -.258E+02   0.398E+01 -.437E+01 0.252E+02   -.234E+00 -.184E+00 0.407E+00
   -.678E+01 0.270E+01 -.224E+02   0.716E+01 -.235E+01 0.219E+02   -.277E+00 -.261E+00 0.345E+00
   -.149E+02 0.157E+02 -.478E+02   0.151E+02 -.152E+02 0.475E+02   -.165E+00 -.329E+00 0.268E+00
   -.420E+01 0.732E+01 -.265E+02   0.454E+01 -.706E+01 0.260E+02   -.254E+00 -.190E+00 0.412E+00
   -.272E+01 -.123E+02 -.335E+02   0.311E+01 0.120E+02 0.328E+02   -.292E+00 0.226E+00 0.520E+00
   -.134E+02 -.492E+01 -.565E+01   0.126E+02 0.456E+01 0.480E+01   0.876E+00 0.391E+00 0.889E+00
   -.112E+02 -.788E+01 -.693E+01   0.104E+02 0.719E+01 0.609E+01   0.770E+00 0.752E+00 0.885E+00
   -.122E+02 -.716E+01 -.600E+01   0.115E+02 0.642E+01 0.522E+01   0.796E+00 0.799E+00 0.809E+00
   -.113E+02 -.747E+01 -.460E+01   0.108E+02 0.684E+01 0.391E+01   0.546E+00 0.680E+00 0.706E+00
   -.119E+02 -.570E+01 -.629E+01   0.119E+02 0.614E+01 0.601E+01   0.414E-01 -.446E+00 0.286E+00
   -.122E+02 -.615E+01 -.521E+01   0.115E+02 0.552E+01 0.441E+01   0.789E+00 0.690E+00 0.826E+00
   -.113E+02 -.679E+01 -.577E+01   0.105E+02 0.615E+01 0.506E+01   0.806E+00 0.695E+00 0.731E+00
   0.127E+02 0.821E+01 0.651E+01   -.120E+02 -.755E+01 -.570E+01   -.795E+00 -.721E+00 -.846E+00
   0.128E+02 0.546E+01 0.560E+01   -.120E+02 -.485E+01 -.482E+01   -.803E+00 -.666E+00 -.806E+00
   0.147E+02 0.723E+01 0.905E+01   -.141E+02 -.653E+01 -.871E+01   -.560E+00 -.762E+00 -.350E+00
   0.130E+02 0.866E+01 0.571E+01   -.123E+02 -.798E+01 -.484E+01   -.779E+00 -.734E+00 -.910E+00
   0.115E+02 0.702E+01 0.498E+01   -.107E+02 -.633E+01 -.424E+01   -.850E+00 -.752E+00 -.769E+00
   0.964E+01 0.243E+01 0.276E+01   -.887E+01 -.180E+01 -.194E+01   -.813E+00 -.680E+00 -.860E+00
   0.116E+02 0.689E+01 0.719E+01   -.108E+02 -.622E+01 -.637E+01   -.883E+00 -.726E+00 -.854E+00
   0.123E+02 0.119E+02 0.145E+01   -.116E+02 -.103E+02 -.153E+01   -.753E+00 -.163E+01 0.929E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.169E+02   -.215E+01 -.412E+00 0.487E+00
   -.155E+02 -.169E+02 -.213E+02   0.176E+02 0.175E+02 0.206E+02   -.210E+01 -.564E+00 0.634E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.137E+00 0.723E+00
   -.191E+02 -.587E+01 -.225E+02   0.210E+02 0.587E+01 0.220E+02   -.186E+01 -.292E-02 0.443E+00
   -.186E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.704E+00
   -.192E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.385E+00 0.442E+00
   -.169E+02 -.120E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.266E+00 0.399E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.146E+00 0.607E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.395E-03 -.600E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.112E+00 -.474E+00
   0.194E+02 0.130E+02 0.186E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.431E+00 -.585E+00
   0.187E+02 0.122E+02 0.178E+02   -.208E+02 -.126E+02 -.173E+02   0.201E+01 0.393E+00 -.431E+00
   -.448E-01 0.995E+01 0.190E+02   -.160E+01 -.104E+02 -.183E+02   0.162E+01 0.418E+00 -.743E+00
   0.185E+02 0.118E+02 0.181E+02   -.211E+02 -.116E+02 -.171E+02   0.262E+01 -.205E+00 -.926E+00
   0.178E+02 0.101E+02 0.177E+02   -.199E+02 -.104E+02 -.171E+02   0.201E+01 0.315E+00 -.618E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.561E+00 -.645E+00
   -.695E+01 0.584E+01 -.234E+02   0.946E+01 -.541E+01 0.205E+02   -.247E+01 -.430E+00 0.287E+01
   0.580E+01 0.532E+01 -.385E+02   -.373E+01 -.541E+01 0.367E+02   -.205E+01 0.811E-01 0.178E+01
   -.961E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.917E-01 0.262E+01
   -.921E+01 0.857E+01 -.269E+02   0.115E+02 -.861E+01 0.243E+02   -.222E+01 0.365E-01 0.261E+01
   -.966E+01 0.662E+01 -.250E+02   0.114E+02 -.649E+01 0.231E+02   -.167E+01 -.126E+00 0.190E+01
   -.127E+02 0.762E+01 -.286E+02   0.148E+02 -.737E+01 0.256E+02   -.211E+01 -.246E+00 0.289E+01
   -.658E+01 0.102E+02 -.254E+02   0.897E+01 -.101E+02 0.227E+02   -.235E+01 -.102E+00 0.267E+01
   -.755E+01 0.943E+01 -.252E+02   0.991E+01 -.930E+01 0.226E+02   -.233E+01 -.134E+00 0.258E+01
   0.128E+02 -.139E+02 0.261E+02   -.152E+02 0.138E+02 -.234E+02   0.243E+01 0.460E-01 -.261E+01
   0.912E+01 -.903E+01 0.235E+02   -.115E+02 0.902E+01 -.210E+02   0.230E+01 0.140E-01 -.247E+01
   0.976E+01 -.375E+01 0.255E+02   -.123E+02 0.300E+01 -.224E+02   0.247E+01 0.743E+00 -.302E+01
   0.609E+01 -.926E+01 0.269E+02   -.851E+01 0.891E+01 -.247E+02   0.239E+01 0.349E+00 -.223E+01
   0.206E+01 -.164E+02 0.248E+02   -.435E+01 0.164E+02 -.222E+02   0.227E+01 0.607E-01 -.253E+01
   0.698E+01 -.873E+01 0.232E+02   -.937E+01 0.878E+01 -.205E+02   0.235E+01 -.378E-01 -.273E+01
   0.652E+01 -.655E+01 0.248E+02   -.851E+01 0.633E+01 -.224E+02   0.197E+01 0.230E+00 -.232E+01
   0.779E+01 -.105E+02 0.281E+02   -.101E+02 0.965E+01 -.247E+02   0.223E+01 0.827E+00 -.336E+01
   0.185E+01 -.245E+02 0.558E+01   -.514E+01 0.230E+02 -.551E+01   0.323E+01 0.150E+01 -.690E-01
   0.394E+00 -.100E+02 -.157E+02   -.386E+01 0.806E+01 0.180E+02   0.341E+01 0.192E+01 -.224E+01
   0.102E+01 -.137E+02 -.112E+02   -.422E+01 0.118E+02 0.130E+02   0.315E+01 0.184E+01 -.179E+01
   0.118E+01 -.180E+02 -.130E+02   -.454E+01 0.160E+02 0.149E+02   0.331E+01 0.199E+01 -.193E+01
   0.316E+00 -.185E+02 -.116E+02   -.354E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.199E+01
   0.112E+00 -.155E+02 -.148E+02   -.306E+01 0.138E+02 0.163E+02   0.290E+01 0.172E+01 -.145E+01
   0.263E+00 -.149E+02 -.112E+02   -.367E+01 0.130E+02 0.133E+02   0.336E+01 0.189E+01 -.202E+01
   0.126E+01 -.177E+02 -.121E+02   -.441E+01 0.158E+02 0.140E+02   0.311E+01 0.186E+01 -.190E+01
   0.106E+01 0.149E+02 0.140E+02   0.208E+01 -.130E+02 -.159E+02   -.310E+01 -.186E+01 0.182E+01
   -.110E+01 0.162E+02 0.112E+02   0.433E+01 -.142E+02 -.132E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.278E+02 0.210E+02   -.124E+02 -.266E+02 -.238E+02   -.144E+01 -.121E+01 0.267E+01
   -.793E+00 0.156E+02 0.128E+02   0.411E+01 -.138E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
   -.302E+01 0.143E+02 0.132E+02   0.635E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.172E+01 0.153E+02 0.758E+01   0.499E+01 -.134E+02 -.953E+01   -.322E+01 -.190E+01 0.192E+01
   -.475E+01 0.201E+02 0.153E+02   0.798E+01 -.180E+02 -.172E+02   -.318E+01 -.203E+01 0.187E+01
   0.568E+00 0.193E+02 0.128E+02   0.945E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.169E+01
   0.678E+02 0.677E+02 -.184E+02   -.808E+02 -.813E+02 0.249E+02   0.105E+02 0.111E+02 -.531E+01
   0.674E+02 0.673E+02 -.201E+02   -.787E+02 -.809E+02 0.266E+02   0.914E+01 0.110E+02 -.528E+01
   0.646E+02 0.657E+02 -.189E+02   -.773E+02 -.786E+02 0.256E+02   0.103E+02 0.104E+02 -.538E+01
   0.645E+02 0.643E+02 -.202E+02   -.771E+02 -.770E+02 0.268E+02   0.102E+02 0.103E+02 -.532E+01
   -.289E+02 0.945E+02 -.392E+02   0.155E+02 -.108E+03 0.459E+02   0.109E+02 0.112E+02 -.545E+01
   0.616E+02 0.666E+02 -.196E+02   -.746E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.541E+01
   0.638E+02 0.587E+02 -.230E+02   -.765E+02 -.713E+02 0.297E+02   0.103E+02 0.102E+02 -.544E+01
   0.637E+02 0.642E+02 -.219E+02   -.765E+02 -.770E+02 0.285E+02   0.104E+02 0.104E+02 -.535E+01
   -.653E+02 -.649E+02 0.191E+02   0.782E+02 0.777E+02 -.257E+02   -.104E+02 -.104E+02 0.538E+01
   -.640E+02 -.709E+02 0.160E+02   0.769E+02 0.831E+02 -.226E+02   -.105E+02 -.987E+01 0.537E+01
   -.688E+02 -.655E+02 0.223E+02   0.817E+02 0.785E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.669E+02 -.509E+02 0.105E+02   0.787E+02 0.629E+02 -.169E+02   -.955E+01 -.980E+01 0.514E+01
   -.630E+02 -.601E+02 0.213E+02   0.757E+02 0.729E+02 -.279E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.684E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.103E+02 -.107E+02 0.561E+01
   -.583E+02 -.691E+02 0.262E+02   0.704E+02 0.825E+02 -.332E+02   -.981E+01 -.108E+02 0.565E+01
   -.628E+02 -.637E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.527E+01
   -.312E+02 -.579E+02 -.793E+02   0.387E+02 0.671E+02 0.952E+02   -.604E+01 -.745E+01 -.128E+02
   -.161E+02 -.454E+02 -.105E+03   0.217E+02 0.533E+02 0.122E+03   -.453E+01 -.632E+01 -.143E+02
   -.330E+02 -.423E+02 -.818E+02   0.404E+02 0.503E+02 0.978E+02   -.594E+01 -.642E+01 -.129E+02
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 -----------------------------------------------------------------------------------------------
   0.159E+00 -.177E+01 0.150E+01   -.785E-12 -.270E-12 0.490E-12   0.383E+00 0.104E+01 -.104E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60171      2.72713      4.97489         0.002261      0.014400     -0.007701
      1.60848     -1.00067     11.88522        -0.002597     -0.000892      0.002290
      1.86006     10.11135      4.95444         0.012107     -0.006081      0.001008
     -0.22684      6.48371     11.87416        -0.012392     -0.006162      0.000731
     10.92758      2.64909      4.98985         0.000784      0.000129      0.001450
      8.95152     -0.96188     11.85072         0.002943      0.009822     -0.005652
      9.09859     10.12755      4.99107        -0.008430     -0.005252      0.002015
      7.20766      6.46142     11.84178         0.015666     -0.008469      0.002914
     -0.06708      1.22714      1.92128        -0.002870     -0.004028      0.006759
     -2.03758     -2.43381      8.79697         0.000086      0.001277     -0.000046
     -1.86928      8.70487      1.87731         0.000508     -0.002474      0.001283
     -3.84746      5.08523      8.77671         0.002115     -0.000097     -0.004079
      7.27354      1.22765      1.92002         0.002383      0.000473      0.001507
      5.29620     -2.40716      8.82074         0.000906      0.000909      0.004878
      5.46998      8.73353      1.89118         0.000711     -0.000378     -0.001525
      3.48326      5.02051      8.76735         0.002423     -0.011073      0.003130
      1.85145     -5.25405     12.34362        -0.003892     -0.002081      0.003184
      2.03422      5.95040      5.47038        -0.000114      0.000826      0.000055
      0.05587      2.29420     12.33842         0.000425     -0.000098     -0.000650
     11.18740     -1.59404      5.45759        -0.000516      0.000156     -0.000595
      9.20395     -5.19855     12.34804        -0.000882      0.001362     -0.000326
      9.36281      5.93583      5.46127         0.001520      0.001458      0.000311
      7.38021      2.28272     12.34182        -0.000745      0.001001     -0.000145
     -0.29714      5.45066      1.41684         0.000420     -0.001646     -0.002046
     -2.27916      1.81232      8.29926         0.001158     -0.000543      0.000228
     -2.12674     12.95702      1.38668        -0.002798     -0.001836     -0.002341
     -4.09181      9.30126      8.30024        -0.000148      0.000690      0.000635
      7.02081      5.44424      1.42768         0.000649      0.000105      0.000139
      5.04347      1.78361      8.30172         0.000904     -0.000795     -0.002642
      5.22499     12.96475      1.41862        -0.001557      0.000112     -0.000065
      3.23978      9.36174      8.26759         0.002028      0.003935      0.001648
      3.82975      5.40039      1.17234        -0.003278     -0.002996      0.000665
      1.84196      1.76389      8.06153         0.000515     -0.000829     -0.001434
      2.02958     12.89958      1.17072        -0.001510      0.001070      0.000701
      0.03140      9.28742      8.04060        -0.000488      0.001063      0.005229
     11.15945      5.39686      1.16926         0.002651      0.000807     -0.000637
      9.18582      1.74780      8.06225         0.001565      0.003251      0.000095
      9.34469     12.91585      1.16247        -0.000332      0.000343     -0.002391
      7.36823      9.24448      8.05971         0.000576     -0.000933      0.000772
     -0.28740     -1.50761      5.71796        -0.001656      0.002215      0.000615
     -2.26869     -5.17013     12.56619        -0.000724     -0.002235      0.000168
     -2.09463      5.98993      5.70385         0.002341      0.004256     -0.001250
     -4.07444      2.33680     12.58281        -0.005226      0.000913      0.001271
      7.11608     -1.53044      5.71511         0.000960     -0.000732     -0.001798
      5.03109     -5.17067     12.60326        -0.004263      0.000998      0.003627
      5.22873      5.98504      5.71256         0.000705     -0.000004     -0.000047
      3.24882      2.34010     12.58194        -0.000123      0.002324     -0.002117
      3.77093      2.42901      1.05770        -0.000403     -0.005853      0.004162
      1.74541     -1.22342      8.03004        -0.001870     -0.002954      0.000120
      1.97542      9.92496      1.07330        -0.001586     -0.001256     -0.000703
     -0.01674      6.29901      7.95659         0.000399     -0.000008     -0.000748
     11.09624      2.40107      1.08228        -0.000013      0.001597      0.000332
      9.17079     -1.23053      7.96656         0.002776      0.003064      0.000010
      9.30240      9.92698      1.07418         0.002771      0.002274     -0.002633
      7.31474      6.26837      7.95578         0.000462      0.000851      0.000351
     -0.23106      1.47004      5.80866         0.007752     -0.000477     -0.008473
     -2.22309     -2.18896     12.67810         0.004107     -0.003058      0.001655
     -2.04890      8.96850      5.80525         0.006449      0.003049     -0.000217
     -4.02365      5.31391     12.67740        -0.001735     -0.001000     -0.001062
      7.09070      1.45127      5.81494         0.002360     -0.000518     -0.001195
      5.09878     -2.19325     12.69118         0.000775      0.001806     -0.000164
      5.29460      8.96885      5.79826         0.009447      0.001917     -0.006059
      3.29152      5.31743     12.68243        -0.000828     -0.004849     -0.003112
      3.62031     -0.19591      2.67195        -0.004533     -0.003516      0.000717
      1.63173     -3.85306      9.63663        -0.002565      0.000900      0.004836
      1.83284      7.31804      2.74321        -0.000898     -0.001565      0.000068
     -0.15118      3.69233      9.62344         0.002925     -0.001088     -0.000983
     10.95634     -0.20594      2.74593        -0.002693     -0.000649     -0.003581
      8.98350     -3.84152      9.60577         0.003200      0.004271     -0.000121
      9.15709      7.31527      2.74308         0.003795      0.002308      0.003411
      7.17396      3.65750      9.62480         0.003982      0.008421      0.000199
     -0.09169      4.07489      4.13631        -0.001897      0.000261     -0.000821
     -2.07523      0.42299     11.01232         0.000479     -0.001856     -0.004094
     -1.95461     11.56634      4.10655        -0.007298      0.002046     -0.011725
     -3.87933      7.92443     11.01242        -0.000669     -0.002207     -0.000307
      7.22714      4.06259      4.14470         0.002047      0.000641      0.000461
      5.24718      0.41382     11.02080         0.000548      0.002369     -0.000373
      5.48103     11.57352      4.12501        -0.001546     -0.000588      0.000667
      3.40112      7.93234     11.02911        -0.000720      0.000253      0.001382
     -1.79944     -1.97682      5.84163        -0.000106     -0.000199     -0.002891
     -3.79757     -5.62031     12.70049         0.000513      0.002162     -0.002418
     -3.61973      5.54695      5.84181         0.001322      0.002751     -0.001504
     -5.60144      1.89618     12.71939         0.001755     -0.000565     -0.001651
      5.59882     -2.02214      5.87439         0.000466      0.000904      0.003501
      3.51708     -5.63751     12.73431        -0.002471      0.003766      0.005682
      3.69998      5.54750      5.85388         0.001124     -0.000075     -0.001263
      1.72295      1.90023     12.71922        -0.000791     -0.000623     -0.000183
      5.35591      5.83984      1.03728         0.000552     -0.003018      0.003564
      3.37549      2.17835      7.92457         0.002291      0.000081     -0.001432
      3.55297     13.34681      1.04557        -0.002192      0.000482      0.000592
      1.56753      9.70956      7.91232         0.001205      0.001728      0.005593
     12.68527      5.84036      1.03319        -0.000379      0.001358     -0.002398
     10.70534      2.20727      7.91217         0.001989      0.000471     -0.000572
     10.86807     13.36594      1.00988        -0.004517     -0.000716     -0.005073
      8.89147      9.69146      7.92561         0.000342     -0.000494     -0.001895
      3.88710      1.36593      2.28768        -0.007705     -0.001760      0.004558
      1.83536     -2.26283      9.26497        -0.002569     -0.000401      0.001052
      2.10038      8.88296      2.31296         0.002218     -0.001646     -0.002385
      0.10261      5.26424      9.20430         0.000867     -0.002310     -0.001612
     11.22380      1.36194      2.31936        -0.000931     -0.001231      0.001333
      9.28311     -2.28324      9.20142         0.005867      0.004569      0.001132
      9.42002      8.88232      2.31279        -0.000924     -0.000328     -0.000904
      7.44069      5.22157      9.19151        -0.000197     -0.005319      0.001332
     -0.34770      2.50775      4.56551        -0.001412      0.001599      0.001515
     -2.34115     -1.14323     11.44190         0.002553     -0.000230     -0.000950
     -2.18760     10.01655      4.56044         0.001894      0.002743      0.002996
     -4.15964      6.36380     11.44671         0.001211     -0.002846     -0.001952
      6.96563      2.49606      4.57766         0.000701     -0.000119     -0.001288
      4.97388     -1.15020     11.45300        -0.001707      0.000784     -0.000506
      5.18777     10.01437      4.55990        -0.000946     -0.002569      0.000632
      3.17872      6.37495     11.43803        -0.002618      0.001181     -0.002928
      5.03395      2.33291      0.10903        -0.006299     -0.008205      0.005446
      3.05173     -1.34093      7.11636         0.001411     -0.007954     -0.000750
      3.23488      9.86125      0.11151        -0.000697      0.000420     -0.002081
      1.25141      6.22380      7.00361         0.001918     -0.000055     -0.000306
     12.34601      2.28658      0.09975        -0.001257     -0.000685     -0.000699
     10.41874     -1.32725      6.99590         0.002206      0.003583      0.000833
     10.56426      9.84502      0.11584        -0.001435      0.000968      0.000686
      8.56987      6.20034      6.98962         0.000806      0.000400     -0.000707
     -1.48894      1.54672      6.76948        -0.002276      0.000087      0.004072
     -3.48386     -2.11992     13.64043        -0.000766     -0.004059     -0.002844
     -3.30520      9.04920      6.76621         0.001728      0.004053      0.003937
     -5.28870      5.38456     13.63340        -0.001929     -0.001583     -0.001614
      5.82105      1.51060      6.76625         0.002514     -0.002291     -0.002425
      3.84558     -2.12444     13.65873        -0.001180      0.002200      0.001077
      4.02637      9.06407      6.75284        -0.003336      0.000352      0.003218
      2.02964      5.41436     13.63371        -0.003850     -0.002424      0.001573
      4.85497     -1.08488      2.12035        -0.001996     -0.001513     -0.000384
      2.87819     -4.67396      8.97281        -0.001108     -0.002255      0.007153
      3.05871      6.44449      2.12134         0.002446     -0.003503      0.004009
      1.08702      2.83930      8.98844         0.000899     -0.002201      0.001684
     12.18315     -1.07378      2.11505        -0.000274      0.001550      0.000594
     10.19306     -4.74723      9.00873        -0.001721      0.001775     -0.000239
     10.38402      6.43908      2.11798         0.000248      0.000665     -0.000349
      8.40423      2.78164      9.01437         0.004094      0.001150      0.000326
     -1.32294      4.94305      4.75673         0.002690      0.004746     -0.002592
     -3.30723      1.28837     11.63592         0.001152     -0.003373     -0.001122
     -3.09728     12.49054      4.77141         0.003861      0.000558     -0.002185
     -5.10208      8.81320     11.62618        -0.001165     -0.002384      0.002532
      5.99431      4.93008      4.76909        -0.000359     -0.000690     -0.001521
      4.02195      1.29534     11.63443        -0.000724      0.001537     -0.003369
      4.27953     12.47527      4.75538        -0.003177     -0.001252      0.002621
      2.20738      8.81305     11.65197        -0.002215     -0.001135      0.002732
      3.68751     -0.20684      4.29686        -0.003181     -0.002381      0.002761
      1.73538     -3.92552     11.22840        -0.005221      0.000553      0.004009
      1.91966      7.27908      4.34293        -0.000747      0.000022      0.000734
     -0.06101      3.63296     11.22105        -0.000203     -0.000338      0.000147
     11.04441     -0.25932      4.34229        -0.000640     -0.000181     -0.000415
      9.03397     -3.90803     11.20772        -0.000854      0.001591     -0.001267
      9.24529      7.27052      4.34121         0.000427     -0.000483      0.000149
      7.25123      3.61895     11.22417        -0.001339      0.000422     -0.002045
     -0.17414      4.11575      2.53693         0.000483     -0.000650     -0.000803
     -2.15709      0.47431      9.41436        -0.001210     -0.000218      0.003479
     -2.02312     11.62958      2.51820        -0.004458     -0.002881      0.005988
     -3.95940      7.96540      9.41508        -0.001210      0.000122     -0.002062
      7.13599      4.10731      2.54641         0.002802      0.000137     -0.000370
      5.16609      0.45080      9.42135         0.000776     -0.000456     -0.002523
      5.37978     11.62586      2.52885        -0.003819      0.001116     -0.001133
      3.40049      8.03638      9.43083         0.002151      0.005787      0.001851
      3.66923      3.88972      1.75766        -0.001001     -0.002720      0.003189
      1.65399      0.26402      8.66889         0.000299     -0.000098     -0.003070
      1.85970     11.39782      1.76289        -0.000909     -0.002043     -0.000540
     -0.13236      7.78109      8.62764         0.002653     -0.000437      0.002199
     11.01541      3.88002      1.74369         0.002010      0.000532      0.000545
      9.06104      0.23723      8.65270         0.000340      0.002956     -0.000803
      9.19824     11.40732      1.74523        -0.002225      0.000871     -0.002671
      7.20203      7.73882      8.64837        -0.000549      0.000883     -0.000639
     -0.12216     -0.00597      5.12667         0.000300      0.002623      0.001857
     -2.12138     -3.66107     11.98517         0.003185     -0.001072      0.000142
     -1.93357      7.50142      5.11937         0.002644      0.006646      0.001422
     -3.90819      3.84421     11.99559         0.000169     -0.002835     -0.000301
      7.20689     -0.02179      5.12568         0.002996     -0.000572     -0.002408
      5.20123     -3.67166     12.00913        -0.002266      0.002261      0.000563
      5.38833      7.49290      5.12576         0.000012     -0.000149     -0.000287
      3.40301      3.85237     11.99372        -0.002045      0.003167     -0.002457
      1.31262      4.54380      4.73266         0.001551      0.001774     -0.000361
     -0.66946      0.88830     11.60535         0.000524      0.000229      0.001127
     -0.49617     11.99587      4.67834         0.004254      0.004502     -0.006242
     -2.47052      8.37431     11.61135        -0.000263     -0.001660     -0.001442
      8.63579      4.52886      4.72909        -0.000289      0.000579      0.000696
      6.65741      0.87408     11.60785        -0.002296      0.000225     -0.001812
      6.89323     12.02098      4.71653        -0.003633      0.001427      0.001108
      4.83915      8.41238     11.59394        -0.003381     -0.000363      0.003636
      2.21033     -0.67615      2.12423        -0.000810     -0.001326     -0.001089
      0.23478     -4.33213      9.03781        -0.001711      0.000235      0.002584
      0.42356      6.85592      2.15565         0.003190     -0.001910     -0.002333
     -1.55436      3.21973      9.03232        -0.000255     -0.000989      0.000549
      9.54753     -0.66290      2.15257         0.000576      0.000213     -0.000740
      7.56764     -4.28148      9.01178         0.002258      0.006384     -0.004217
      7.74728      6.85079      2.15930        -0.001273     -0.000103      0.000188
      5.76764      3.19288      9.03038         0.000030     -0.003615     -0.003525
      1.17130      1.76952      6.57727         0.000430      0.002168     -0.000658
     -0.82437     -1.88776     13.45163        -0.001617     -0.002351      0.003677
     -0.64722      9.31055      6.55773         0.003585      0.002593      0.004759
     -2.62970      5.63275     13.45444         0.000089     -0.001943     -0.000010
      8.48558      1.75633      6.59032         0.001804      0.003227      0.000208
      6.50471     -1.89020     13.44976        -0.000051      0.000205     -0.000854
      6.68497      9.27206      6.58173        -0.001718      0.000106     -0.001994
      4.68743      5.64872     13.44207        -0.004595      0.002500     -0.000741
      2.37320      2.11304      0.29168        -0.005067     -0.001954      0.001724
      0.39024     -1.53431      7.19771        -0.001808     -0.001362     -0.000576
      0.57573      9.61700      0.30544        -0.000285     -0.001714      0.001053
     -1.40802      5.97694      7.18136         0.003102      0.000823     -0.000247
      9.69774      2.09393      0.31385        -0.001172      0.002101      0.001481
      7.77607     -1.54080      7.19678         0.002528      0.001869      0.000906
      7.90304      9.62612      0.30146        -0.000480      0.000308     -0.003437
      5.91119      5.96289      7.19182        -0.000312     -0.000523     -0.001391
      3.85283     -1.58058      5.49182         0.000326     -0.001287      0.001932
 -----------------------------------------------------------------------------------
    total drift:                                0.033628     -0.082452     -0.011612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19287616 eV

  energy  without entropy=    -2095.16466669  energy(sigma->0) =    -2095.17877142

 d Force = 0.2630474E-04[ 0.121E-04, 0.405E-04]  d Energy = 0.2612353E-04 0.181E-06
 d Force = 0.4763412E-02[ 0.472E-02, 0.481E-02]  d Ewald  = 0.4763658E-02-0.245E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9390: real time      2.9508


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.237E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4759
 eigenvalue spectrum of G is  7.0384  0.1947  0.1947


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0325
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7323: real time      0.7359
    POTLOK:  cpu time      2.9354: real time      2.9485
    EDDIAG:  cpu time     83.6941: real time     84.2003
    CHARGE:  cpu time      0.2587: real time      0.2598
 writing wavefunctions
     LOOP+:  cpu time   1281.5318: real time   1295.1770


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2389: real time      0.2406
    SETDIJ:  cpu time      2.6870: real time      2.6994
    TRIAL :  cpu time     85.2978: real time     85.8210
    CORREC:  cpu time     86.4151: real time     86.9032
    CHARGE:  cpu time      0.2594: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    174.9131: real time    175.9405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1664191E-02  (-0.1440477E-02)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9856970 magnetization       3.5726849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.67657551
  -exchange      EXHF   =      4799.98759106
  -V(xc)+E(xc)   XCENC  =      1967.01384371
  PAW double counting   =    318910.03186332  -318032.52032968
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21462150
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19121100 eV

  energy without entropy =    -2095.16300152  energy(sigma->0) =    -2095.17710626
  exchange ACFDT corr.  =        -0.62332006  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2405: real time      0.2417
    SETDIJ:  cpu time      2.6889: real time      2.6993
    TRIAL :  cpu time     85.2064: real time     85.6419
    CORREC:  cpu time     86.2882: real time     86.7240
    CHARGE:  cpu time      0.2654: real time      0.2666
    --------------------------------------------
      LOOP:  cpu time    174.6904: real time    175.5873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446751E-02  (-0.2886929E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857542 magnetization       3.5727061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.68516347
  -exchange      EXHF   =      4799.98752470
  -V(xc)+E(xc)   XCENC  =      1967.01377210
  PAW double counting   =    318909.72295126  -318032.21025818
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20850176
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19265775 eV

  energy without entropy =    -2095.16444827  energy(sigma->0) =    -2095.17855301
  exchange ACFDT corr.  =        -0.62341801  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      4.9589: real time      4.9812
    SETDIJ:  cpu time      3.1648: real time      3.1797
    TRIAL :  cpu time     89.6161: real time     90.0864
    CORREC:  cpu time     86.2813: real time     86.7247
    CHARGE:  cpu time      0.2619: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    184.2851: real time    185.2494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2888067E-03  (-0.4531278E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857594 magnetization       3.5726992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.68910381
  -exchange      EXHF   =      4799.98766840
  -V(xc)+E(xc)   XCENC  =      1967.01384313
  PAW double counting   =    318910.07367032  -318032.56197731
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20406489
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19294656 eV

  energy without entropy =    -2095.16473708  energy(sigma->0) =    -2095.17884182
  exchange ACFDT corr.  =        -0.62340766  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2412: real time      0.2431
    SETDIJ:  cpu time      2.6882: real time      2.6988
    TRIAL :  cpu time     85.3594: real time     85.7980
    CORREC:  cpu time     86.2136: real time     86.7335
    CHARGE:  cpu time      0.2585: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    174.7620: real time    175.7473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4525773E-04  (-0.1071550E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857542 magnetization       3.5727074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.68846980
  -exchange      EXHF   =      4799.98793862
  -V(xc)+E(xc)   XCENC  =      1967.01394037
  PAW double counting   =    318910.11270840  -318032.60061112
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20551587
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19299182 eV

  energy without entropy =    -2095.16478234  energy(sigma->0) =    -2095.17888708
  exchange ACFDT corr.  =        -0.62340544  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2452
    SETDIJ:  cpu time      2.6911: real time      2.7029
    TRIAL :  cpu time     88.6017: real time     89.1310
    CORREC:  cpu time     86.6158: real time     87.0606
    CHARGE:  cpu time      0.2588: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    178.4232: real time    179.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069338E-04  (-0.2720373E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857590 magnetization       3.5727134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.68900377
  -exchange      EXHF   =      4799.98803577
  -V(xc)+E(xc)   XCENC  =      1967.01397367
  PAW double counting   =    318909.95624483  -318032.44416170
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20510891
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19300251 eV

  energy without entropy =    -2095.16479303  energy(sigma->0) =    -2095.17889777
  exchange ACFDT corr.  =        -0.62341080  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2437
    SETDIJ:  cpu time      2.6948: real time      2.7066
    TRIAL :  cpu time     85.4483: real time     85.8842
    CORREC:  cpu time     86.3937: real time     86.8287
    CHARGE:  cpu time      0.2614: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    175.0421: real time    175.9411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2697769E-05  (-0.8997035E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857578 magnetization       3.5727135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.68825190
  -exchange      EXHF   =      4799.98800932
  -V(xc)+E(xc)   XCENC  =      1967.01395644
  PAW double counting   =    318909.80718321  -318032.29522241
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20569745
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19300521 eV

  energy without entropy =    -2095.16479573  energy(sigma->0) =    -2095.17890047
  exchange ACFDT corr.  =        -0.62341369  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2432
    SETDIJ:  cpu time      2.7023: real time      2.7155
    TRIAL :  cpu time     85.5949: real time     86.0295
    CORREC:  cpu time     86.5951: real time     87.0391
    EDDIAG:  cpu time     83.0642: real time     83.4859
    CHARGE:  cpu time      0.2995: real time      0.3007
    --------------------------------------------
      LOOP:  cpu time    258.4985: real time    259.8271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8864481E-06  (-0.3674553E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857556 magnetization       3.5727129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.56249202
  -Hartree energ DENC   =    -27113.68821863
  -exchange      EXHF   =      4799.98806363
  -V(xc)+E(xc)   XCENC  =      1967.01396392
  PAW double counting   =    318909.72883780  -318032.21686238
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20578360
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19300610 eV

  energy without entropy =    -2095.16479662  energy(sigma->0) =    -2095.17890136
  exchange ACFDT corr.  =        -0.62341501  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9394


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0985       3  -5.2811       4  -5.1669       5  -5.1298
       6  -5.1740       7  -5.1363       8  -5.2701       9  -5.2535      10  -5.1531
      11  -5.1699      12  -5.0963      13  -5.1933      14  -5.2087      15  -5.1144
      16  -5.2701      17 -70.7244      18 -70.7502      19 -70.6995      20 -70.7316
      21 -71.2001      22 -70.6954      23 -70.7074      24 -70.7336      25 -70.6938
      26 -70.8873      27 -70.7356      28 -70.7028      29 -70.7402      30 -70.7812
      31 -71.0752      32 -81.9818      33 -82.0305      34 -82.0856      35 -82.0962
      36 -82.0053      37 -81.9671      38 -82.0280      39 -82.0203      40 -82.0974
      41 -82.0793      42 -81.9728      43 -81.9513      44 -82.0677      45 -82.1521
      46 -81.9915      47 -81.9822      48 -82.0572      49 -82.1343      50 -81.9673
      51 -81.9915      52 -82.1391      53 -81.9935      54 -81.9562      55 -81.9628
      56 -81.9811      57 -81.9795      58 -82.0881      59 -82.0151      60 -82.0008
      61 -81.9867      62 -82.0448      63 -82.1252      64 -82.0194      65 -81.6577
      66 -81.6298      67 -81.6213      68 -81.6589      69 -81.8191      70 -81.6083
      71 -81.6222      72 -81.6287      73 -81.5788      74 -82.0581      75 -81.6570
      76 -81.6187      77 -81.6249      78 -81.6650      79 -82.2782      80 -63.4570
      81 -63.6240      82 -63.3787      83 -63.3919      84 -63.8170      85 -63.5168
      86 -63.4350      87 -63.3827      88 -63.3963      89 -63.4486      90 -63.4794
      91 -63.6001      92 -63.4220      93 -63.3801      94 -63.4972      95 -63.4278
      96 -64.5090      97 -64.3298      98 -64.2409      99 -64.2368     100 -64.3110
     101 -64.3604     102 -64.2159     103 -64.2355     104 -64.2421     105 -64.2103
     106 -64.5586     107 -64.2733     108 -64.2417     109 -64.2473     110 -64.2947
     111 -64.6587     112 -63.3808     113 -63.8646     114 -63.2990     115 -63.3440
     116 -63.7174     117 -63.3464     118 -63.2936     119 -63.2974     120 -63.3069
     121 -63.3308     122 -63.3757     123 -63.4147     124 -63.3498     125 -63.3081
     126 -63.4848     127 -63.4055     128 -64.3890     129 -64.1991     130 -64.1231
     131 -64.1492     132 -64.1596     133 -64.2384     134 -64.1234     135 -64.1085
     136 -64.1118     137 -64.0836     138 -64.4312     139 -64.1866     140 -64.1288
     141 -64.1179     142 -64.2080     143 -64.5639     144 -64.2949     145 -63.1032
     146 -63.1163     147 -63.0822     148 -63.1144     149 -63.4472     150 -63.0631
     151 -63.0946     152 -63.1041     153 -63.0475     154 -63.4020     155 -63.1055
     156 -63.0786     157 -63.1018     158 -63.1290     159 -64.0945     160 -64.1825
     161 -64.2624     162 -64.1777     163 -64.1773     164 -64.2220     165 -64.1459
     166 -64.1380     167 -64.1536     168 -64.2011     169 -64.1714     170 -64.1634
     171 -64.1284     172 -64.2164     173 -64.2184     174 -64.1578     175 -64.1996
     176 -63.1006     177 -63.0377     178 -64.3567     179 -63.1251     180 -63.0613
     181 -63.0763     182 -63.1180     183 -64.5849     184 -63.3967     185 -63.1061
     186 -63.0887     187 -63.0589     188 -63.1171     189 -63.3475     190 -63.0512
     191 -63.0990     192 -64.2411     193 -64.2136     194 -64.3075     195 -64.2933
     196 -64.2187     197 -64.2149     198 -64.2629     199 -64.3073     200 -64.3013
     201 -64.3776     202 -64.1928     203 -64.2012     204 -64.3713     205 -64.2806
     206 -64.1939     207 -64.2093     208 -42.7009



 E-fermi :  -1.2472     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2285948514

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8148      1.00000
      2     -23.7515      1.00000
      3     -23.7173      1.00000
      4     -23.6960      1.00000
      5     -23.5931      1.00000
      6     -23.5843      1.00000
      7     -23.5552      1.00000
      8     -23.5504      1.00000
      9     -23.4655      1.00000
     10     -23.3747      1.00000
     11     -23.3373      1.00000
     12     -23.2870      1.00000
     13     -23.2714      1.00000
     14     -23.2544      1.00000
     15     -23.2462      1.00000
     16     -23.2252      1.00000
     17     -23.0493      1.00000
     18     -23.0286      1.00000
     19     -23.0124      1.00000
     20     -22.9969      1.00000
     21     -22.9898      1.00000
     22     -22.9834      1.00000
     23     -22.9625      1.00000
     24     -22.9579      1.00000
     25     -22.9519      1.00000
     26     -22.9455      1.00000
     27     -22.9306      1.00000
     28     -22.9265      1.00000
     29     -22.7012      1.00000
     30     -22.6201      1.00000
     31     -22.5770      1.00000
     32     -22.5488      1.00000
     33     -22.4486      1.00000
     34     -22.3991      1.00000
     35     -22.3682      1.00000
     36     -22.3444      1.00000
     37     -22.3391      1.00000
     38     -22.3367      1.00000
     39     -22.3158      1.00000
     40     -22.3102      1.00000
     41     -22.2980      1.00000
     42     -22.2892      1.00000
     43     -22.2750      1.00000
     44     -22.2607      1.00000
     45     -22.1377      1.00000
     46     -21.9735      1.00000
     47     -21.9381      1.00000
     48     -21.9060      1.00000
     49     -21.8623      1.00000
     50     -21.8559      1.00000
     51     -21.8534      1.00000
     52     -21.8292      1.00000
     53     -21.8209      1.00000
     54     -21.8177      1.00000
     55     -21.8156      1.00000
     56     -21.8139      1.00000
     57     -21.8070      1.00000
     58     -21.7999      1.00000
     59     -21.7970      1.00000
     60     -21.7905      1.00000
     61     -21.7865      1.00000
     62     -21.7779      1.00000
     63     -21.7611      1.00000
     64     -21.7542      1.00000
     65     -21.7488      1.00000
     66     -21.7440      1.00000
     67     -21.7377      1.00000
     68     -21.5980      1.00000
     69     -21.5805      1.00000
     70     -21.5171      1.00000
     71     -21.4936      1.00000
     72     -21.4791      1.00000
     73     -21.4474      1.00000
     74     -21.4346      1.00000
     75     -21.4118      1.00000
     76     -21.4011      1.00000
     77     -21.3830      1.00000
     78     -21.3720      1.00000
     79     -21.3639      1.00000
     80     -21.3558      1.00000
     81     -21.3240      1.00000
     82     -21.3167      1.00000
     83     -21.2881      1.00000
     84     -21.2855      1.00000
     85     -21.2780      1.00000
     86     -21.2651      1.00000
     87     -21.2340      1.00000
     88     -21.1530      1.00000
     89     -21.1434      1.00000
     90     -21.0873      1.00000
     91     -21.0802      1.00000
     92     -21.0697      1.00000
     93     -21.0478      1.00000
     94     -21.0461      1.00000
     95     -21.0290      1.00000
     96     -21.0111      1.00000
     97     -21.0006      1.00000
     98     -20.9869      1.00000
     99     -20.9819      1.00000
    100     -20.9746      1.00000
    101     -20.9704      1.00000
    102     -20.9614      1.00000
    103     -20.9541      1.00000
    104     -20.9529      1.00000
    105     -20.9316      1.00000
    106     -20.9154      1.00000
    107     -20.9136      1.00000
    108     -20.9053      1.00000
    109     -20.8956      1.00000
    110     -20.8856      1.00000
    111     -20.8794      1.00000
    112     -20.8763      1.00000
    113     -20.8719      1.00000
    114     -20.8703      1.00000
    115     -20.8343      1.00000
    116     -20.8219      1.00000
    117     -20.7328      1.00000
    118     -20.7268      1.00000
    119     -20.6961      1.00000
    120     -20.6851      1.00000
    121     -20.6551      1.00000
    122     -20.6493      1.00000
    123     -20.5443      1.00000
    124     -20.5420      1.00000
    125     -20.5215      1.00000
    126     -20.5138      1.00000
    127     -20.4829      1.00000
    128     -20.4753      1.00000
    129     -13.5585      1.00000
    130     -13.5533      1.00000
    131     -13.5484      1.00000
    132     -13.5413      1.00000
    133     -13.5314      1.00000
    134     -13.5303      1.00000
    135     -13.5226      1.00000
    136     -13.5172      1.00000
    137     -13.5121      1.00000
    138     -13.5002      1.00000
    139     -13.4974      1.00000
    140     -13.4908      1.00000
    141     -13.4853      1.00000
    142     -13.4830      1.00000
    143     -13.4762      1.00000
    144     -13.4749      1.00000
    145     -13.4630      1.00000
    146     -13.4575      1.00000
    147     -13.4549      1.00000
    148     -13.4536      1.00000
    149     -13.4484      1.00000
    150     -13.4479      1.00000
    151     -13.4354      1.00000
    152     -13.4290      1.00000
    153     -13.4251      1.00000
    154     -13.4241      1.00000
    155     -13.4185      1.00000
    156     -13.4167      1.00000
    157     -13.4084      1.00000
    158     -13.4074      1.00000
    159     -13.3945      1.00000
    160     -13.3943      1.00000
    161     -13.3903      1.00000
    162     -13.3851      1.00000
    163     -13.3846      1.00000
    164     -13.3796      1.00000
    165     -13.3758      1.00000
    166     -13.3733      1.00000
    167     -13.3708      1.00000
    168     -13.3706      1.00000
    169     -13.3560      1.00000
    170     -13.3530      1.00000
    171     -13.3501      1.00000
    172     -13.3372      1.00000
    173     -13.3341      1.00000
    174     -13.3202      1.00000
    175     -13.3044      1.00000
    176     -13.3004      1.00000
    177     -11.5754      1.00000
    178     -11.4691      1.00000
    179     -11.3957      1.00000
    180     -11.3697      1.00000
    181     -10.9636      1.00000
    182     -10.9546      1.00000
    183     -10.8620      1.00000
    184     -10.8375      1.00000
    185     -10.8210      1.00000
    186     -10.8033      1.00000
    187     -10.7504      1.00000
    188     -10.7173      1.00000
    189     -10.6783      1.00000
    190     -10.6043      1.00000
    191     -10.5694      1.00000
    192     -10.5218      1.00000
    193     -10.2144      1.00000
    194     -10.1580      1.00000
    195     -10.1249      1.00000
    196     -10.0997      1.00000
    197     -10.0406      1.00000
    198     -10.0015      1.00000
    199      -9.9662      1.00000
    200      -9.9627      1.00000
    201      -9.9320      1.00000
    202      -9.8329      1.00000
    203      -9.8044      1.00000
    204      -9.7730      1.00000
    205      -9.5437      1.00000
    206      -9.4758      1.00000
    207      -9.3121      1.00000
    208      -9.2647      1.00000
    209      -9.0642      1.00000
    210      -9.0381      1.00000
    211      -9.0221      1.00000
    212      -8.9325      1.00000
    213      -8.8909      1.00000
    214      -8.8442      1.00000
    215      -8.8354      1.00000
    216      -8.8077      1.00000
    217      -8.8062      1.00000
    218      -8.7817      1.00000
    219      -8.7597      1.00000
    220      -8.7441      1.00000
    221      -8.6404      1.00000
    222      -8.5754      1.00000
    223      -8.4732      1.00000
    224      -8.4027      1.00000
    225      -8.3553      1.00000
    226      -8.1987      1.00000
    227      -8.1867      1.00000
    228      -8.1427      1.00000
    229      -8.0593      1.00000
    230      -8.0360      1.00000
    231      -7.9923      1.00000
    232      -7.9829      1.00000
    233      -7.9718      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9007      1.00000
    237      -7.8895      1.00000
    238      -7.8618      1.00000
    239      -7.8390      1.00000
    240      -7.8207      1.00000
    241      -7.8050      1.00000
    242      -7.7853      1.00000
    243      -7.7727      1.00000
    244      -7.7167      1.00000
    245      -7.7131      1.00000
    246      -7.6907      1.00000
    247      -7.6646      1.00000
    248      -7.6381      1.00000
    249      -7.5909      1.00000
    250      -7.5540      1.00000
    251      -7.5383      1.00000
    252      -7.5260      1.00000
    253      -7.5153      1.00000
    254      -7.4696      1.00000
    255      -7.4471      1.00000
    256      -7.4035      1.00000
    257      -7.3976      1.00000
    258      -7.3918      1.00000
    259      -7.3423      1.00000
    260      -7.3321      1.00000
    261      -7.2828      1.00000
    262      -7.1989      1.00000
    263      -6.8875      1.00000
    264      -6.8548      1.00000
    265      -6.8341      1.00000
    266      -6.8002      1.00000
    267      -6.7749      1.00000
    268      -6.7698      1.00000
    269      -6.7435      1.00000
    270      -6.7365      1.00000
    271      -6.7013      1.00000
    272      -6.6943      1.00000
    273      -6.6772      1.00000
    274      -6.6544      1.00000
    275      -6.6405      1.00000
    276      -6.5979      1.00000
    277      -6.5947      1.00000
    278      -6.5681      1.00000
    279      -6.5503      1.00000
    280      -6.5438      1.00000
    281      -6.5152      1.00000
    282      -6.4840      1.00000
    283      -6.4645      1.00000
    284      -6.4301      1.00000
    285      -6.4106      1.00000
    286      -6.3988      1.00000
    287      -6.3869      1.00000
    288      -6.3701      1.00000
    289      -6.3597      1.00000
    290      -6.3142      1.00000
    291      -6.2889      1.00000
    292      -6.2829      1.00000
    293      -6.2481      1.00000
    294      -6.2228      1.00000
    295      -6.2053      1.00000
    296      -6.1851      1.00000
    297      -6.1805      1.00000
    298      -6.1684      1.00000
    299      -6.1420      1.00000
    300      -6.1268      1.00000
    301      -6.1102      1.00000
    302      -6.0715      1.00000
    303      -6.0686      1.00000
    304      -6.0486      1.00000
    305      -6.0309      1.00000
    306      -6.0145      1.00000
    307      -5.9938      1.00000
    308      -5.9593      1.00000
    309      -5.9132      1.00000
    310      -5.8686      1.00000
    311      -5.8339      1.00000
    312      -5.7925      1.00000
    313      -5.7658      1.00000
    314      -5.7428      1.00000
    315      -5.7281      1.00000
    316      -5.7035      1.00000
    317      -5.6788      1.00000
    318      -5.5724      1.00000
    319      -5.5525      1.00000
    320      -5.5182      1.00000
    321      -5.5091      1.00000
    322      -5.4261      1.00000
    323      -5.4015      1.00000
    324      -5.3929      1.00000
    325      -5.3643      1.00000
    326      -5.3461      1.00000
    327      -5.3381      1.00000
    328      -5.2964      1.00000
    329      -5.2883      1.00000
    330      -5.2731      1.00000
    331      -5.2399      1.00000
    332      -5.2039      1.00000
    333      -5.1984      1.00000
    334      -5.1640      1.00000
    335      -5.1566      1.00000
    336      -5.1121      1.00000
    337      -5.1056      1.00000
    338      -5.0784      1.00000
    339      -5.0671      1.00000
    340      -5.0416      1.00000
    341      -4.9932      1.00000
    342      -4.9792      1.00000
    343      -4.9689      1.00000
    344      -4.9528      1.00000
    345      -4.9399      1.00000
    346      -4.9262      1.00000
    347      -4.9115      1.00000
    348      -4.9039      1.00000
    349      -4.9003      1.00000
    350      -4.8690      1.00000
    351      -4.8519      1.00000
    352      -4.8348      1.00000
    353      -4.8206      1.00000
    354      -4.8119      1.00000
    355      -4.8059      1.00000
    356      -4.7826      1.00000
    357      -4.7812      1.00000
    358      -4.7594      1.00000
    359      -4.7447      1.00000
    360      -4.7253      1.00000
    361      -4.7026      1.00000
    362      -4.6893      1.00000
    363      -4.6829      1.00000
    364      -4.6730      1.00000
    365      -4.6621      1.00000
    366      -4.6559      1.00000
    367      -4.6453      1.00000
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    768      12.3480      0.00000
 Fermi energy:        -1.2471987695

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7804      1.00000
      2     -23.7481      1.00000
      3     -23.7187      1.00000
      4     -23.6906      1.00000
      5     -23.5868      1.00000
      6     -23.5827      1.00000
      7     -23.5550      1.00000
      8     -23.5462      1.00000
      9     -23.4141      1.00000
     10     -23.3830      1.00000
     11     -23.3421      1.00000
     12     -23.2840      1.00000
     13     -23.2647      1.00000
     14     -23.2504      1.00000
     15     -23.2425      1.00000
     16     -23.2213      1.00000
     17     -23.0403      1.00000
     18     -23.0213      1.00000
     19     -23.0054      1.00000
     20     -22.9992      1.00000
     21     -22.9923      1.00000
     22     -22.9789      1.00000
     23     -22.9601      1.00000
     24     -22.9540      1.00000
     25     -22.9492      1.00000
     26     -22.9419      1.00000
     27     -22.9274      1.00000
     28     -22.9215      1.00000
     29     -22.6370      1.00000
     30     -22.6149      1.00000
     31     -22.5776      1.00000
     32     -22.5434      1.00000
     33     -22.4314      1.00000
     34     -22.3829      1.00000
     35     -22.3597      1.00000
     36     -22.3414      1.00000
     37     -22.3329      1.00000
     38     -22.3327      1.00000
     39     -22.3117      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2873      1.00000
     43     -22.2746      1.00000
     44     -22.2520      1.00000
     45     -21.9648      1.00000
     46     -21.9452      1.00000
     47     -21.9122      1.00000
     48     -21.8632      1.00000
     49     -21.8608      1.00000
     50     -21.8491      1.00000
     51     -21.8373      1.00000
     52     -21.8210      1.00000
     53     -21.8187      1.00000
     54     -21.8170      1.00000
     55     -21.8135      1.00000
     56     -21.8079      1.00000
     57     -21.7995      1.00000
     58     -21.7970      1.00000
     59     -21.7902      1.00000
     60     -21.7864      1.00000
     61     -21.7773      1.00000
     62     -21.7582      1.00000
     63     -21.7488      1.00000
     64     -21.7439      1.00000
     65     -21.7379      1.00000
     66     -21.7344      1.00000
     67     -21.6069      1.00000
     68     -21.5733      1.00000
     69     -21.5377      1.00000
     70     -21.4886      1.00000
     71     -21.4677      1.00000
     72     -21.4451      1.00000
     73     -21.4240      1.00000
     74     -21.4127      1.00000
     75     -21.3813      1.00000
     76     -21.3705      1.00000
     77     -21.3649      1.00000
     78     -21.3240      1.00000
     79     -21.3231      1.00000
     80     -21.2880      1.00000
     81     -21.2845      1.00000
     82     -21.2736      1.00000
     83     -21.2463      1.00000
     84     -21.2229      1.00000
     85     -21.1645      1.00000
     86     -21.1618      1.00000
     87     -21.1409      1.00000
     88     -21.1224      1.00000
     89     -21.0968      1.00000
     90     -21.0774      1.00000
     91     -21.0675      1.00000
     92     -21.0624      1.00000
     93     -21.0449      1.00000
     94     -21.0423      1.00000
     95     -21.0100      1.00000
     96     -21.0008      1.00000
     97     -20.9963      1.00000
     98     -20.9818      1.00000
     99     -20.9750      1.00000
    100     -20.9725      1.00000
    101     -20.9702      1.00000
    102     -20.9605      1.00000
    103     -20.9530      1.00000
    104     -20.9445      1.00000
    105     -20.9161      1.00000
    106     -20.9152      1.00000
    107     -20.9133      1.00000
    108     -20.8974      1.00000
    109     -20.8934      1.00000
    110     -20.8835      1.00000
    111     -20.8784      1.00000
    112     -20.8720      1.00000
    113     -20.8702      1.00000
    114     -20.8341      1.00000
    115     -20.8293      1.00000
    116     -20.8218      1.00000
    117     -20.7324      1.00000
    118     -20.7268      1.00000
    119     -20.6953      1.00000
    120     -20.6851      1.00000
    121     -20.6551      1.00000
    122     -20.6493      1.00000
    123     -20.5441      1.00000
    124     -20.5418      1.00000
    125     -20.5206      1.00000
    126     -20.5139      1.00000
    127     -20.4829      1.00000
    128     -20.4754      1.00000
    129     -13.5588      1.00000
    130     -13.5534      1.00000
    131     -13.5484      1.00000
    132     -13.5413      1.00000
    133     -13.5316      1.00000
    134     -13.5303      1.00000
    135     -13.5226      1.00000
    136     -13.5172      1.00000
    137     -13.5121      1.00000
    138     -13.5003      1.00000
    139     -13.4977      1.00000
    140     -13.4904      1.00000
    141     -13.4855      1.00000
    142     -13.4832      1.00000
    143     -13.4762      1.00000
    144     -13.4750      1.00000
    145     -13.4624      1.00000
    146     -13.4575      1.00000
    147     -13.4549      1.00000
    148     -13.4535      1.00000
    149     -13.4484      1.00000
    150     -13.4479      1.00000
    151     -13.4354      1.00000
    152     -13.4290      1.00000
    153     -13.4251      1.00000
    154     -13.4241      1.00000
    155     -13.4183      1.00000
    156     -13.4165      1.00000
    157     -13.4083      1.00000
    158     -13.4074      1.00000
    159     -13.3945      1.00000
    160     -13.3943      1.00000
    161     -13.3903      1.00000
    162     -13.3849      1.00000
    163     -13.3845      1.00000
    164     -13.3795      1.00000
    165     -13.3758      1.00000
    166     -13.3733      1.00000
    167     -13.3708      1.00000
    168     -13.3706      1.00000
    169     -13.3560      1.00000
    170     -13.3530      1.00000
    171     -13.3501      1.00000
    172     -13.3371      1.00000
    173     -13.3341      1.00000
    174     -13.3202      1.00000
    175     -13.3044      1.00000
    176     -13.3004      1.00000
    177     -11.5688      1.00000
    178     -11.4565      1.00000
    179     -11.3791      1.00000
    180     -11.3417      1.00000
    181     -10.9571      1.00000
    182     -10.9411      1.00000
    183     -10.8284      1.00000
    184     -10.8167      1.00000
    185     -10.8094      1.00000
    186     -10.7715      1.00000
    187     -10.7130      1.00000
    188     -10.6986      1.00000
    189     -10.6567      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.051  -0.147  -0.769  -0.057   0.135  -0.031   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.051   2.582  -0.011  -0.057  -0.605   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.064  -0.122   0.035   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.031  -0.072   0.043   0.035   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.001
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.130
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.9710: real time    157.8830
    FORNL :  cpu time      0.6579: real time      0.6608
    STRESS:  cpu time      2.0974: real time      2.1072
    FORCOR:  cpu time      0.2116: real time      0.2127
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.91311-13341.69580-14526.61524   331.52361  -222.87988   894.96896
  Hartree  8697.49640  9745.28500  8670.90691   208.06638  -170.24964   710.70678
  E(xc)   -3261.09721 -3257.02332 -3259.95924    -0.99706    -0.05682     0.28561
  Local  -10022.97075-12223.63063 -9964.13027  -534.85488   397.73842 -1602.03795
  n-local  -530.33264  -581.84298  -550.32261    13.07670     0.03989    -3.26786
  augment   651.95886   657.59181   653.55553    -3.82135     0.21654    -0.83870
  Kinetic 19621.62049 19629.95898 19621.15184   -10.56172     7.46061    -1.50740
  Fock    -3082.96297 -3078.53100 -3082.26088     0.34824    -1.31853     0.93133
  -------------------------------------------------------------------------------------
  Total     -48.98055   -52.66756   -40.45357     2.77991    10.95059    -0.75923
  in kB     -25.89311   -27.84222   -21.38541     1.46957     5.78893    -0.40136
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.956E+01 0.310E+02   -.389E+01 0.987E+01 -.304E+02   0.280E+00 -.220E+00 -.435E+00
   0.213E+01 -.585E+01 0.206E+02   -.249E+01 0.560E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.768E+00 0.718E+01 0.277E+02   -.716E+00 -.796E+01 -.274E+02   -.285E-01 0.572E+00 -.279E+00
   -.370E+01 -.112E+02 0.313E+02   0.323E+01 0.108E+02 -.308E+02   0.342E+00 0.328E+00 -.400E+00
   0.417E+01 -.696E+01 0.317E+02   -.445E+01 0.674E+01 -.311E+02   0.207E+00 0.165E+00 -.455E+00
   0.546E+01 0.386E+01 0.234E+02   -.576E+01 -.380E+01 -.229E+02   0.222E+00 -.316E-01 -.390E+00
   0.105E+01 -.595E+01 0.288E+02   -.155E+01 0.556E+01 -.283E+02   0.365E+00 0.286E+00 -.389E+00
   0.187E+02 -.172E+02 0.265E+02   -.185E+02 0.164E+02 -.261E+02   -.108E+00 0.579E+00 -.347E+00
   0.199E+00 0.179E+01 -.187E+02   0.412E-01 -.148E+01 0.184E+02   -.179E+00 -.236E+00 0.255E+00
   -.102E+01 0.889E+01 -.273E+02   0.128E+01 -.858E+01 0.269E+02   -.193E+00 -.233E+00 0.337E+00
   -.281E+01 0.661E+01 -.286E+02   0.310E+01 -.656E+01 0.279E+02   -.220E+00 -.358E-01 0.510E+00
   -.367E+01 0.460E+01 -.258E+02   0.399E+01 -.435E+01 0.252E+02   -.234E+00 -.183E+00 0.407E+00
   -.676E+01 0.271E+01 -.224E+02   0.714E+01 -.236E+01 0.219E+02   -.277E+00 -.261E+00 0.345E+00
   -.149E+02 0.157E+02 -.478E+02   0.151E+02 -.153E+02 0.474E+02   -.165E+00 -.329E+00 0.268E+00
   -.421E+01 0.731E+01 -.265E+02   0.455E+01 -.706E+01 0.260E+02   -.253E+00 -.189E+00 0.412E+00
   -.271E+01 -.124E+02 -.335E+02   0.311E+01 0.121E+02 0.328E+02   -.292E+00 0.226E+00 0.520E+00
   -.134E+02 -.492E+01 -.565E+01   0.126E+02 0.456E+01 0.480E+01   0.874E+00 0.391E+00 0.889E+00
   -.112E+02 -.789E+01 -.695E+01   0.104E+02 0.720E+01 0.610E+01   0.772E+00 0.751E+00 0.885E+00
   -.123E+02 -.716E+01 -.600E+01   0.115E+02 0.642E+01 0.522E+01   0.796E+00 0.799E+00 0.808E+00
   -.113E+02 -.746E+01 -.459E+01   0.108E+02 0.683E+01 0.391E+01   0.545E+00 0.680E+00 0.706E+00
   -.119E+02 -.570E+01 -.628E+01   0.119E+02 0.614E+01 0.600E+01   0.413E-01 -.445E+00 0.285E+00
   -.122E+02 -.615E+01 -.521E+01   0.115E+02 0.552E+01 0.441E+01   0.789E+00 0.690E+00 0.825E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.507E+01   0.807E+00 0.696E+00 0.731E+00
   0.128E+02 0.821E+01 0.651E+01   -.120E+02 -.755E+01 -.570E+01   -.796E+00 -.719E+00 -.845E+00
   0.128E+02 0.547E+01 0.559E+01   -.120E+02 -.486E+01 -.482E+01   -.804E+00 -.669E+00 -.804E+00
   0.147E+02 0.723E+01 0.904E+01   -.141E+02 -.653E+01 -.870E+01   -.560E+00 -.762E+00 -.350E+00
   0.130E+02 0.865E+01 0.571E+01   -.123E+02 -.798E+01 -.484E+01   -.779E+00 -.733E+00 -.908E+00
   0.115E+02 0.702E+01 0.499E+01   -.107E+02 -.633E+01 -.425E+01   -.850E+00 -.752E+00 -.768E+00
   0.965E+01 0.244E+01 0.277E+01   -.887E+01 -.181E+01 -.195E+01   -.813E+00 -.681E+00 -.861E+00
   0.116E+02 0.688E+01 0.719E+01   -.108E+02 -.621E+01 -.637E+01   -.883E+00 -.726E+00 -.852E+00
   0.124E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.152E+01   -.753E+00 -.162E+01 0.935E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.415E+00 0.488E+00
   -.155E+02 -.169E+02 -.213E+02   0.177E+02 0.175E+02 0.206E+02   -.210E+01 -.562E+00 0.635E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.134E+00 0.722E+00
   -.191E+02 -.588E+01 -.225E+02   0.210E+02 0.588E+01 0.221E+02   -.186E+01 -.188E-02 0.445E+00
   -.186E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.705E+00
   -.192E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.385E+00 0.441E+00
   -.169E+02 -.120E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.265E+00 0.400E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.186E+02   -.227E+01 -.143E+00 0.606E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 -.321E-02 -.607E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.113E+00 -.476E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.216E+01 0.431E+00 -.585E+00
   0.187E+02 0.122E+02 0.178E+02   -.207E+02 -.126E+02 -.173E+02   0.201E+01 0.391E+00 -.432E+00
   -.317E-01 0.994E+01 0.190E+02   -.161E+01 -.104E+02 -.183E+02   0.162E+01 0.418E+00 -.744E+00
   0.185E+02 0.118E+02 0.181E+02   -.211E+02 -.116E+02 -.171E+02   0.262E+01 -.205E+00 -.926E+00
   0.178E+02 0.101E+02 0.177E+02   -.198E+02 -.104E+02 -.171E+02   0.201E+01 0.316E+00 -.619E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.562E+00 -.646E+00
   -.695E+01 0.583E+01 -.234E+02   0.946E+01 -.540E+01 0.205E+02   -.247E+01 -.424E+00 0.287E+01
   0.579E+01 0.532E+01 -.385E+02   -.372E+01 -.540E+01 0.367E+02   -.204E+01 0.794E-01 0.178E+01
   -.960E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.917E-01 0.262E+01
   -.922E+01 0.856E+01 -.270E+02   0.115E+02 -.860E+01 0.243E+02   -.222E+01 0.373E-01 0.261E+01
   -.967E+01 0.662E+01 -.250E+02   0.114E+02 -.649E+01 0.231E+02   -.167E+01 -.127E+00 0.190E+01
   -.127E+02 0.763E+01 -.286E+02   0.148E+02 -.738E+01 0.256E+02   -.211E+01 -.245E+00 0.290E+01
   -.657E+01 0.102E+02 -.255E+02   0.896E+01 -.101E+02 0.228E+02   -.235E+01 -.104E+00 0.267E+01
   -.754E+01 0.942E+01 -.252E+02   0.990E+01 -.929E+01 0.226E+02   -.232E+01 -.144E+00 0.258E+01
   0.128E+02 -.139E+02 0.260E+02   -.152E+02 0.138E+02 -.234E+02   0.241E+01 0.461E-01 -.259E+01
   0.912E+01 -.904E+01 0.235E+02   -.115E+02 0.903E+01 -.210E+02   0.230E+01 0.153E-01 -.247E+01
   0.976E+01 -.376E+01 0.255E+02   -.123E+02 0.301E+01 -.224E+02   0.246E+01 0.743E+00 -.301E+01
   0.608E+01 -.926E+01 0.269E+02   -.850E+01 0.891E+01 -.247E+02   0.239E+01 0.347E+00 -.224E+01
   0.205E+01 -.164E+02 0.248E+02   -.435E+01 0.164E+02 -.222E+02   0.227E+01 0.622E-01 -.253E+01
   0.698E+01 -.874E+01 0.232E+02   -.936E+01 0.878E+01 -.205E+02   0.235E+01 -.370E-01 -.273E+01
   0.654E+01 -.655E+01 0.248E+02   -.853E+01 0.632E+01 -.224E+02   0.197E+01 0.230E+00 -.232E+01
   0.780E+01 -.105E+02 0.281E+02   -.101E+02 0.967E+01 -.247E+02   0.223E+01 0.832E+00 -.335E+01
   0.182E+01 -.245E+02 0.556E+01   -.512E+01 0.230E+02 -.550E+01   0.324E+01 0.150E+01 -.660E-01
   0.376E+00 -.100E+02 -.157E+02   -.384E+01 0.807E+01 0.180E+02   0.342E+01 0.192E+01 -.223E+01
   0.103E+01 -.137E+02 -.112E+02   -.423E+01 0.118E+02 0.130E+02   0.315E+01 0.184E+01 -.179E+01
   0.118E+01 -.180E+02 -.130E+02   -.454E+01 0.160E+02 0.149E+02   0.330E+01 0.199E+01 -.193E+01
   0.318E+00 -.185E+02 -.116E+02   -.354E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.117E+00 -.155E+02 -.148E+02   -.306E+01 0.138E+02 0.163E+02   0.290E+01 0.172E+01 -.146E+01
   0.256E+00 -.149E+02 -.112E+02   -.366E+01 0.130E+02 0.133E+02   0.336E+01 0.189E+01 -.203E+01
   0.128E+01 -.176E+02 -.121E+02   -.443E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.107E+01 0.149E+02 0.140E+02   0.207E+01 -.130E+02 -.159E+02   -.309E+01 -.187E+01 0.182E+01
   -.111E+01 0.162E+02 0.112E+02   0.434E+01 -.142E+02 -.131E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.278E+02 0.210E+02   -.124E+02 -.266E+02 -.237E+02   -.143E+01 -.121E+01 0.268E+01
   -.787E+00 0.156E+02 0.128E+02   0.411E+01 -.138E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
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 -----------------------------------------------------------------------------------------------
   0.183E+00 -.181E+01 0.144E+01   -.387E-12 0.412E-12 0.108E-12   0.350E+00 0.106E+01 -.973E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60179      2.72763      4.97462         0.002462      0.012962     -0.007436
      1.60839     -1.00070     11.88530        -0.002306     -0.000815      0.002236
      1.86048     10.11114      4.95448         0.011060     -0.005018      0.001185
     -0.22727      6.48350     11.87418        -0.010834     -0.005590      0.000476
     10.92760      2.64909      4.98991         0.000745     -0.000025      0.001276
      8.95163     -0.96154     11.85051         0.002874      0.008981     -0.005484
      9.09830     10.12736      4.99114        -0.007476     -0.004687      0.001528
      7.20821      6.46113     11.84188         0.014154     -0.006988      0.002570
     -0.06718      1.22701      1.92151        -0.002845     -0.003652      0.006010
     -2.03757     -2.43376      8.79697         0.000134      0.001214      0.000048
     -1.86926      8.70478      1.87736         0.000598     -0.002344      0.001494
     -3.84739      5.08523      8.77656         0.002192     -0.000169     -0.003805
      7.27363      1.22767      1.92008         0.002265      0.000587      0.001405
      5.29623     -2.40713      8.82091         0.000796      0.000655      0.004070
      5.47001      8.73351      1.89112         0.000694     -0.000347     -0.001617
      3.48335      5.02012      8.76745         0.002143     -0.009952      0.002881
      1.85132     -5.25412     12.34375        -0.003823     -0.001536      0.002866
      2.03422      5.95044      5.47038         0.000644      0.000367      0.000321
      0.05589      2.29420     12.33839        -0.000198     -0.000162     -0.000865
     11.18739     -1.59403      5.45757        -0.001140      0.000819     -0.000688
      9.20392     -5.19850     12.34802        -0.000937      0.001124     -0.000420
      9.36286      5.93587      5.46128         0.001143      0.001299     -0.000669
      7.38018      2.28274     12.34180        -0.000544      0.000795     -0.000736
     -0.29712      5.45060      1.41675         0.000280     -0.000581     -0.000959
     -2.27912      1.81231      8.29927         0.000948     -0.000957      0.000331
     -2.12683     12.95695      1.38662        -0.002674     -0.001386     -0.002365
     -4.09180      9.30129      8.30025         0.000327      0.001274      0.001161
      7.02083      5.44424      1.42769         0.000784      0.000165      0.000582
      5.04351      1.78356      8.30161         0.001404     -0.001423     -0.003193
      5.22493     12.96476      1.41861        -0.001742     -0.000450      0.000227
      3.23986      9.36188      8.26763         0.001329      0.004344      0.002045
      3.82969      5.40031      1.17242        -0.001196     -0.005102      0.002357
      1.84200      1.76386      8.06147         0.001179     -0.000118     -0.001269
      2.02953     12.89957      1.17073        -0.000990     -0.000647      0.001025
      0.03143      9.28745      8.04078         0.000108      0.001930      0.005551
     11.15951      5.39688      1.16923         0.001820      0.000719     -0.000886
      9.18589      1.74789      8.06224         0.001541      0.002995     -0.000179
      9.34463     12.91587      1.16239        -0.002701      0.000895     -0.002500
      7.36824      9.24448      8.05973        -0.000263      0.001536     -0.000903
     -0.28744     -1.50755      5.71800         0.001739     -0.003031     -0.007632
     -2.26869     -5.17018     12.56622        -0.001339     -0.001221     -0.000157
     -2.09456      5.99008      5.70381         0.002902      0.004551     -0.001008
     -4.07451      2.33676     12.58282        -0.000832      0.000272      0.000561
      7.11611     -1.53044      5.71513         0.001131     -0.001122     -0.002441
      5.03096     -5.17061     12.60336        -0.002247      0.000689      0.003024
      5.22876      5.98504      5.71254         0.000404     -0.000176     -0.001097
      3.24881      2.34015     12.58185        -0.001493      0.001773     -0.002501
      3.77080      2.42883      1.05780         0.001939     -0.001367      0.006514
      1.74533     -1.22347      8.03003         0.004891     -0.005609     -0.001346
      1.97540      9.92491      1.07326        -0.000750     -0.000689     -0.001502
     -0.01669      6.29903      7.95658         0.001824      0.000437     -0.000127
     11.09624      2.40110      1.08228        -0.000156      0.000843      0.000649
      9.17088     -1.23042      7.96656         0.002158      0.004038      0.000153
      9.30242      9.92701      1.07410         0.000501      0.001608     -0.000838
      7.31474      6.26839      7.95579         0.000505     -0.008002     -0.005013
     -0.23099      1.47006      5.80860        -0.003507     -0.000243      0.003012
     -2.22305     -2.18904     12.67810         0.004403     -0.003090      0.000241
     -2.04877      8.96861      5.80533        -0.001663      0.003291     -0.000037
     -4.02369      5.31387     12.67738         0.000690     -0.003407     -0.002078
      7.09079      1.45126      5.81490         0.000748      0.001966      0.000667
      5.09879     -2.19318     12.69117         0.000023      0.001176      0.000144
      5.29466      8.96884      5.79822         0.004782      0.001839     -0.003398
      3.29146      5.31737     12.68235        -0.005077     -0.000262     -0.001147
      3.62017     -0.19603      2.67200        -0.002384     -0.002981      0.003207
      1.63165     -3.85302      9.63676        -0.001665     -0.000174      0.005696
      1.83286      7.31799      2.74320         0.000275     -0.001174      0.000596
     -0.15112      3.69228      9.62343        -0.004365      0.000344     -0.001688
     10.95631     -0.20593      2.74588         0.001173      0.001589      0.001434
      8.98359     -3.84137      9.60575         0.001314      0.004757     -0.000611
      9.15714      7.31530      2.74308         0.000760     -0.000829      0.000659
      7.17402      3.65759      9.62477        -0.001036     -0.004652     -0.000430
     -0.09170      4.07493      4.13629         0.000007      0.000916     -0.001531
     -2.07524      0.42298     11.01230         0.001825     -0.002928     -0.001587
     -1.95465     11.56642      4.10640         0.000385      0.002481     -0.001728
     -3.87934      7.92436     11.01240        -0.001220     -0.001024     -0.000982
      7.22719      4.06261      4.14470         0.001848      0.000379     -0.000226
      5.24717      0.41387     11.02075         0.000559     -0.000841     -0.001161
      5.48095     11.57351      4.12501        -0.001936     -0.000569     -0.000184
      3.40110      7.93233     11.02914        -0.005018      0.002597      0.003327
     -1.79946     -1.97683      5.84152         0.000510      0.000043     -0.002468
     -3.79759     -5.62025     12.70042        -0.001855      0.001117     -0.001008
     -3.61966      5.54704      5.84175         0.000917      0.001398     -0.001165
     -5.60144      1.89616     12.71934        -0.001170     -0.001138     -0.001506
      5.59884     -2.02210      5.87451         0.001562      0.001400      0.003477
      3.51696     -5.63739     12.73450        -0.003233      0.003443      0.005807
      3.70002      5.54749      5.85384         0.000658      0.000039     -0.001438
      1.72293      1.90022     12.71921         0.000894      0.000000     -0.000692
      5.35589      5.83973      1.03740        -0.000330     -0.002912      0.003133
      3.37554      2.17834      7.92452         0.001429      0.000127     -0.001535
      3.55291     13.34683      1.04559        -0.002366      0.000614      0.000552
      1.56754      9.70963      7.91250         0.002156      0.002138      0.005817
     12.68530      5.84042      1.03313         0.001079      0.001834      0.000803
     10.70540      2.20730      7.91216         0.002424      0.000892     -0.000745
     10.86798     13.36590      1.00969        -0.002491     -0.000506     -0.004994
      8.89149      9.69145      7.92554        -0.000756     -0.000570     -0.001659
      3.88684      1.36586      2.28784        -0.007745     -0.002624      0.004998
      1.83528     -2.26282      9.26499        -0.002894     -0.001557      0.000682
      2.10046      8.88289      2.31287         0.000926     -0.001379     -0.002962
      0.10265      5.26418      9.20423         0.000900      0.001752      0.000321
     11.22379      1.36194      2.31937        -0.000838     -0.000332      0.000676
      9.28331     -2.28307      9.20146         0.005841      0.004102      0.001360
      9.42000      8.88232      2.31275        -0.000643      0.001063     -0.001999
      7.44068      5.22150      9.19151        -0.000902      0.003267     -0.002088
     -0.34775      2.50780      4.56555        -0.001284      0.002887      0.000342
     -2.34105     -1.14328     11.44189         0.002587     -0.000255     -0.000738
     -2.18754     10.01665      4.56053         0.002299      0.003505      0.002667
     -4.15962      6.36370     11.44663        -0.000819     -0.002317     -0.002157
      6.96567      2.49607      4.57764         0.001165      0.000006     -0.001553
      4.97385     -1.15015     11.45300        -0.001507      0.001590     -0.000865
      5.18775     10.01432      4.55988        -0.001004     -0.001443     -0.000300
      3.17860      6.37496     11.43797        -0.001543     -0.001250     -0.000773
      5.03377      2.33262      0.10918        -0.004828     -0.008575      0.003865
      3.05172     -1.34120      7.11640         0.000439     -0.005966      0.000094
      3.23486      9.86127      0.11144        -0.001151      0.000440     -0.001781
      1.25146      6.22379      7.00361         0.001739      0.000912      0.001638
     12.34596      2.28655      0.09973         0.001127      0.000414     -0.000823
     10.41882     -1.32713      6.99592         0.003167      0.003661     -0.000112
     10.56425      9.84505      0.11583         0.000372      0.000995     -0.000868
      8.56989      6.20034      6.98960        -0.002248     -0.000385      0.001301
     -1.48894      1.54674      6.76952         0.001005      0.000384     -0.000522
     -3.48388     -2.12006     13.64034        -0.001384     -0.003920     -0.002433
     -3.30509      9.04933      6.76630         0.001147      0.004339      0.002188
     -5.28875      5.38450     13.63332        -0.003123     -0.001270     -0.000699
      5.82114      1.51052      6.76616         0.002102     -0.002183     -0.001959
      3.84558     -2.12439     13.65874         0.001086      0.001259     -0.000661
      4.02634      9.06409      6.75289        -0.000152      0.000025      0.000308
      2.02953      5.41426     13.63373         0.000607     -0.002062     -0.000871
      4.85488     -1.08494      2.12034        -0.003181     -0.000682      0.000235
      2.87815     -4.67403      8.97306        -0.001825     -0.001589      0.007646
      3.05876      6.44440      2.12150         0.002136     -0.003125      0.004128
      1.08705      2.83922      8.98850         0.001936     -0.003079      0.000823
     12.18315     -1.07375      2.11506        -0.000101     -0.000419      0.000459
     10.19302     -4.74718      9.00871         0.003198      0.000576      0.000045
     10.38404      6.43909      2.11796         0.000302     -0.001218     -0.000970
      8.40434      2.78170      9.01440         0.003189      0.002490      0.000880
     -1.32285      4.94323      4.75664         0.002101      0.005416     -0.002333
     -3.30722      1.28830     11.63592        -0.000664     -0.002152      0.000210
     -3.09722     12.49064      4.77137         0.001171      0.001763     -0.000124
     -5.10211      8.81310     11.62625        -0.000020     -0.003566      0.001735
      5.99430      4.93006      4.76904        -0.000242     -0.000404     -0.001409
      4.02193      1.29542     11.63432        -0.000739      0.001987     -0.003565
      4.27946     12.47520      4.75544        -0.003029     -0.001689      0.002149
      2.20726      8.81304     11.65209        -0.000685     -0.002146      0.002056
      3.68739     -0.20692      4.29694        -0.003435     -0.002246      0.001080
      1.73521     -3.92552     11.22857        -0.005493      0.000658      0.003259
      1.91963      7.27909      4.34295        -0.000852      0.000742     -0.000432
     -0.06101      3.63295     11.22104         0.000130     -0.000216     -0.000039
     11.04439     -0.25933      4.34227        -0.000661     -0.000052     -0.000904
      9.03395     -3.90798     11.20768         0.001206      0.001839     -0.001230
      9.24529      7.27053      4.34119         0.000767     -0.000388      0.000804
      7.25121      3.61897     11.22413         0.000184      0.001212     -0.000392
     -0.17412      4.11573      2.53689        -0.001079      0.000039     -0.000900
     -2.15711      0.47428      9.41441        -0.000475     -0.000813     -0.000385
     -2.02327     11.62951      2.51817        -0.004722     -0.002029      0.001303
     -3.95945      7.96539      9.41505        -0.001275     -0.000152     -0.001199
      7.13608      4.10731      2.54640         0.002949      0.000110     -0.000213
      5.16612      0.45079      9.42128         0.000837     -0.000592     -0.001934
      5.37965     11.62589      2.52885        -0.003752      0.000828     -0.000108
      3.40057      8.03658      9.43092         0.001012      0.005116      0.002339
      3.66920      3.88961      1.75778        -0.001254     -0.003440      0.002155
      1.65400      0.26398      8.66877         0.000215      0.000841     -0.002831
      1.85966     11.39776      1.76287        -0.000978     -0.001228     -0.000846
     -0.13227      7.78108      8.62769         0.002434     -0.000029      0.000831
     11.01549      3.88005      1.74370         0.002321      0.001427      0.000386
      9.06106      0.23734      8.65268         0.000647      0.002640     -0.000609
      9.19817     11.40735      1.74514        -0.000974      0.000754     -0.001446
      7.20201      7.73885      8.64834        -0.000584     -0.000435     -0.000093
     -0.12215     -0.00591      5.12666         0.000991      0.000070      0.000570
     -2.12126     -3.66113     11.98517         0.003381     -0.001565      0.000151
     -1.93347      7.50160      5.11940         0.002797      0.004721      0.001313
     -3.90819      3.84414     11.99557        -0.000210     -0.001198      0.000245
      7.20701     -0.02182      5.12562         0.003386      0.000047     -0.002063
      5.20116     -3.67162     12.00917        -0.002464      0.002437      0.000530
      5.38833      7.49291      5.12574        -0.001494     -0.001374     -0.000107
      3.40295      3.85244     11.99361        -0.001868     -0.000145     -0.003440
      1.31265      4.54384      4.73264         0.000497      0.001087     -0.001059
     -0.66946      0.88828     11.60535         0.000394      0.000317      0.000806
     -0.49610     11.99600      4.67809         0.002105      0.003009     -0.006409
     -2.47054      8.37425     11.61129        -0.000226     -0.002434      0.000361
      8.63581      4.52889      4.72913         0.000336      0.000905      0.000945
      6.65737      0.87412     11.60781        -0.000564      0.000036      0.000015
      6.89311     12.02102      4.71657        -0.002175      0.000549     -0.000084
      4.83903      8.41238     11.59407        -0.001644      0.000323      0.004431
      2.21029     -0.67622      2.12419        -0.003537     -0.003131     -0.002174
      0.23473     -4.33212      9.03791        -0.002360      0.000210      0.002503
      0.42365      6.85584      2.15556         0.002370     -0.002197     -0.002838
     -1.55437      3.21969      9.03234         0.001406     -0.000315      0.001239
      9.54752     -0.66290      2.15253         0.000011      0.000195     -0.001063
      7.56774     -4.28125      9.01165         0.002722      0.006218     -0.002498
      7.74727      6.85080      2.15932        -0.000151      0.000243      0.000424
      5.76769      3.19278      9.03027         0.003184     -0.001501     -0.002023
      1.17132      1.76959      6.57724         0.000808      0.002355     -0.000864
     -0.82441     -1.88785     13.45175        -0.001832     -0.002119      0.002755
     -0.64710      9.31063      6.55787         0.002733      0.002605      0.004180
     -2.62971      5.63268     13.45442        -0.001067     -0.001770     -0.000627
      8.48563      1.75644      6.59032         0.001921      0.003249     -0.000257
      6.50472     -1.89019     13.44974        -0.000136      0.001975      0.000162
      6.68495      9.27207      6.58168         0.000486      0.000207      0.000607
      4.68727      5.64880     13.44204        -0.003756      0.002351     -0.000661
      2.37306      2.11297      0.29174        -0.004456     -0.000469      0.002228
      0.39023     -1.53435      7.19770        -0.001587     -0.000171     -0.000833
      0.57569      9.61695      0.30545        -0.001123     -0.001943      0.000043
     -1.40795      5.97699      7.18134         0.001148      0.002266     -0.001177
      9.69772      2.09400      0.31392        -0.001995      0.002390      0.001303
      7.77615     -1.54074      7.19680         0.001612      0.000810     -0.001082
      7.90305      9.62614      0.30135         0.000200      0.000721     -0.003464
      5.91120      5.96287      7.19178         0.001078     -0.000239     -0.000221
      3.85286     -1.58064      5.49187         0.000444     -0.001341      0.001809
 -----------------------------------------------------------------------------------
    total drift:                                0.023058     -0.093156      0.007710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19300610 eV

  energy  without entropy=    -2095.16479662  energy(sigma->0) =    -2095.17890136

 d Force = 0.1282605E-03[ 0.116E-03, 0.141E-03]  d Energy = 0.1299316E-03-0.167E-05
 d Force =-0.2495360E-01[-0.251E-01,-0.248E-01]  d Ewald  =-0.2495317E-01-0.433E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9356: real time      2.9491


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.189E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6513
 eigenvalue spectrum of G is  1.5598  0.2725  0.1215


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.1023
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.7312: real time      0.7353
    POTLOK:  cpu time      2.9476: real time      2.9615
    EDDIAG:  cpu time     83.2397: real time     83.6868
    CHARGE:  cpu time      0.2598: real time      0.2609
 writing wavefunctions
     LOOP+:  cpu time   1593.3032: real time   1609.1426


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2428: real time      0.2444
    SETDIJ:  cpu time      2.6896: real time      2.7031
    TRIAL :  cpu time     85.2141: real time     85.7277
    CORREC:  cpu time     87.1360: real time     87.6351
    CHARGE:  cpu time      0.2633: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    175.5605: real time    176.5898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6587642E-03  (-0.5830281E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857224 magnetization       3.5727238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.68745014
  -exchange      EXHF   =      4799.98829905
  -V(xc)+E(xc)   XCENC  =      1967.01404142
  PAW double counting   =    318909.51492743  -318032.00286224
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19562531
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19234645 eV

  energy without entropy =    -2095.16413697  energy(sigma->0) =    -2095.17824171
  exchange ACFDT corr.  =        -0.62347473  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2442
    SETDIJ:  cpu time      2.6952: real time      2.7057
    TRIAL :  cpu time     85.4531: real time     85.9230
    CORREC:  cpu time     86.4759: real time     86.9292
    CHARGE:  cpu time      0.2638: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    175.1425: real time    176.0802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5890712E-03  (-0.1176307E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857412 magnetization       3.5727138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.67334095
  -exchange      EXHF   =      4799.98776720
  -V(xc)+E(xc)   XCENC  =      1967.01377794
  PAW double counting   =    318909.78035938  -318032.26855361
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20926882
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19293552 eV

  energy without entropy =    -2095.16472604  energy(sigma->0) =    -2095.17883078
  exchange ACFDT corr.  =        -0.62352637  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2434: real time      0.2446
    SETDIJ:  cpu time      2.6889: real time      2.6994
    TRIAL :  cpu time     85.7973: real time     86.2314
    CORREC:  cpu time     86.4962: real time     86.9342
    CHARGE:  cpu time      0.2613: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    175.4880: real time    176.3851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176436E-03  (-0.1928966E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857595 magnetization       3.5727115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.68201460
  -exchange      EXHF   =      4799.98824593
  -V(xc)+E(xc)   XCENC  =      1967.01399840
  PAW double counting   =    318909.90827209  -318032.39635774
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20152059
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19305316 eV

  energy without entropy =    -2095.16484368  energy(sigma->0) =    -2095.17894842
  exchange ACFDT corr.  =        -0.62353003  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2441
    SETDIJ:  cpu time      2.6873: real time      2.6978
    TRIAL :  cpu time     85.7752: real time     86.2161
    CORREC:  cpu time     86.5565: real time     86.9947
    CHARGE:  cpu time      0.2623: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    175.5310: real time    176.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928812E-04  (-0.4716209E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857532 magnetization       3.5727129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.68362287
  -exchange      EXHF   =      4799.98835647
  -V(xc)+E(xc)   XCENC  =      1967.01405054
  PAW double counting   =    318909.97685951  -318032.46498709
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20005234
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19307245 eV

  energy without entropy =    -2095.16486297  energy(sigma->0) =    -2095.17896771
  exchange ACFDT corr.  =        -0.62353586  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2435
    SETDIJ:  cpu time      2.7027: real time      2.7131
    TRIAL :  cpu time     85.6159: real time     86.0623
    CORREC:  cpu time     87.9120: real time     88.3519
    CHARGE:  cpu time      3.4561: real time      3.4722
    --------------------------------------------
      LOOP:  cpu time    179.9299: real time    180.8569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715524E-05  (-0.1216439E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857535 magnetization       3.5727137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.68354529
  -exchange      EXHF   =      4799.98834116
  -V(xc)+E(xc)   XCENC  =      1967.01403687
  PAW double counting   =    318909.91625373  -318032.40436559
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20012139
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19307716 eV

  energy without entropy =    -2095.16486768  energy(sigma->0) =    -2095.17897242
  exchange ACFDT corr.  =        -0.62354475  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3255: real time      0.3271
    SETDIJ:  cpu time      2.7021: real time      2.7126
    TRIAL :  cpu time     85.4791: real time     85.9310
    CORREC:  cpu time    104.9266: real time    105.4433
    CHARGE:  cpu time      0.2608: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    193.7583: real time    194.7429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212819E-05  (-0.4106419E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857570 magnetization       3.5727135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.68268251
  -exchange      EXHF   =      4799.98829981
  -V(xc)+E(xc)   XCENC  =      1967.01401194
  PAW double counting   =    318909.85388084  -318032.34199465
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20091716
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19307838 eV

  energy without entropy =    -2095.16486890  energy(sigma->0) =    -2095.17897364
  exchange ACFDT corr.  =        -0.62355110  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2424
    SETDIJ:  cpu time      2.6871: real time      2.6976
    TRIAL :  cpu time     94.8994: real time     95.4048
    CORREC:  cpu time     86.6176: real time     87.0682
    EDDIAG:  cpu time     83.0678: real time     83.4793
    CHARGE:  cpu time      0.2975: real time      0.2987
    --------------------------------------------
      LOOP:  cpu time    267.8222: real time    269.2041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4083813E-06  (-0.1680636E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857577 magnetization       3.5727130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.57318627
  -Hartree energ DENC   =    -27113.68292434
  -exchange      EXHF   =      4799.98837029
  -V(xc)+E(xc)   XCENC  =      1967.01402646
  PAW double counting   =    318909.82369933  -318032.31182074
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20072145
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19307878 eV

  energy without entropy =    -2095.16486931  energy(sigma->0) =    -2095.17897405
  exchange ACFDT corr.  =        -0.62355607  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9419


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0986       3  -5.2811       4  -5.1669       5  -5.1300
       6  -5.1740       7  -5.1364       8  -5.2694       9  -5.2532      10  -5.1527
      11  -5.1700      12  -5.0964      13  -5.1934      14  -5.2087      15  -5.1146
      16  -5.2700      17 -70.7247      18 -70.7504      19 -70.6995      20 -70.7316
      21 -71.1995      22 -70.6958      23 -70.7075      24 -70.7333      25 -70.6944
      26 -70.8871      27 -70.7353      28 -70.7031      29 -70.7407      30 -70.7815
      31 -71.0747      32 -81.9823      33 -82.0299      34 -82.0858      35 -82.0960
      36 -82.0053      37 -81.9677      38 -82.0277      39 -82.0191      40 -82.0968
      41 -82.0790      42 -81.9729      43 -81.9516      44 -82.0675      45 -82.1527
      46 -81.9916      47 -81.9818      48 -82.0573      49 -82.1340      50 -81.9675
      51 -81.9913      52 -82.1395      53 -81.9937      54 -81.9561      55 -81.9614
      56 -81.9810      57 -81.9796      58 -82.0881      59 -82.0153      60 -82.0011
      61 -81.9867      62 -82.0449      63 -82.1247      64 -82.0194      65 -81.6576
      66 -81.6299      67 -81.6216      68 -81.6589      69 -81.8188      70 -81.6088
      71 -81.6227      72 -81.6285      73 -81.5789      74 -82.0582      75 -81.6569
      76 -81.6190      77 -81.6249      78 -81.6656      79 -82.2778      80 -63.4564
      81 -63.6234      82 -63.3787      83 -63.3920      84 -63.8170      85 -63.5170
      86 -63.4351      87 -63.3827      88 -63.3966      89 -63.4486      90 -63.4796
      91 -63.5998      92 -63.4219      93 -63.3806      94 -63.4969      95 -63.4271
      96 -64.5092      97 -64.3298      98 -64.2410      99 -64.2368     100 -64.3113
     101 -64.3604     102 -64.2160     103 -64.2347     104 -64.2416     105 -64.2103
     106 -64.5588     107 -64.2731     108 -64.2420     109 -64.2475     110 -64.2954
     111 -64.6581     112 -63.3812     113 -63.8650     114 -63.2992     115 -63.3439
     116 -63.7172     117 -63.3464     118 -63.2935     119 -63.2975     120 -63.3077
     121 -63.3303     122 -63.3758     123 -63.4147     124 -63.3505     125 -63.3082
     126 -63.4841     127 -63.4056     128 -64.3892     129 -64.1991     130 -64.1231
     131 -64.1486     132 -64.1595     133 -64.2375     134 -64.1236     135 -64.1093
     136 -64.1117     137 -64.0834     138 -64.4319     139 -64.1864     140 -64.1291
     141 -64.1174     142 -64.2085     143 -64.5642     144 -64.2952     145 -63.1035
     146 -63.1165     147 -63.0822     148 -63.1147     149 -63.4466     150 -63.0637
     151 -63.0949     152 -63.1039     153 -63.0478     154 -63.4020     155 -63.1053
     156 -63.0790     157 -63.1020     158 -63.1294     159 -64.0938     160 -64.1834
     161 -64.2616     162 -64.1780     163 -64.1771     164 -64.2221     165 -64.1464
     166 -64.1379     167 -64.1513     168 -64.2006     169 -64.1713     170 -64.1638
     171 -64.1290     172 -64.2161     173 -64.2185     174 -64.1579     175 -64.1995
     176 -63.1006     177 -63.0378     178 -64.3569     179 -63.1251     180 -63.0617
     181 -63.0765     182 -63.1182     183 -64.5845     184 -63.3964     185 -63.1058
     186 -63.0887     187 -63.0599     188 -63.1168     189 -63.3473     190 -63.0514
     191 -63.0999     192 -64.2405     193 -64.2141     194 -64.3068     195 -64.2935
     196 -64.2192     197 -64.2150     198 -64.2628     199 -64.3067     200 -64.3002
     201 -64.3762     202 -64.1931     203 -64.2013     204 -64.3717     205 -64.2803
     206 -64.1935     207 -64.2092     208 -42.7011



 E-fermi :  -1.2463     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2286957547

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8147      1.00000
      2     -23.7512      1.00000
      3     -23.7173      1.00000
      4     -23.6960      1.00000
      5     -23.5930      1.00000
      6     -23.5839      1.00000
      7     -23.5552      1.00000
      8     -23.5502      1.00000
      9     -23.4653      1.00000
     10     -23.3748      1.00000
     11     -23.3374      1.00000
     12     -23.2869      1.00000
     13     -23.2712      1.00000
     14     -23.2544      1.00000
     15     -23.2463      1.00000
     16     -23.2252      1.00000
     17     -23.0493      1.00000
     18     -23.0284      1.00000
     19     -23.0124      1.00000
     20     -22.9968      1.00000
     21     -22.9896      1.00000
     22     -22.9834      1.00000
     23     -22.9623      1.00000
     24     -22.9579      1.00000
     25     -22.9519      1.00000
     26     -22.9455      1.00000
     27     -22.9304      1.00000
     28     -22.9264      1.00000
     29     -22.7011      1.00000
     30     -22.6199      1.00000
     31     -22.5770      1.00000
     32     -22.5487      1.00000
     33     -22.4485      1.00000
     34     -22.3990      1.00000
     35     -22.3682      1.00000
     36     -22.3445      1.00000
     37     -22.3389      1.00000
     38     -22.3366      1.00000
     39     -22.3157      1.00000
     40     -22.3101      1.00000
     41     -22.2979      1.00000
     42     -22.2891      1.00000
     43     -22.2750      1.00000
     44     -22.2609      1.00000
     45     -22.1374      1.00000
     46     -21.9734      1.00000
     47     -21.9379      1.00000
     48     -21.9060      1.00000
     49     -21.8614      1.00000
     50     -21.8558      1.00000
     51     -21.8535      1.00000
     52     -21.8289      1.00000
     53     -21.8207      1.00000
     54     -21.8178      1.00000
     55     -21.8155      1.00000
     56     -21.8137      1.00000
     57     -21.8069      1.00000
     58     -21.8002      1.00000
     59     -21.7972      1.00000
     60     -21.7896      1.00000
     61     -21.7864      1.00000
     62     -21.7780      1.00000
     63     -21.7609      1.00000
     64     -21.7541      1.00000
     65     -21.7490      1.00000
     66     -21.7439      1.00000
     67     -21.7377      1.00000
     68     -21.5981      1.00000
     69     -21.5805      1.00000
     70     -21.5173      1.00000
     71     -21.4937      1.00000
     72     -21.4790      1.00000
     73     -21.4475      1.00000
     74     -21.4347      1.00000
     75     -21.4119      1.00000
     76     -21.4014      1.00000
     77     -21.3831      1.00000
     78     -21.3720      1.00000
     79     -21.3641      1.00000
     80     -21.3558      1.00000
     81     -21.3240      1.00000
     82     -21.3163      1.00000
     83     -21.2884      1.00000
     84     -21.2856      1.00000
     85     -21.2780      1.00000
     86     -21.2651      1.00000
     87     -21.2336      1.00000
     88     -21.1526      1.00000
     89     -21.1433      1.00000
     90     -21.0873      1.00000
     91     -21.0802      1.00000
     92     -21.0698      1.00000
     93     -21.0479      1.00000
     94     -21.0462      1.00000
     95     -21.0290      1.00000
     96     -21.0112      1.00000
     97     -21.0007      1.00000
     98     -20.9871      1.00000
     99     -20.9820      1.00000
    100     -20.9746      1.00000
    101     -20.9704      1.00000
    102     -20.9615      1.00000
    103     -20.9541      1.00000
    104     -20.9529      1.00000
    105     -20.9316      1.00000
    106     -20.9156      1.00000
    107     -20.9138      1.00000
    108     -20.9053      1.00000
    109     -20.8958      1.00000
    110     -20.8859      1.00000
    111     -20.8795      1.00000
    112     -20.8762      1.00000
    113     -20.8722      1.00000
    114     -20.8705      1.00000
    115     -20.8346      1.00000
    116     -20.8221      1.00000
    117     -20.7329      1.00000
    118     -20.7268      1.00000
    119     -20.6962      1.00000
    120     -20.6855      1.00000
    121     -20.6555      1.00000
    122     -20.6498      1.00000
    123     -20.5445      1.00000
    124     -20.5419      1.00000
    125     -20.5215      1.00000
    126     -20.5143      1.00000
    127     -20.4833      1.00000
    128     -20.4758      1.00000
    129     -13.5585      1.00000
    130     -13.5529      1.00000
    131     -13.5481      1.00000
    132     -13.5412      1.00000
    133     -13.5314      1.00000
    134     -13.5300      1.00000
    135     -13.5226      1.00000
    136     -13.5165      1.00000
    137     -13.5121      1.00000
    138     -13.4999      1.00000
    139     -13.4974      1.00000
    140     -13.4908      1.00000
    141     -13.4851      1.00000
    142     -13.4826      1.00000
    143     -13.4762      1.00000
    144     -13.4750      1.00000
    145     -13.4630      1.00000
    146     -13.4571      1.00000
    147     -13.4549      1.00000
    148     -13.4536      1.00000
    149     -13.4485      1.00000
    150     -13.4480      1.00000
    151     -13.4350      1.00000
    152     -13.4290      1.00000
    153     -13.4252      1.00000
    154     -13.4241      1.00000
    155     -13.4185      1.00000
    156     -13.4167      1.00000
    157     -13.4083      1.00000
    158     -13.4074      1.00000
    159     -13.3946      1.00000
    160     -13.3945      1.00000
    161     -13.3903      1.00000
    162     -13.3851      1.00000
    163     -13.3848      1.00000
    164     -13.3797      1.00000
    165     -13.3760      1.00000
    166     -13.3734      1.00000
    167     -13.3710      1.00000
    168     -13.3707      1.00000
    169     -13.3557      1.00000
    170     -13.3532      1.00000
    171     -13.3502      1.00000
    172     -13.3372      1.00000
    173     -13.3344      1.00000
    174     -13.3205      1.00000
    175     -13.3045      1.00000
    176     -13.3005      1.00000
    177     -11.5753      1.00000
    178     -11.4689      1.00000
    179     -11.3957      1.00000
    180     -11.3696      1.00000
    181     -10.9634      1.00000
    182     -10.9544      1.00000
    183     -10.8616      1.00000
    184     -10.8374      1.00000
    185     -10.8211      1.00000
    186     -10.8034      1.00000
    187     -10.7506      1.00000
    188     -10.7173      1.00000
    189     -10.6783      1.00000
    190     -10.6042      1.00000
    191     -10.5693      1.00000
    192     -10.5217      1.00000
    193     -10.2144      1.00000
    194     -10.1580      1.00000
    195     -10.1249      1.00000
    196     -10.0996      1.00000
    197     -10.0405      1.00000
    198     -10.0014      1.00000
    199      -9.9663      1.00000
    200      -9.9626      1.00000
    201      -9.9319      1.00000
    202      -9.8329      1.00000
    203      -9.8041      1.00000
    204      -9.7731      1.00000
    205      -9.5438      1.00000
    206      -9.4758      1.00000
    207      -9.3122      1.00000
    208      -9.2647      1.00000
    209      -9.0643      1.00000
    210      -9.0382      1.00000
    211      -9.0222      1.00000
    212      -8.9325      1.00000
    213      -8.8908      1.00000
    214      -8.8440      1.00000
    215      -8.8354      1.00000
    216      -8.8077      1.00000
    217      -8.8061      1.00000
    218      -8.7818      1.00000
    219      -8.7596      1.00000
    220      -8.7441      1.00000
    221      -8.6404      1.00000
    222      -8.5754      1.00000
    223      -8.4731      1.00000
    224      -8.4028      1.00000
    225      -8.3552      1.00000
    226      -8.1985      1.00000
    227      -8.1866      1.00000
    228      -8.1427      1.00000
    229      -8.0592      1.00000
    230      -8.0358      1.00000
    231      -7.9922      1.00000
    232      -7.9828      1.00000
    233      -7.9718      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9007      1.00000
    237      -7.8894      1.00000
    238      -7.8618      1.00000
    239      -7.8390      1.00000
    240      -7.8208      1.00000
    241      -7.8049      1.00000
    242      -7.7853      1.00000
    243      -7.7728      1.00000
    244      -7.7168      1.00000
    245      -7.7129      1.00000
    246      -7.6908      1.00000
    247      -7.6646      1.00000
    248      -7.6383      1.00000
    249      -7.5908      1.00000
    250      -7.5540      1.00000
    251      -7.5382      1.00000
    252      -7.5259      1.00000
    253      -7.5153      1.00000
    254      -7.4696      1.00000
    255      -7.4471      1.00000
    256      -7.4035      1.00000
    257      -7.3975      1.00000
    258      -7.3917      1.00000
    259      -7.3422      1.00000
    260      -7.3322      1.00000
    261      -7.2828      1.00000
    262      -7.1986      1.00000
    263      -6.8872      1.00000
    264      -6.8547      1.00000
    265      -6.8337      1.00000
    266      -6.8003      1.00000
    267      -6.7749      1.00000
    268      -6.7696      1.00000
    269      -6.7434      1.00000
    270      -6.7364      1.00000
    271      -6.7013      1.00000
    272      -6.6942      1.00000
    273      -6.6773      1.00000
    274      -6.6546      1.00000
    275      -6.6405      1.00000
    276      -6.5979      1.00000
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    768      12.3471      0.00000
 Fermi energy:        -1.2463437350

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7803      1.00000
      2     -23.7478      1.00000
      3     -23.7188      1.00000
      4     -23.6905      1.00000
      5     -23.5867      1.00000
      6     -23.5822      1.00000
      7     -23.5551      1.00000
      8     -23.5460      1.00000
      9     -23.4140      1.00000
     10     -23.3830      1.00000
     11     -23.3422      1.00000
     12     -23.2840      1.00000
     13     -23.2645      1.00000
     14     -23.2504      1.00000
     15     -23.2425      1.00000
     16     -23.2213      1.00000
     17     -23.0401      1.00000
     18     -23.0213      1.00000
     19     -23.0054      1.00000
     20     -22.9990      1.00000
     21     -22.9922      1.00000
     22     -22.9789      1.00000
     23     -22.9601      1.00000
     24     -22.9538      1.00000
     25     -22.9491      1.00000
     26     -22.9419      1.00000
     27     -22.9275      1.00000
     28     -22.9213      1.00000
     29     -22.6369      1.00000
     30     -22.6148      1.00000
     31     -22.5775      1.00000
     32     -22.5434      1.00000
     33     -22.4313      1.00000
     34     -22.3828      1.00000
     35     -22.3597      1.00000
     36     -22.3416      1.00000
     37     -22.3327      1.00000
     38     -22.3325      1.00000
     39     -22.3116      1.00000
     40     -22.3085      1.00000
     41     -22.2998      1.00000
     42     -22.2872      1.00000
     43     -22.2745      1.00000
     44     -22.2522      1.00000
     45     -21.9647      1.00000
     46     -21.9450      1.00000
     47     -21.9122      1.00000
     48     -21.8624      1.00000
     49     -21.8606      1.00000
     50     -21.8492      1.00000
     51     -21.8371      1.00000
     52     -21.8208      1.00000
     53     -21.8187      1.00000
     54     -21.8171      1.00000
     55     -21.8133      1.00000
     56     -21.8077      1.00000
     57     -21.7997      1.00000
     58     -21.7972      1.00000
     59     -21.7893      1.00000
     60     -21.7864      1.00000
     61     -21.7775      1.00000
     62     -21.7579      1.00000
     63     -21.7490      1.00000
     64     -21.7438      1.00000
     65     -21.7379      1.00000
     66     -21.7345      1.00000
     67     -21.6067      1.00000
     68     -21.5734      1.00000
     69     -21.5376      1.00000
     70     -21.4886      1.00000
     71     -21.4679      1.00000
     72     -21.4449      1.00000
     73     -21.4241      1.00000
     74     -21.4129      1.00000
     75     -21.3812      1.00000
     76     -21.3707      1.00000
     77     -21.3649      1.00000
     78     -21.3238      1.00000
     79     -21.3231      1.00000
     80     -21.2883      1.00000
     81     -21.2846      1.00000
     82     -21.2737      1.00000
     83     -21.2462      1.00000
     84     -21.2225      1.00000
     85     -21.1642      1.00000
     86     -21.1619      1.00000
     87     -21.1407      1.00000
     88     -21.1223      1.00000
     89     -21.0966      1.00000
     90     -21.0774      1.00000
     91     -21.0676      1.00000
     92     -21.0625      1.00000
     93     -21.0449      1.00000
     94     -21.0424      1.00000
     95     -21.0101      1.00000
     96     -21.0011      1.00000
     97     -20.9962      1.00000
     98     -20.9820      1.00000
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    692      10.9636      0.00000
    693      10.9706      0.00000
    694      11.0067      0.00000
    695      11.0175      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0525      0.00000
    699      11.1303      0.00000
    700      11.1791      0.00000
    701      11.1822      0.00000
    702      11.1992      0.00000
    703      11.2147      0.00000
    704      11.2257      0.00000
    705      11.2400      0.00000
    706      11.2739      0.00000
    707      11.2763      0.00000
    708      11.3137      0.00000
    709      11.3515      0.00000
    710      11.3832      0.00000
    711      11.4062      0.00000
    712      11.4179      0.00000
    713      11.4290      0.00000
    714      11.4302      0.00000
    715      11.4742      0.00000
    716      11.4882      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5403      0.00000
    721      11.5537      0.00000
    722      11.6020      0.00000
    723      11.6074      0.00000
    724      11.6357      0.00000
    725      11.6526      0.00000
    726      11.6586      0.00000
    727      11.6787      0.00000
    728      11.6945      0.00000
    729      11.7547      0.00000
    730      11.7573      0.00000
    731      11.8078      0.00000
    732      11.8198      0.00000
    733      11.8445      0.00000
    734      11.8569      0.00000
    735      11.8599      0.00000
    736      11.8618      0.00000
    737      11.8714      0.00000
    738      11.8775      0.00000
    739      11.9174      0.00000
    740      11.9318      0.00000
    741      11.9419      0.00000
    742      11.9577      0.00000
    743      11.9661      0.00000
    744      11.9728      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0209      0.00000
    748      12.0272      0.00000
    749      12.0375      0.00000
    750      12.0430      0.00000
    751      12.0627      0.00000
    752      12.0836      0.00000
    753      12.0933      0.00000
    754      12.0983      0.00000
    755      12.1297      0.00000
    756      12.1397      0.00000
    757      12.1570      0.00000
    758      12.1633      0.00000
    759      12.1737      0.00000
    760      12.2107      0.00000
    761      12.2215      0.00000
    762      12.2254      0.00000
    763      12.2364      0.00000
    764      12.2414      0.00000
    765      12.2685      0.00000
    766      12.2759      0.00000
    767      12.3032      0.00000
    768      12.3590      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.051  -0.147  -0.769  -0.057   0.135  -0.031   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.051   2.582  -0.011  -0.057  -0.605   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.064  -0.122   0.035   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.031  -0.072   0.043   0.035   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.6668: real time    158.5538
    FORNL :  cpu time      0.6551: real time      0.6580
    STRESS:  cpu time      2.1026: real time      2.1118
    FORCOR:  cpu time      0.2126: real time      0.2135
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.96031-13341.86825-14526.40629   331.49412  -222.85201   894.89886
  Hartree  8697.48583  9745.20143  8670.99605   208.06020  -170.22418   710.72973
  E(xc)   -3261.09723 -3257.02312 -3259.95980    -0.99691    -0.05672     0.28602
  Local  -10022.91660-12223.38211 -9964.41709  -534.82419   397.68543 -1602.00469
  n-local  -530.33371  -581.85824  -550.31110    13.06290     0.02787    -3.28948
  augment   651.95910   657.59226   653.55448    -3.82073     0.21654    -0.83789
  Kinetic 19621.62492 19629.96756 19621.14068   -10.55855     7.46004    -1.50003
  Fock    -3082.96517 -3078.53367 -3082.26285     0.34878    -1.31758     0.93299
  -------------------------------------------------------------------------------------
  Total     -48.98279   -52.68377   -40.44554     2.76563    10.93939    -0.78449
  in kB     -25.89430   -27.85079   -21.38116     1.46202     5.78301    -0.41471
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.950E+01 0.310E+02   -.389E+01 0.982E+01 -.304E+02   0.281E+00 -.220E+00 -.434E+00
   0.212E+01 -.586E+01 0.206E+02   -.248E+01 0.561E+01 -.201E+02   0.260E+00 0.186E+00 -.372E+00
   0.812E+00 0.716E+01 0.277E+02   -.759E+00 -.794E+01 -.274E+02   -.288E-01 0.572E+00 -.279E+00
   -.374E+01 -.113E+02 0.313E+02   0.326E+01 0.108E+02 -.308E+02   0.342E+00 0.329E+00 -.400E+00
   0.416E+01 -.697E+01 0.317E+02   -.444E+01 0.675E+01 -.311E+02   0.207E+00 0.165E+00 -.455E+00
   0.547E+01 0.389E+01 0.234E+02   -.577E+01 -.384E+01 -.229E+02   0.222E+00 -.318E-01 -.390E+00
   0.102E+01 -.596E+01 0.288E+02   -.152E+01 0.557E+01 -.283E+02   0.364E+00 0.285E+00 -.389E+00
   0.187E+02 -.172E+02 0.266E+02   -.186E+02 0.164E+02 -.261E+02   -.108E+00 0.579E+00 -.346E+00
   0.201E+00 0.178E+01 -.187E+02   0.398E-01 -.147E+01 0.184E+02   -.179E+00 -.236E+00 0.255E+00
   -.103E+01 0.890E+01 -.273E+02   0.129E+01 -.859E+01 0.269E+02   -.193E+00 -.233E+00 0.338E+00
   -.280E+01 0.660E+01 -.286E+02   0.310E+01 -.655E+01 0.279E+02   -.220E+00 -.357E-01 0.509E+00
   -.367E+01 0.459E+01 -.258E+02   0.399E+01 -.435E+01 0.252E+02   -.234E+00 -.184E+00 0.407E+00
   -.675E+01 0.272E+01 -.224E+02   0.713E+01 -.236E+01 0.219E+02   -.277E+00 -.261E+00 0.345E+00
   -.149E+02 0.157E+02 -.478E+02   0.151E+02 -.153E+02 0.474E+02   -.166E+00 -.329E+00 0.269E+00
   -.421E+01 0.731E+01 -.265E+02   0.455E+01 -.705E+01 0.260E+02   -.253E+00 -.189E+00 0.412E+00
   -.271E+01 -.125E+02 -.335E+02   0.310E+01 0.122E+02 0.328E+02   -.292E+00 0.227E+00 0.519E+00
   -.134E+02 -.493E+01 -.565E+01   0.126E+02 0.457E+01 0.480E+01   0.874E+00 0.392E+00 0.888E+00
   -.111E+02 -.789E+01 -.696E+01   0.104E+02 0.720E+01 0.611E+01   0.771E+00 0.751E+00 0.885E+00
   -.123E+02 -.715E+01 -.600E+01   0.115E+02 0.642E+01 0.523E+01   0.797E+00 0.799E+00 0.809E+00
   -.113E+02 -.745E+01 -.459E+01   0.108E+02 0.683E+01 0.391E+01   0.546E+00 0.679E+00 0.705E+00
   -.119E+02 -.570E+01 -.627E+01   0.119E+02 0.615E+01 0.599E+01   0.409E-01 -.444E+00 0.284E+00
   -.122E+02 -.616E+01 -.522E+01   0.115E+02 0.552E+01 0.442E+01   0.787E+00 0.688E+00 0.827E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.507E+01   0.807E+00 0.696E+00 0.731E+00
   0.128E+02 0.821E+01 0.652E+01   -.120E+02 -.755E+01 -.571E+01   -.796E+00 -.720E+00 -.846E+00
   0.128E+02 0.547E+01 0.560E+01   -.120E+02 -.486E+01 -.482E+01   -.802E+00 -.668E+00 -.805E+00
   0.147E+02 0.724E+01 0.903E+01   -.141E+02 -.654E+01 -.869E+01   -.561E+00 -.764E+00 -.349E+00
   0.130E+02 0.865E+01 0.572E+01   -.123E+02 -.798E+01 -.484E+01   -.780E+00 -.734E+00 -.908E+00
   0.115E+02 0.701E+01 0.500E+01   -.107E+02 -.632E+01 -.425E+01   -.849E+00 -.752E+00 -.770E+00
   0.965E+01 0.244E+01 0.278E+01   -.888E+01 -.181E+01 -.195E+01   -.811E+00 -.676E+00 -.859E+00
   0.116E+02 0.688E+01 0.719E+01   -.108E+02 -.621E+01 -.637E+01   -.883E+00 -.725E+00 -.854E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.152E+01   -.751E+00 -.162E+01 0.924E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.412E+00 0.489E+00
   -.155E+02 -.169E+02 -.213E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.561E+00 0.634E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.135E+00 0.722E+00
   -.191E+02 -.589E+01 -.225E+02   0.210E+02 0.589E+01 0.221E+02   -.186E+01 -.253E-03 0.446E+00
   -.186E+02 -.102E+02 -.186E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.704E+00
   -.192E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.387E+00 0.437E+00
   -.169E+02 -.120E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.265E+00 0.401E+00
   -.186E+02 -.105E+02 -.192E+02   0.209E+02 0.106E+02 0.187E+02   -.227E+01 -.144E+00 0.605E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.548E-02 -.595E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.112E+00 -.477E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.135E+02 -.181E+02   0.215E+01 0.431E+00 -.585E+00
   0.187E+02 0.122E+02 0.178E+02   -.207E+02 -.126E+02 -.173E+02   0.201E+01 0.389E+00 -.432E+00
   -.248E-01 0.993E+01 0.190E+02   -.162E+01 -.103E+02 -.183E+02   0.162E+01 0.422E+00 -.740E+00
   0.185E+02 0.118E+02 0.181E+02   -.211E+02 -.116E+02 -.172E+02   0.263E+01 -.205E+00 -.930E+00
   0.178E+02 0.101E+02 0.177E+02   -.198E+02 -.104E+02 -.171E+02   0.201E+01 0.314E+00 -.617E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.562E+00 -.647E+00
   -.694E+01 0.584E+01 -.234E+02   0.945E+01 -.541E+01 0.205E+02   -.249E+01 -.428E+00 0.287E+01
   0.579E+01 0.531E+01 -.385E+02   -.373E+01 -.539E+01 0.367E+02   -.205E+01 0.894E-01 0.178E+01
   -.960E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.913E-01 0.262E+01
   -.922E+01 0.856E+01 -.270E+02   0.115E+02 -.860E+01 0.243E+02   -.223E+01 0.362E-01 0.261E+01
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   0.782E+02 0.456E+02 -.725E+02   -.924E+02 -.523E+02 0.861E+02   0.115E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.731E+02   -.875E+02 -.577E+02 0.865E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.559E+02 0.874E+02   0.112E+02 0.552E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.532E+02 0.886E+02   0.110E+02 0.564E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.541E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.743E+02 0.454E+02 -.772E+02   -.882E+02 -.520E+02 0.908E+02   0.112E+02 0.532E+01 -.110E+02
   -.307E+02 -.205E+02 -.153E+02   0.310E+02 0.198E+02 0.159E+02   -.112E+00 0.705E+00 -.327E+00
 -----------------------------------------------------------------------------------------------
   0.161E+00 -.185E+01 0.150E+01   -.128E-11 -.142E-12 0.270E-12   0.328E+00 0.111E+01 -.103E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60185      2.72793      4.97445         0.002494      0.012854     -0.007387
      1.60834     -1.00071     11.88535        -0.002130     -0.000766      0.002162
      1.86074     10.11102      4.95451         0.011242     -0.005118      0.001297
     -0.22752      6.48337     11.87419        -0.010738     -0.005702      0.000462
     10.92762      2.64909      4.98994         0.001029      0.000055      0.001195
      8.95169     -0.96133     11.85039         0.003256      0.008798     -0.005382
      9.09813     10.12725      4.99117        -0.007466     -0.004598      0.001752
      7.20853      6.46097     11.84194         0.014309     -0.006841      0.002309
     -0.06725      1.22692      1.92165        -0.002530     -0.003778      0.005929
     -2.03757     -2.43373      8.79697         0.000472      0.001026     -0.000222
     -1.86924      8.70473      1.87739         0.000741     -0.002360      0.001385
     -3.84734      5.08522      8.77647         0.002211      0.000071     -0.003837
      7.27368      1.22768      1.92011         0.002587      0.000294      0.001498
      5.29625     -2.40711      8.82100         0.001129      0.000524      0.004110
      5.47003      8.73350      1.89108         0.000922     -0.000452     -0.001741
      3.48340      5.01989      8.76751         0.002318     -0.009793      0.003070
      1.85123     -5.25416     12.34381        -0.003732     -0.001714      0.002574
      2.03424      5.95045      5.47039         0.000459      0.000449      0.000495
      0.05588      2.29419     12.33837         0.000519     -0.000165     -0.000904
     11.18737     -1.59401      5.45756         0.000229      0.000304     -0.000580
      9.20390     -5.19848     12.34801        -0.000360      0.001458     -0.001039
      9.36289      5.93590      5.46127         0.000483     -0.001027      0.000410
      7.38017      2.28276     12.34179        -0.000499      0.000613     -0.000363
     -0.29711      5.45059      1.41672         0.000775     -0.001274     -0.001788
     -2.27910      1.81228      8.29928         0.001361     -0.001177      0.000241
     -2.12690     12.95692      1.38656        -0.003084     -0.001991     -0.001866
     -4.09179      9.30132      8.30027        -0.000857      0.001364      0.001296
      7.02085      5.44425      1.42770         0.001228     -0.000003      0.000041
      5.04355      1.78353      8.30154         0.001882      0.001856     -0.001192
      5.22490     12.96475      1.41861        -0.001097      0.000322     -0.000504
      3.23989      9.36198      8.26768         0.002782      0.003818      0.001523
      3.82968      5.40021      1.17248        -0.000309     -0.000812      0.004787
      1.84203      1.76386      8.06145         0.001009     -0.000740     -0.001740
      2.02950     12.89955      1.17075        -0.001656     -0.000197      0.000655
      0.03144      9.28749      8.04090         0.001122      0.001866      0.004892
     11.15954      5.39690      1.16921         0.002416      0.000574     -0.001098
      9.18592      1.74796      8.06224         0.001834      0.000514     -0.003814
      9.34457     12.91589      1.16233        -0.002256      0.000843     -0.002783
      7.36823      9.24451      8.05972         0.000361     -0.001880      0.001032
     -0.28739     -1.50762      5.71784        -0.002478      0.004556      0.004426
     -2.26872     -5.17021     12.56622        -0.000788     -0.002367      0.000928
     -2.09449      5.99018      5.70379         0.001714      0.003537     -0.001160
     -4.07452      2.33676     12.58283        -0.001137     -0.002041     -0.000199
      7.11614     -1.53046      5.71510        -0.000073      0.002008      0.001443
      5.03091     -5.17059     12.60343        -0.002448      0.000825      0.001612
      5.22877      5.98504      5.71252         0.000703     -0.000386     -0.000031
      3.24878      2.34019     12.58179         0.000051      0.000999     -0.002755
      3.77081      2.42880      1.05794        -0.011833     -0.005777      0.002076
      1.74542     -1.22358      8.03000        -0.006219      0.002923     -0.000080
      1.97539      9.92489      1.07323        -0.000573     -0.000982     -0.001474
     -0.01665      6.29904      7.95658        -0.000511      0.000137     -0.000553
     11.09624      2.40112      1.08230         0.001112      0.000883      0.000016
      9.17093     -1.23033      7.96657         0.002571      0.002282     -0.001210
      9.30242      9.92705      1.07409        -0.001875     -0.000742     -0.002544
      7.31475      6.26822      7.95569        -0.002836      0.010680      0.003494
     -0.23107      1.47007      5.80868         0.010149      0.000680     -0.009312
     -2.22297     -2.18910     12.67810        -0.005493     -0.000702     -0.000337
     -2.04880      8.96869      5.80535         0.002540      0.004717      0.002445
     -4.02369      5.31380     12.67735        -0.000899     -0.001222     -0.001164
      7.09082      1.45130      5.81492         0.003078     -0.000261     -0.001892
      5.09879     -2.19316     12.69117         0.000972      0.002047     -0.000431
      5.29473      8.96887      5.79817        -0.008072     -0.002375      0.007043
      3.29135      5.31737     12.68231        -0.001781     -0.000305     -0.002287
      3.62011     -0.19610      2.67207        -0.004925     -0.003928      0.001334
      1.63160     -3.85303      9.63688        -0.002793      0.000001      0.003861
      1.83287      7.31796      2.74321         0.000728     -0.001398     -0.000564
     -0.15121      3.69228      9.62339         0.007900     -0.000755      0.000019
     10.95634     -0.20590      2.74591        -0.004133     -0.002174     -0.005092
      8.98362     -3.84126      9.60574         0.004073      0.003246     -0.000902
      9.15716      7.31529      2.74309        -0.002614     -0.001996     -0.004765
      7.17399      3.65747      9.62476         0.004731      0.009368     -0.001012
     -0.09169      4.07495      4.13626        -0.002345     -0.000253     -0.001392
     -2.07520      0.42292     11.01228        -0.000632     -0.000514      0.002853
     -1.95462     11.56647      4.10638        -0.000506     -0.000225     -0.001671
     -3.87937      7.92433     11.01238        -0.000473     -0.001675     -0.000738
      7.22723      4.06262      4.14469        -0.003081      0.000946     -0.000925
      5.24719      0.41386     11.02072        -0.000648      0.000761     -0.001174
      5.48090     11.57349      4.12501        -0.001994     -0.000092     -0.000412
      3.40100      7.93238     11.02920        -0.001268     -0.000193      0.001802
     -1.79945     -1.97683      5.84146         0.000741     -0.000070     -0.003301
     -3.79763     -5.62023     12.70040        -0.001054      0.001070     -0.001200
     -3.61964      5.54708      5.84172         0.002654      0.002171     -0.001345
     -5.60148      1.89613     12.71931        -0.000637      0.000581     -0.000758
      5.59888     -2.02207      5.87459         0.000591      0.001434      0.003276
      3.51688     -5.63731     12.73463        -0.002616      0.002227      0.004599
      3.70003      5.54749      5.85381         0.000767     -0.000239     -0.001471
      1.72295      1.90022     12.71920        -0.000454     -0.000230     -0.000624
      5.35588      5.83966      1.03748        -0.000472     -0.003610      0.003050
      3.37557      2.17833      7.92448         0.001494     -0.001662     -0.001672
      3.55286     13.34685      1.04560        -0.001993      0.000556      0.000644
      1.56758      9.70967      7.91264         0.000717      0.002472      0.006138
     12.68533      5.84046      1.03315         0.000077      0.001496     -0.000863
     10.70546      2.20732      7.91215         0.001880      0.000970      0.000922
     10.86793     13.36588      1.00958        -0.002256     -0.000689     -0.004852
      8.89147      9.69143      7.92550         0.000885     -0.000267     -0.001889
      3.88666      1.36580      2.28795        -0.006993     -0.002039      0.005382
      1.83521     -2.26285      9.26500        -0.002169     -0.002411      0.001793
      2.10048      8.88285      2.31281         0.001155     -0.001941     -0.002539
      0.10267      5.26421      9.20424         0.001081     -0.002000      0.001206
     11.22377      1.36193      2.31939         0.001045      0.002396     -0.000729
      9.28345     -2.28298      9.20149         0.005937      0.004891      0.000750
      9.41998      8.88235      2.31271        -0.000506     -0.000383     -0.001088
      7.44066      5.22158      9.19146         0.000068     -0.007956      0.002657
     -0.34778      2.50786      4.56556        -0.001509      0.001299      0.002074
     -2.34099     -1.14329     11.44188         0.003086     -0.002260      0.000500
     -2.18748     10.01672      4.56058         0.002252      0.004031      0.002364
     -4.15964      6.36365     11.44658        -0.000398     -0.003096     -0.001588
      6.96570      2.49607      4.57761         0.001394      0.000149     -0.001253
      4.97382     -1.15011     11.45298         0.000052      0.001275      0.000471
      5.18773     10.01430      4.55987        -0.000564     -0.000204     -0.001831
      3.17856      6.37494     11.43795        -0.001794      0.000193     -0.001439
      5.03367      2.33242      0.10927        -0.003218     -0.008608      0.003524
      3.05172     -1.34134      7.11641         0.002915     -0.004957     -0.001378
      3.23483      9.86128      0.11140        -0.001040      0.000512     -0.001812
      1.25149      6.22381      7.00364         0.002985     -0.000192     -0.001219
     12.34598      2.28656      0.09972        -0.000339      0.000642      0.000758
     10.41889     -1.32705      6.99592         0.002351      0.004027      0.000789
     10.56426      9.84507      0.11581         0.000468      0.001042     -0.000628
      8.56985      6.20033      6.98962         0.004144     -0.000352     -0.003609
     -1.48891      1.54674      6.76950        -0.002837      0.000041      0.004796
     -3.48391     -2.12015     13.64028         0.000070     -0.003987     -0.003266
     -3.30506      9.04943      6.76635        -0.000536      0.003997      0.000939
     -5.28881      5.38447     13.63330        -0.001110     -0.001872     -0.002418
      5.82119      1.51047      6.76612         0.001097     -0.001983     -0.000867
      3.84561     -2.12436     13.65872        -0.001976      0.002860      0.002054
      4.02635      9.06409      6.75289         0.001669      0.000202     -0.000799
      2.02953      5.41421     13.63372        -0.002169     -0.002060      0.001342
      4.85481     -1.08496      2.12034        -0.002493     -0.001258      0.000105
      2.87811     -4.67407      8.97323        -0.001380     -0.001777      0.007994
      3.05881      6.44433      2.12160         0.002387     -0.003657      0.003941
      1.08709      2.83915      8.98852        -0.000344     -0.001028      0.002118
     12.18314     -1.07376      2.11507         0.000032     -0.000111      0.000870
     10.19308     -4.74717      9.00871        -0.001326      0.002748     -0.000284
     10.38405      6.43907      2.11794         0.000279      0.001370      0.000161
      8.40442      2.78176      9.01442         0.003574      0.002189      0.000850
     -1.32281      4.94335      4.75659         0.002463      0.005448     -0.002483
     -3.30724      1.28825     11.63592        -0.000045     -0.002305      0.000181
     -3.09720     12.49069      4.77138         0.004304     -0.001654     -0.003414
     -5.10211      8.81302     11.62629        -0.000668     -0.002827      0.002380
      5.99429      4.93005      4.76900         0.000368     -0.000783     -0.001598
      4.02191      1.29547     11.63424         0.000223      0.001388     -0.004121
      4.27939     12.47516      4.75549        -0.001486     -0.003740      0.000433
      2.20724      8.81300     11.65214        -0.004404      0.001079      0.004768
      3.68732     -0.20697      4.29696        -0.003142     -0.002582      0.002540
      1.73508     -3.92550     11.22865        -0.004414     -0.001009      0.005011
      1.91961      7.27910      4.34294        -0.000727      0.000710      0.000341
     -0.06100      3.63294     11.22103        -0.000135      0.000037     -0.001145
     11.04438     -0.25933      4.34225        -0.000408      0.000181      0.000444
      9.03397     -3.90794     11.20765        -0.000374      0.001808     -0.000499
      9.24530      7.27053      4.34120         0.001044      0.000163      0.000313
      7.25122      3.61900     11.22413        -0.001178     -0.000140     -0.001811
     -0.17414      4.11573      2.53687         0.000691     -0.000787     -0.000530
     -2.15712      0.47426      9.41440        -0.000138     -0.000817     -0.000550
     -2.02338     11.62947      2.51818        -0.004853     -0.001547      0.000121
     -3.95948      7.96539      9.41503        -0.000877     -0.000309     -0.001054
      7.13615      4.10731      2.54640         0.003268     -0.000052     -0.000168
      5.16614      0.45077      9.42124        -0.000747     -0.002356     -0.000139
      5.37957     11.62590      2.52884        -0.003604      0.000200      0.000785
      3.40059      8.03669      9.43097         0.000975      0.005213      0.003282
      3.66917      3.88953      1.75783        -0.001544     -0.000355      0.002903
      1.65401      0.26399      8.66871         0.000019     -0.003070     -0.002299
      1.85964     11.39774      1.76285        -0.000846     -0.001615     -0.000695
     -0.13221      7.78108      8.62770         0.002522     -0.000170      0.001274
     11.01554      3.88008      1.74371         0.002499      0.000860      0.000303
      9.06107      0.23739      8.65267         0.000730      0.004024     -0.000252
      9.19815     11.40737      1.74510        -0.000960      0.000983     -0.001316
      7.20200      7.73885      8.64834         0.000018     -0.003188     -0.002696
     -0.12213     -0.00591      5.12667        -0.000081      0.001068     -0.000843
     -2.12118     -3.66117     11.98517         0.003957     -0.001886     -0.000480
     -1.93341      7.50170      5.11942         0.002638      0.004666      0.000906
     -3.90819      3.84410     11.99557         0.000138     -0.002003     -0.000378
      7.20709     -0.02182      5.12557         0.003527      0.001082     -0.001267
      5.20111     -3.67158     12.00919        -0.000162     -0.001106      0.001185
      5.38830      7.49288      5.12574         0.000846      0.000514     -0.000828
      3.40291      3.85245     11.99353        -0.001825      0.000664     -0.003500
      1.31266      4.54387      4.73261         0.001178      0.001422     -0.000958
     -0.66946      0.88829     11.60536         0.000530     -0.000091      0.000535
     -0.49605     11.99607      4.67794         0.002849      0.003155     -0.006136
     -2.47054      8.37420     11.61130        -0.000574     -0.001715     -0.001396
      8.63582      4.52891      4.72915         0.000885      0.000995      0.001130
      6.65735      0.87412     11.60781        -0.000168      0.000113     -0.000168
      6.89306     12.02104      4.71657        -0.002351      0.000389     -0.000209
      4.83899      8.41238     11.59417        -0.002821     -0.000168      0.003834
      2.21022     -0.67629      2.12414        -0.001847     -0.002774     -0.000950
      0.23469     -4.33211      9.03797        -0.001514      0.000433      0.003164
      0.42370      6.85579      2.15549         0.002827     -0.001766     -0.002464
     -1.55434      3.21968      9.03236        -0.001428     -0.001485     -0.000310
      9.54752     -0.66290      2.15251         0.001430      0.000412     -0.000517
      7.56780     -4.28111      9.01159         0.002245      0.006500     -0.002847
      7.74727      6.85081      2.15933         0.000645      0.000413      0.000857
      5.76776      3.19275      9.03023         0.000962     -0.003247     -0.003464
      1.17134      1.76965      6.57722        -0.000230      0.002228     -0.001384
     -0.82445     -1.88790     13.45181         0.001187     -0.001178      0.002764
     -0.64703      9.31069      6.55796         0.000537      0.002395      0.003291
     -2.62973      5.63264     13.45441        -0.000791     -0.001944     -0.000145
      8.48567      1.75652      6.59031         0.001765      0.003405     -0.000185
      6.50472     -1.89015     13.44975         0.000582      0.000454     -0.000885
      6.68497      9.27208      6.58169         0.000291      0.000559     -0.001350
      4.68719      5.64886     13.44203        -0.004730      0.001794     -0.001381
      2.37296      2.11296      0.29179        -0.001669      0.000284      0.003460
      0.39020     -1.53435      7.19768        -0.000274     -0.000314     -0.002144
      0.57566      9.61690      0.30545        -0.000888     -0.001759      0.000333
     -1.40792      5.97704      7.18132         0.002885      0.001034     -0.001016
      9.69768      2.09406      0.31395         0.000111      0.002481      0.000982
      7.77619     -1.54072      7.19678         0.003119      0.001101     -0.000446
      7.90306      9.62615      0.30128         0.001024      0.000902     -0.002966
      5.91122      5.96286      7.19178        -0.001032     -0.001476     -0.002764
      3.85287     -1.58067      5.49191         0.001639     -0.001721      0.001140
 -----------------------------------------------------------------------------------
    total drift:                               -0.016875     -0.080434      0.003657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19307878 eV

  energy  without entropy=    -2095.16486931  energy(sigma->0) =    -2095.17897405

 d Force = 0.7356527E-04[ 0.596E-04, 0.876E-04]  d Energy = 0.7268905E-04 0.876E-06
 d Force = 0.1069436E-01[ 0.106E-01, 0.108E-01]  d Ewald  = 0.1069425E-01 0.116E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9402: real time      2.9517


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.224E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0500
 eigenvalue spectrum of G is  7.4266  0.2268  0.2268  0.3199


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0305
    FEWALD:  cpu time      0.0131: real time      0.0132
    ORTHCH:  cpu time      0.7013: real time      0.7047
    POTLOK:  cpu time      2.9356: real time      2.9484
    EDDIAG:  cpu time     83.0505: real time     83.4914
    CHARGE:  cpu time      0.2598: real time      0.2610
 writing wavefunctions
     LOOP+:  cpu time   1642.7382: real time   1657.4463


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2473
    SETDIJ:  cpu time      2.6915: real time      2.7032
    TRIAL :  cpu time     85.7117: real time     86.2836
    CORREC:  cpu time     86.2777: real time     86.7313
    CHARGE:  cpu time      0.2616: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time    175.2030: real time    176.2434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1366766E-02  (-0.1190333E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9856496 magnetization       3.5726713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.67360742
  -exchange      EXHF   =      4799.98780995
  -V(xc)+E(xc)   XCENC  =      1967.01379281
  PAW double counting   =    318909.99837470  -318032.48671921
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17540488
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19171161 eV

  energy without entropy =    -2095.16350213  energy(sigma->0) =    -2095.17760687
  exchange ACFDT corr.  =        -0.62363003  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2460: real time      0.2473
    SETDIJ:  cpu time      2.6884: real time      2.6998
    TRIAL :  cpu time     85.9219: real time     86.3537
    CORREC:  cpu time     86.6548: real time     87.0891
    CHARGE:  cpu time      0.2579: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.7700: real time    176.6619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197678E-02  (-0.2287841E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857515 magnetization       3.5726730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.63298868
  -exchange      EXHF   =      4799.98618906
  -V(xc)+E(xc)   XCENC  =      1967.01296018
  PAW double counting   =    318908.64450461  -318031.13210122
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21551569
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19290929 eV

  energy without entropy =    -2095.16469981  energy(sigma->0) =    -2095.17880455
  exchange ACFDT corr.  =        -0.62370155  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2466
    SETDIJ:  cpu time      2.6940: real time      2.7046
    TRIAL :  cpu time     85.7157: real time     86.1457
    CORREC:  cpu time     86.1725: real time     86.6135
    CHARGE:  cpu time      0.2586: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.0936: real time    175.9801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290226E-03  (-0.3717543E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857552 magnetization       3.5726703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.65386153
  -exchange      EXHF   =      4799.98744886
  -V(xc)+E(xc)   XCENC  =      1967.01363017
  PAW double counting   =    318908.92172371  -318031.41008808
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19603389
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19313831 eV

  energy without entropy =    -2095.16492883  energy(sigma->0) =    -2095.17903357
  exchange ACFDT corr.  =        -0.62370104  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2462
    SETDIJ:  cpu time      2.6959: real time      2.7072
    TRIAL :  cpu time     85.6540: real time     86.0937
    CORREC:  cpu time     86.2948: real time     86.7354
    CHARGE:  cpu time      0.2621: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    175.1634: real time    176.0598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3700935E-04  (-0.8988044E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857391 magnetization       3.5726797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.65488659
  -exchange      EXHF   =      4799.98749345
  -V(xc)+E(xc)   XCENC  =      1967.01366520
  PAW double counting   =    318909.00178425  -318031.49001171
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19526236
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19317532 eV

  energy without entropy =    -2095.16496584  energy(sigma->0) =    -2095.17907058
  exchange ACFDT corr.  =        -0.62370433  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2474
    SETDIJ:  cpu time      2.6959: real time      2.7075
    TRIAL :  cpu time     85.4476: real time     85.8795
    CORREC:  cpu time     86.1677: real time     86.5990
    CHARGE:  cpu time      0.2606: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    174.8389: real time    175.7183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8903524E-05  (-0.2381307E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857389 magnetization       3.5726865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.65325382
  -exchange      EXHF   =      4799.98734924
  -V(xc)+E(xc)   XCENC  =      1967.01359526
  PAW double counting   =    318908.79741942  -318031.28566167
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19667510
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19318422 eV

  energy without entropy =    -2095.16497474  energy(sigma->0) =    -2095.17907948
  exchange ACFDT corr.  =        -0.62371333  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2453: real time      0.2465
    SETDIJ:  cpu time      2.6898: real time      2.7010
    TRIAL :  cpu time     85.6540: real time     86.0888
    CORREC:  cpu time     86.9524: real time     87.3935
    CHARGE:  cpu time      0.2623: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    175.8052: real time    176.6969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310905E-05  (-0.7982346E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857418 magnetization       3.5726885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.65245801
  -exchange      EXHF   =      4799.98732669
  -V(xc)+E(xc)   XCENC  =      1967.01358234
  PAW double counting   =    318908.60260943  -318031.09093221
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19735722
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19318653 eV

  energy without entropy =    -2095.16497706  energy(sigma->0) =    -2095.17908180
  exchange ACFDT corr.  =        -0.62372017  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2439
    SETDIJ:  cpu time      2.6977: real time      2.7087
    TRIAL :  cpu time     85.5199: real time     85.9667
    CORREC:  cpu time     86.2463: real time     86.6732
    EDDIAG:  cpu time     82.9979: real time     83.4759
    CHARGE:  cpu time      0.3082: real time      0.3100
    --------------------------------------------
      LOOP:  cpu time    258.0235: real time    259.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7584713E-06  (-0.3219197E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857416 magnetization       3.5726890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60546717
  -Hartree energ DENC   =    -27113.65286636
  -exchange      EXHF   =      4799.98744958
  -V(xc)+E(xc)   XCENC  =      1967.01361303
  PAW double counting   =    318908.52906473  -318031.01740214
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19703674
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19318729 eV

  energy without entropy =    -2095.16497781  energy(sigma->0) =    -2095.17908255
  exchange ACFDT corr.  =        -0.62372513  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9066


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2708       2  -5.0986       3  -5.2813       4  -5.1670       5  -5.1299
       6  -5.1741       7  -5.1360       8  -5.2692       9  -5.2534      10  -5.1527
      11  -5.1698      12  -5.0962      13  -5.1933      14  -5.2086      15  -5.1148
      16  -5.2702      17 -70.7246      18 -70.7504      19 -70.6995      20 -70.7316
      21 -71.1994      22 -70.6949      23 -70.7070      24 -70.7337      25 -70.6934
      26 -70.8866      27 -70.7353      28 -70.7031      29 -70.7406      30 -70.7821
      31 -71.0754      32 -81.9819      33 -82.0304      34 -82.0860      35 -82.0961
      36 -82.0053      37 -81.9673      38 -82.0273      39 -82.0198      40 -82.0969
      41 -82.0794      42 -81.9729      43 -81.9517      44 -82.0676      45 -82.1527
      46 -81.9919      47 -81.9817      48 -82.0573      49 -82.1345      50 -81.9674
      51 -81.9915      52 -82.1394      53 -81.9938      54 -81.9557      55 -81.9620
      56 -81.9815      57 -81.9796      58 -82.0879      59 -82.0153      60 -82.0014
      61 -81.9870      62 -82.0452      63 -82.1246      64 -82.0192      65 -81.6575
      66 -81.6301      67 -81.6215      68 -81.6591      69 -81.8190      70 -81.6086
      71 -81.6220      72 -81.6289      73 -81.5793      74 -82.0572      75 -81.6572
      76 -81.6190      77 -81.6246      78 -81.6653      79 -82.2780      80 -63.4564
      81 -63.6235      82 -63.3783      83 -63.3919      84 -63.8169      85 -63.5168
      86 -63.4354      87 -63.3828      88 -63.3964      89 -63.4489      90 -63.4800
      91 -63.5999      92 -63.4222      93 -63.3801      94 -63.4965      95 -63.4273
      96 -64.5090      97 -64.3298      98 -64.2410      99 -64.2369     100 -64.3114
     101 -64.3605     102 -64.2154     103 -64.2348     104 -64.2425     105 -64.2107
     106 -64.5585     107 -64.2732     108 -64.2422     109 -64.2477     110 -64.2950
     111 -64.6582     112 -63.3807     113 -63.8650     114 -63.2992     115 -63.3439
     116 -63.7171     117 -63.3466     118 -63.2929     119 -63.2971     120 -63.3068
     121 -63.3307     122 -63.3758     123 -63.4144     124 -63.3506     125 -63.3083
     126 -63.4856     127 -63.4060     128 -64.3892     129 -64.1991     130 -64.1232
     131 -64.1489     132 -64.1595     133 -64.2381     134 -64.1234     135 -64.1084
     136 -64.1117     137 -64.0836     138 -64.4313     139 -64.1868     140 -64.1297
     141 -64.1171     142 -64.2085     143 -64.5645     144 -64.2949     145 -63.1036
     146 -63.1166     147 -63.0822     148 -63.1145     149 -63.4466     150 -63.0628
     151 -63.0946     152 -63.1043     153 -63.0475     154 -63.4011     155 -63.1056
     156 -63.0792     157 -63.1017     158 -63.1296     159 -64.0937     160 -64.1835
     161 -64.2620     162 -64.1780     163 -64.1769     164 -64.2220     165 -64.1464
     166 -64.1373     167 -64.1524     168 -64.2013     169 -64.1711     170 -64.1637
     171 -64.1292     172 -64.2162     173 -64.2185     174 -64.1580     175 -64.1994
     176 -63.1004     177 -63.0380     178 -64.3565     179 -63.1252     180 -63.0612
     181 -63.0761     182 -63.1181     183 -64.5847     184 -63.3961     185 -63.1058
     186 -63.0890     187 -63.0593     188 -63.1175     189 -63.3475     190 -63.0521
     191 -63.0997     192 -64.2410     193 -64.2134     194 -64.3062     195 -64.2935
     196 -64.2195     197 -64.2151     198 -64.2630     199 -64.3065     200 -64.3005
     201 -64.3765     202 -64.1932     203 -64.2015     204 -64.3716     205 -64.2803
     206 -64.1936     207 -64.2098     208 -42.7006



 E-fermi :  -1.2458     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2281463009

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8147      1.00000
      2     -23.7512      1.00000
      3     -23.7173      1.00000
      4     -23.6961      1.00000
      5     -23.5929      1.00000
      6     -23.5839      1.00000
      7     -23.5553      1.00000
      8     -23.5504      1.00000
      9     -23.4652      1.00000
     10     -23.3748      1.00000
     11     -23.3374      1.00000
     12     -23.2871      1.00000
     13     -23.2713      1.00000
     14     -23.2544      1.00000
     15     -23.2463      1.00000
     16     -23.2252      1.00000
     17     -23.0492      1.00000
     18     -23.0285      1.00000
     19     -23.0123      1.00000
     20     -22.9969      1.00000
     21     -22.9896      1.00000
     22     -22.9835      1.00000
     23     -22.9624      1.00000
     24     -22.9579      1.00000
     25     -22.9518      1.00000
     26     -22.9456      1.00000
     27     -22.9305      1.00000
     28     -22.9265      1.00000
     29     -22.7011      1.00000
     30     -22.6199      1.00000
     31     -22.5770      1.00000
     32     -22.5488      1.00000
     33     -22.4484      1.00000
     34     -22.3990      1.00000
     35     -22.3682      1.00000
     36     -22.3446      1.00000
     37     -22.3390      1.00000
     38     -22.3367      1.00000
     39     -22.3158      1.00000
     40     -22.3101      1.00000
     41     -22.2980      1.00000
     42     -22.2892      1.00000
     43     -22.2750      1.00000
     44     -22.2609      1.00000
     45     -22.1374      1.00000
     46     -21.9734      1.00000
     47     -21.9378      1.00000
     48     -21.9061      1.00000
     49     -21.8619      1.00000
     50     -21.8558      1.00000
     51     -21.8535      1.00000
     52     -21.8290      1.00000
     53     -21.8208      1.00000
     54     -21.8178      1.00000
     55     -21.8154      1.00000
     56     -21.8137      1.00000
     57     -21.8067      1.00000
     58     -21.8001      1.00000
     59     -21.7972      1.00000
     60     -21.7901      1.00000
     61     -21.7861      1.00000
     62     -21.7782      1.00000
     63     -21.7610      1.00000
     64     -21.7543      1.00000
     65     -21.7491      1.00000
     66     -21.7438      1.00000
     67     -21.7378      1.00000
     68     -21.5980      1.00000
     69     -21.5804      1.00000
     70     -21.5170      1.00000
     71     -21.4937      1.00000
     72     -21.4790      1.00000
     73     -21.4475      1.00000
     74     -21.4346      1.00000
     75     -21.4119      1.00000
     76     -21.4012      1.00000
     77     -21.3832      1.00000
     78     -21.3719      1.00000
     79     -21.3640      1.00000
     80     -21.3558      1.00000
     81     -21.3241      1.00000
     82     -21.3166      1.00000
     83     -21.2881      1.00000
     84     -21.2856      1.00000
     85     -21.2779      1.00000
     86     -21.2650      1.00000
     87     -21.2337      1.00000
     88     -21.1532      1.00000
     89     -21.1434      1.00000
     90     -21.0874      1.00000
     91     -21.0801      1.00000
     92     -21.0697      1.00000
     93     -21.0478      1.00000
     94     -21.0459      1.00000
     95     -21.0290      1.00000
     96     -21.0112      1.00000
     97     -21.0007      1.00000
     98     -20.9870      1.00000
     99     -20.9818      1.00000
    100     -20.9746      1.00000
    101     -20.9706      1.00000
    102     -20.9614      1.00000
    103     -20.9540      1.00000
    104     -20.9527      1.00000
    105     -20.9317      1.00000
    106     -20.9154      1.00000
    107     -20.9137      1.00000
    108     -20.9054      1.00000
    109     -20.8957      1.00000
    110     -20.8857      1.00000
    111     -20.8795      1.00000
    112     -20.8763      1.00000
    113     -20.8720      1.00000
    114     -20.8704      1.00000
    115     -20.8343      1.00000
    116     -20.8220      1.00000
    117     -20.7330      1.00000
    118     -20.7269      1.00000
    119     -20.6963      1.00000
    120     -20.6852      1.00000
    121     -20.6553      1.00000
    122     -20.6495      1.00000
    123     -20.5447      1.00000
    124     -20.5420      1.00000
    125     -20.5217      1.00000
    126     -20.5140      1.00000
    127     -20.4832      1.00000
    128     -20.4755      1.00000
    129     -13.5586      1.00000
    130     -13.5530      1.00000
    131     -13.5481      1.00000
    132     -13.5413      1.00000
    133     -13.5316      1.00000
    134     -13.5302      1.00000
    135     -13.5227      1.00000
    136     -13.5164      1.00000
    137     -13.5123      1.00000
    138     -13.5000      1.00000
    139     -13.4976      1.00000
    140     -13.4908      1.00000
    141     -13.4852      1.00000
    142     -13.4825      1.00000
    143     -13.4763      1.00000
    144     -13.4750      1.00000
    145     -13.4629      1.00000
    146     -13.4573      1.00000
    147     -13.4550      1.00000
    148     -13.4535      1.00000
    149     -13.4484      1.00000
    150     -13.4479      1.00000
    151     -13.4350      1.00000
    152     -13.4290      1.00000
    153     -13.4248      1.00000
    154     -13.4242      1.00000
    155     -13.4184      1.00000
    156     -13.4166      1.00000
    157     -13.4082      1.00000
    158     -13.4073      1.00000
    159     -13.3947      1.00000
    160     -13.3944      1.00000
    161     -13.3901      1.00000
    162     -13.3851      1.00000
    163     -13.3847      1.00000
    164     -13.3798      1.00000
    165     -13.3758      1.00000
    166     -13.3733      1.00000
    167     -13.3711      1.00000
    168     -13.3708      1.00000
    169     -13.3557      1.00000
    170     -13.3532      1.00000
    171     -13.3500      1.00000
    172     -13.3369      1.00000
    173     -13.3342      1.00000
    174     -13.3206      1.00000
    175     -13.3046      1.00000
    176     -13.3003      1.00000
    177     -11.5754      1.00000
    178     -11.4690      1.00000
    179     -11.3958      1.00000
    180     -11.3697      1.00000
    181     -10.9635      1.00000
    182     -10.9544      1.00000
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 Fermi energy:        -1.2458452359

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7803      1.00000
      2     -23.7478      1.00000
      3     -23.7188      1.00000
      4     -23.6906      1.00000
      5     -23.5866      1.00000
      6     -23.5822      1.00000
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    594       8.8678      0.00000
    595       8.8830      0.00000
    596       8.9865      0.00000
    597       9.0102      0.00000
    598       9.0824      0.00000
    599       9.1170      0.00000
    600       9.1258      0.00000
    601       9.1721      0.00000
    602       9.2044      0.00000
    603       9.2372      0.00000
    604       9.2473      0.00000
    605       9.2692      0.00000
    606       9.2721      0.00000
    607       9.2893      0.00000
    608       9.2958      0.00000
    609       9.3322      0.00000
    610       9.3640      0.00000
    611       9.3738      0.00000
    612       9.4002      0.00000
    613       9.4108      0.00000
    614       9.4170      0.00000
    615       9.4178      0.00000
    616       9.4382      0.00000
    617       9.4745      0.00000
    618       9.5001      0.00000
    619       9.5065      0.00000
    620       9.5445      0.00000
    621       9.5848      0.00000
    622       9.6042      0.00000
    623       9.6199      0.00000
    624       9.6407      0.00000
    625       9.6645      0.00000
    626       9.6837      0.00000
    627       9.7018      0.00000
    628       9.7298      0.00000
    629       9.7413      0.00000
    630       9.7597      0.00000
    631       9.7786      0.00000
    632       9.7867      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8160      0.00000
    636       9.8226      0.00000
    637       9.8365      0.00000
    638       9.8532      0.00000
    639       9.8714      0.00000
    640       9.8967      0.00000
    641       9.9324      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9824      0.00000
    645       9.9938      0.00000
    646      10.0654      0.00000
    647      10.0951      0.00000
    648      10.1044      0.00000
    649      10.1298      0.00000
    650      10.1336      0.00000
    651      10.1831      0.00000
    652      10.2011      0.00000
    653      10.2169      0.00000
    654      10.2399      0.00000
    655      10.2635      0.00000
    656      10.2666      0.00000
    657      10.3188      0.00000
    658      10.3239      0.00000
    659      10.3311      0.00000
    660      10.3381      0.00000
    661      10.3632      0.00000
    662      10.3656      0.00000
    663      10.3878      0.00000
    664      10.3981      0.00000
    665      10.4220      0.00000
    666      10.4328      0.00000
    667      10.5057      0.00000
    668      10.5241      0.00000
    669      10.5405      0.00000
    670      10.5600      0.00000
    671      10.5648      0.00000
    672      10.5705      0.00000
    673      10.5767      0.00000
    674      10.5989      0.00000
    675      10.6138      0.00000
    676      10.6179      0.00000
    677      10.6560      0.00000
    678      10.6765      0.00000
    679      10.6878      0.00000
    680      10.7038      0.00000
    681      10.7131      0.00000
    682      10.7191      0.00000
    683      10.7566      0.00000
    684      10.7691      0.00000
    685      10.8144      0.00000
    686      10.8719      0.00000
    687      10.8950      0.00000
    688      10.8957      0.00000
    689      10.9189      0.00000
    690      10.9430      0.00000
    691      10.9477      0.00000
    692      10.9636      0.00000
    693      10.9706      0.00000
    694      11.0067      0.00000
    695      11.0176      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0524      0.00000
    699      11.1303      0.00000
    700      11.1791      0.00000
    701      11.1822      0.00000
    702      11.1992      0.00000
    703      11.2147      0.00000
    704      11.2258      0.00000
    705      11.2399      0.00000
    706      11.2739      0.00000
    707      11.2763      0.00000
    708      11.3137      0.00000
    709      11.3515      0.00000
    710      11.3832      0.00000
    711      11.4062      0.00000
    712      11.4178      0.00000
    713      11.4291      0.00000
    714      11.4302      0.00000
    715      11.4742      0.00000
    716      11.4881      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5403      0.00000
    721      11.5537      0.00000
    722      11.6019      0.00000
    723      11.6073      0.00000
    724      11.6356      0.00000
    725      11.6526      0.00000
    726      11.6585      0.00000
    727      11.6787      0.00000
    728      11.6945      0.00000
    729      11.7547      0.00000
    730      11.7573      0.00000
    731      11.8078      0.00000
    732      11.8198      0.00000
    733      11.8445      0.00000
    734      11.8568      0.00000
    735      11.8599      0.00000
    736      11.8618      0.00000
    737      11.8713      0.00000
    738      11.8775      0.00000
    739      11.9174      0.00000
    740      11.9317      0.00000
    741      11.9419      0.00000
    742      11.9577      0.00000
    743      11.9661      0.00000
    744      11.9728      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0209      0.00000
    748      12.0272      0.00000
    749      12.0375      0.00000
    750      12.0429      0.00000
    751      12.0627      0.00000
    752      12.0836      0.00000
    753      12.0933      0.00000
    754      12.0983      0.00000
    755      12.1297      0.00000
    756      12.1397      0.00000
    757      12.1570      0.00000
    758      12.1633      0.00000
    759      12.1737      0.00000
    760      12.2105      0.00000
    761      12.2215      0.00000
    762      12.2253      0.00000
    763      12.2363      0.00000
    764      12.2413      0.00000
    765      12.2682      0.00000
    766      12.2758      0.00000
    767      12.3028      0.00000
    768      12.3582      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.051  -0.147  -0.769  -0.057   0.135  -0.031   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.051   2.581  -0.011  -0.057  -0.605   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.064  -0.122   0.035   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.013   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.031  -0.072   0.043   0.035   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.013   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.749   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.3891: real time    158.4129
    FORNL :  cpu time      0.6525: real time      0.6556
    STRESS:  cpu time      2.0910: real time      2.1087
    FORCOR:  cpu time      0.2125: real time      0.2135
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.00579-13341.94467-14526.31670   331.49063  -222.76422   894.96867
  Hartree  8697.46398  9745.08745  8671.10193   208.05926  -170.18051   710.77616
  E(xc)   -3261.09666 -3257.02298 -3259.95913    -0.99699    -0.05688     0.28610
  Local  -10022.85038-12223.18506 -9964.61573  -534.82160   397.55838 -1602.11973
  n-local  -530.33177  -581.85184  -550.31764    13.06245     0.04273    -3.29379
  augment   651.95935   657.59238   653.55455    -3.82055     0.21629    -0.83763
  Kinetic 19621.62236 19629.96340 19621.13439   -10.55602     7.45671    -1.50140
  Fock    -3082.95722 -3078.53274 -3082.25714     0.35014    -1.31809     0.93895
  -------------------------------------------------------------------------------------
  Total     -48.97576   -52.67370   -40.45509     2.76732    10.95441    -0.78267
  in kB     -25.89058   -27.84546   -21.38621     1.46292     5.79095    -0.41375
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.943E+01 0.309E+02   -.389E+01 0.974E+01 -.304E+02   0.281E+00 -.221E+00 -.434E+00
   0.211E+01 -.586E+01 0.206E+02   -.246E+01 0.561E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.875E+00 0.713E+01 0.277E+02   -.823E+00 -.791E+01 -.273E+02   -.291E-01 0.573E+00 -.279E+00
   -.379E+01 -.113E+02 0.313E+02   0.331E+01 0.109E+02 -.308E+02   0.343E+00 0.329E+00 -.399E+00
   0.415E+01 -.698E+01 0.317E+02   -.443E+01 0.676E+01 -.311E+02   0.207E+00 0.165E+00 -.456E+00
   0.549E+01 0.394E+01 0.234E+02   -.579E+01 -.388E+01 -.229E+02   0.222E+00 -.324E-01 -.390E+00
   0.986E+00 -.598E+01 0.289E+02   -.149E+01 0.559E+01 -.283E+02   0.364E+00 0.286E+00 -.389E+00
   0.188E+02 -.173E+02 0.266E+02   -.187E+02 0.165E+02 -.261E+02   -.109E+00 0.580E+00 -.347E+00
   0.204E+00 0.178E+01 -.187E+02   0.365E-01 -.146E+01 0.184E+02   -.179E+00 -.236E+00 0.255E+00
   -.103E+01 0.891E+01 -.273E+02   0.130E+01 -.860E+01 0.269E+02   -.193E+00 -.233E+00 0.337E+00
   -.280E+01 0.659E+01 -.286E+02   0.309E+01 -.654E+01 0.279E+02   -.220E+00 -.359E-01 0.509E+00
   -.367E+01 0.458E+01 -.258E+02   0.399E+01 -.433E+01 0.252E+02   -.234E+00 -.183E+00 0.408E+00
   -.673E+01 0.273E+01 -.224E+02   0.711E+01 -.237E+01 0.219E+02   -.277E+00 -.261E+00 0.345E+00
   -.149E+02 0.157E+02 -.478E+02   0.151E+02 -.153E+02 0.474E+02   -.166E+00 -.329E+00 0.269E+00
   -.421E+01 0.730E+01 -.265E+02   0.456E+01 -.705E+01 0.260E+02   -.253E+00 -.189E+00 0.412E+00
   -.270E+01 -.125E+02 -.335E+02   0.310E+01 0.122E+02 0.328E+02   -.292E+00 0.227E+00 0.519E+00
   -.134E+02 -.493E+01 -.564E+01   0.126E+02 0.457E+01 0.479E+01   0.875E+00 0.392E+00 0.887E+00
   -.111E+02 -.790E+01 -.697E+01   0.104E+02 0.721E+01 0.612E+01   0.772E+00 0.752E+00 0.884E+00
   -.123E+02 -.715E+01 -.601E+01   0.115E+02 0.642E+01 0.523E+01   0.798E+00 0.799E+00 0.809E+00
   -.113E+02 -.744E+01 -.459E+01   0.108E+02 0.681E+01 0.391E+01   0.546E+00 0.677E+00 0.706E+00
   -.119E+02 -.570E+01 -.626E+01   0.118E+02 0.615E+01 0.598E+01   0.400E-01 -.442E+00 0.283E+00
   -.122E+02 -.616E+01 -.521E+01   0.115E+02 0.553E+01 0.442E+01   0.789E+00 0.689E+00 0.828E+00
   -.113E+02 -.679E+01 -.577E+01   0.105E+02 0.615E+01 0.507E+01   0.807E+00 0.696E+00 0.729E+00
   0.128E+02 0.821E+01 0.653E+01   -.120E+02 -.755E+01 -.571E+01   -.795E+00 -.721E+00 -.848E+00
   0.128E+02 0.547E+01 0.559E+01   -.120E+02 -.486E+01 -.481E+01   -.803E+00 -.667E+00 -.803E+00
   0.147E+02 0.725E+01 0.903E+01   -.141E+02 -.655E+01 -.869E+01   -.561E+00 -.766E+00 -.349E+00
   0.130E+02 0.866E+01 0.572E+01   -.123E+02 -.798E+01 -.484E+01   -.781E+00 -.734E+00 -.908E+00
   0.115E+02 0.701E+01 0.500E+01   -.107E+02 -.632E+01 -.426E+01   -.850E+00 -.751E+00 -.768E+00
   0.965E+01 0.245E+01 0.278E+01   -.888E+01 -.182E+01 -.195E+01   -.813E+00 -.680E+00 -.858E+00
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   -.103E+03 0.384E+02 -.579E+01   0.123E+03 -.448E+02 0.930E+01   -.161E+02 0.522E+01 -.283E+01
   -.106E+03 0.408E+02 -.891E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.282E+01
   -.674E+02 0.126E+03 0.440E+02   0.883E+02 -.134E+03 -.414E+02   -.170E+02 0.622E+01 -.219E+01
   -.109E+03 0.419E+02 -.513E+01   0.129E+03 -.488E+02 0.870E+01   -.162E+02 0.561E+01 -.289E+01
   -.109E+03 0.413E+02 -.432E+01   0.129E+03 -.478E+02 0.772E+01   -.163E+02 0.527E+01 -.274E+01
   -.107E+03 0.425E+02 -.903E+01   0.127E+03 -.491E+02 0.125E+02   -.163E+02 0.536E+01 -.276E+01
   -.111E+03 0.444E+02 -.468E+01   0.131E+03 -.512E+02 0.812E+01   -.167E+02 0.559E+01 -.277E+01
   -.109E+03 0.446E+02 -.630E+01   0.129E+03 -.506E+02 0.954E+01   -.162E+02 0.481E+01 -.260E+01
   0.116E+03 -.469E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.472E+01 0.246E+01
   0.109E+03 -.356E+02 0.455E+01   -.129E+03 0.418E+02 -.817E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.394E+02 0.716E+01   -.128E+03 0.461E+02 -.105E+02   0.163E+02 -.539E+01 0.267E+01
   0.107E+03 -.431E+02 0.607E+01   -.128E+03 0.494E+02 -.961E+01   0.163E+02 -.517E+01 0.285E+01
   0.105E+03 -.446E+02 0.936E+01   -.125E+03 0.513E+02 -.129E+02   0.163E+02 -.547E+01 0.283E+01
   0.105E+03 -.391E+02 0.108E+01   -.125E+03 0.465E+02 -.430E+01   0.161E+02 -.598E+01 0.260E+01
   0.106E+03 -.412E+02 0.598E+01   -.127E+03 0.477E+02 -.932E+01   0.163E+02 -.535E+01 0.269E+01
   0.104E+03 -.464E+02 0.435E+01   -.124E+03 0.530E+02 -.791E+01   0.161E+02 -.535E+01 0.286E+01
   -.681E+02 -.564E+02 0.744E+02   0.822E+02 0.625E+02 -.881E+02   -.114E+02 -.500E+01 0.111E+02
   -.722E+02 -.474E+02 0.732E+02   0.860E+02 0.538E+02 -.866E+02   -.112E+02 -.516E+01 0.109E+02
   -.729E+02 -.358E+02 0.721E+02   0.869E+02 0.430E+02 -.859E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.778E+02   0.872E+02 0.555E+02 -.912E+02   -.109E+02 -.569E+01 0.109E+02
   -.763E+02 -.523E+02 0.739E+02   0.900E+02 0.587E+02 -.870E+02   -.111E+02 -.517E+01 0.106E+02
   -.759E+02 -.452E+02 0.740E+02   0.899E+02 0.516E+02 -.877E+02   -.113E+02 -.522E+01 0.111E+02
   -.733E+02 -.447E+02 0.717E+02   0.872E+02 0.514E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.514E+02 0.779E+02   0.881E+02 0.587E+02 -.912E+02   -.114E+02 -.591E+01 0.108E+02
   0.782E+02 0.456E+02 -.725E+02   -.924E+02 -.523E+02 0.861E+02   0.115E+02 0.542E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.731E+02   -.875E+02 -.577E+02 0.866E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.559E+02 0.874E+02   0.112E+02 0.552E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.532E+02 0.886E+02   0.110E+02 0.564E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.541E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.743E+02 0.454E+02 -.773E+02   -.882E+02 -.520E+02 0.909E+02   0.112E+02 0.532E+01 -.110E+02
   -.307E+02 -.205E+02 -.153E+02   0.310E+02 0.198E+02 0.159E+02   -.116E+00 0.701E+00 -.332E+00
 -----------------------------------------------------------------------------------------------
   0.119E+00 -.182E+01 0.151E+01   0.551E-12 -.895E-12 0.208E-12   0.383E+00 0.110E+01 -.104E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60193      2.72836      4.97421         0.002323      0.012120     -0.007343
      1.60827     -1.00074     11.88543        -0.002227     -0.000891      0.002173
      1.86111     10.11085      4.95455         0.010357     -0.004782      0.000989
     -0.22787      6.48318     11.87421        -0.010248     -0.005419      0.000320
     10.92765      2.64909      4.98998         0.000937      0.000003      0.001154
      8.95180     -0.96104     11.85021         0.002855      0.008509     -0.005293
      9.09788     10.12710      4.99123        -0.007235     -0.004560      0.001447
      7.20901      6.46074     11.84202         0.013472     -0.006688      0.002519
     -0.06733      1.22680      1.92185        -0.002565     -0.003880      0.005404
     -2.03756     -2.43370      8.79697         0.000391      0.001038     -0.000219
     -1.86922      8.70465      1.87744         0.000417     -0.002093      0.001357
     -3.84726      5.08522      8.77634         0.002003     -0.000203     -0.003693
      7.27376      1.22770      1.92016         0.002247      0.000443      0.001341
      5.29628     -2.40709      8.82113         0.000967      0.000565      0.003794
      5.47005      8.73349      1.89102         0.000756     -0.000427     -0.001586
      3.48348      5.01956      8.76761         0.002107     -0.009448      0.003157
      1.85111     -5.25421     12.34390        -0.002705     -0.001400      0.003300
      2.03426      5.95047      5.47040         0.000077      0.000562     -0.000224
      0.05589      2.29419     12.33834         0.000609      0.000282     -0.000803
     11.18736     -1.59399      5.45754         0.000385     -0.000146     -0.000870
      9.20387     -5.19844     12.34798        -0.000806      0.001792     -0.000738
      9.36291      5.93589      5.46126         0.000954      0.000639      0.000872
      7.38015      2.28278     12.34177        -0.000956      0.000758     -0.000741
     -0.29709      5.45056      1.41667         0.000688     -0.001617     -0.002477
     -2.27906      1.81225      8.29929         0.000910     -0.000630      0.000548
     -2.12699     12.95686      1.38650        -0.003435     -0.003282     -0.001458
     -4.09180      9.30136      8.30031        -0.000843      0.001256      0.000740
      7.02088      5.44425      1.42771         0.000297     -0.000227      0.000261
      5.04360      1.78354      8.30147         0.001781     -0.000301     -0.000458
      5.22485     12.96475      1.41860        -0.001376      0.000276     -0.000630
      3.23996      9.36211      8.26774         0.002245      0.001276      0.002959
      3.82966      5.40011      1.17261        -0.000120     -0.001071      0.002360
      1.84206      1.76384      8.06139         0.000787     -0.000798     -0.001293
      2.02945     12.89953      1.17078        -0.003476     -0.000660      0.000237
      0.03147      9.28755      8.04108         0.000536      0.001632      0.004023
     11.15961      5.39692      1.16917         0.000721      0.000870     -0.000435
      9.18598      1.74801      8.06216         0.002067      0.003401     -0.000736
      9.34448     12.91593      1.16224        -0.001274     -0.000366     -0.002683
      7.36823      9.24451      8.05972         0.000507     -0.001747      0.000769
     -0.28741     -1.50759      5.71779        -0.000614      0.001760      0.002545
     -2.26875     -5.17027     12.56623        -0.000348     -0.001675      0.001662
     -2.09442      5.99031      5.70375         0.000318      0.003463     -0.001454
     -4.07453      2.33671     12.58283        -0.002101     -0.002257     -0.000236
      7.11615     -1.53043      5.71509         0.000465      0.002132      0.001614
      5.03084     -5.17057     12.60350        -0.003888      0.001478      0.002440
      5.22879      5.98503      5.71250        -0.003113     -0.002371      0.001243
      3.24876      2.34023     12.58170         0.001202     -0.000137     -0.003381
      3.77061      2.42868      1.05808         0.002659     -0.003259      0.003265
      1.74539     -1.22361      8.02998        -0.004311     -0.000096     -0.000371
      1.97537      9.92487      1.07318        -0.001016     -0.001157     -0.001275
     -0.01663      6.29905      7.95657         0.001601      0.000340     -0.000093
     11.09625      2.40115      1.08231         0.000867      0.001826     -0.000691
      9.17101     -1.23023      7.96655         0.003526      0.000161     -0.000136
      9.30238      9.92705      1.07403         0.002164      0.002423     -0.001927
      7.31470      6.26829      7.95567         0.002365      0.002272      0.002402
     -0.23097      1.47008      5.80859        -0.004245      0.000320      0.004126
     -2.22302     -2.18916     12.67809        -0.000501     -0.001939     -0.000162
     -2.04880      8.96882      5.80540         0.004475      0.003150      0.002878
     -4.02369      5.31372     12.67729        -0.003023     -0.000551      0.000611
      7.09088      1.45133      5.81489         0.003313     -0.000613     -0.002281
      5.09881     -2.19310     12.69117        -0.000211      0.001474      0.000307
      5.29462      8.96885      5.79827         0.009260      0.000777     -0.006716
      3.29123      5.31738     12.68227         0.000164     -0.002198     -0.003449
      3.61999     -0.19621      2.67215        -0.006467     -0.004409      0.001085
      1.63153     -3.85303      9.63704        -0.003726     -0.000905      0.003675
      1.83289      7.31792      2.74321        -0.003599      0.000459     -0.000247
     -0.15114      3.69227      9.62337         0.001946      0.000417     -0.000768
     10.95629     -0.20591      2.74586         0.002535      0.001335      0.001664
      8.98371     -3.84113      9.60571         0.003731      0.004204     -0.000366
      9.15710      7.31522      2.74299         0.006820      0.005508      0.006335
      7.17405      3.65754      9.62473         0.003634      0.005045     -0.001144
     -0.09173      4.07496      4.13621         0.002053      0.003526      0.000294
     -2.07519      0.42287     11.01233        -0.000446      0.000238     -0.000311
     -1.95459     11.56651      4.10637        -0.000076      0.000532     -0.004208
     -3.87940      7.92429     11.01235        -0.000134     -0.002847     -0.000509
      7.22719      4.06264      4.14467         0.006150      0.000165      0.000918
      5.24718      0.41385     11.02067         0.000153      0.002556     -0.000938
      5.48083     11.57348      4.12500        -0.001339     -0.000952      0.000833
      3.40089      7.93242     11.02929         0.000809     -0.002817      0.000700
     -1.79943     -1.97683      5.84136        -0.000451     -0.000179     -0.003438
     -3.79769     -5.62020     12.70036        -0.000090      0.000891     -0.001271
     -3.61957      5.54713      5.84168         0.003618      0.002613     -0.001337
     -5.60152      1.89613     12.71927         0.000504      0.000490     -0.000816
      5.59891     -2.02202      5.87470         0.000723      0.001513      0.003244
      3.51678     -5.63722     12.73480        -0.002038      0.002220      0.004259
      3.70006      5.54748      5.85376         0.000651     -0.000513     -0.001491
      1.72296      1.90022     12.71917        -0.001357     -0.000413     -0.000666
      5.35586      5.83955      1.03758         0.000224     -0.003664      0.003255
      3.37561      2.17830      7.92443         0.000996     -0.001592     -0.001697
      3.55279     13.34686      1.04562        -0.000888      0.000617      0.000683
      1.56762      9.70975      7.91284         0.000225      0.002807      0.006227
     12.68535      5.84052      1.03315         0.001302      0.001704     -0.001143
     10.70553      2.20735      7.91215         0.001359      0.000946      0.000516
     10.86786     13.36586      1.00941        -0.002748     -0.000519     -0.004971
      8.89148      9.69142      7.92545         0.000196     -0.000580     -0.001475
      3.88642      1.36572      2.28813        -0.005315     -0.001466      0.002927
      1.83513     -2.26292      9.26504        -0.002217      0.000279      0.000227
      2.10052      8.88280      2.31272         0.001285     -0.002763     -0.002126
      0.10270      5.26421      9.20427         0.000115     -0.001650     -0.001495
     11.22378      1.36198      2.31938        -0.000739     -0.001015      0.001024
      9.28364     -2.28283      9.20152         0.005697      0.004344      0.000429
      9.41997      8.88236      2.31265        -0.001234     -0.002079     -0.001054
      7.44065      5.22150      9.19147         0.000154      0.000103     -0.001082
     -0.34783      2.50793      4.56560        -0.001708      0.001283      0.000949
     -2.34089     -1.14334     11.44188         0.002655     -0.002244      0.000235
     -2.18741     10.01685      4.56066         0.002103      0.002241      0.002871
     -4.15966      6.36355     11.44652         0.001378     -0.002462     -0.002116
      6.96575      2.49607      4.57756         0.001931      0.000917      0.000232
      4.97381     -1.15006     11.45298        -0.001439     -0.000972      0.000242
      5.18770     10.01428      4.55982        -0.000909     -0.002367      0.000556
      3.17850      6.37492     11.43792        -0.002574      0.001836     -0.002486
      5.03354      2.33214      0.10938        -0.005928     -0.008469      0.005660
      3.05177     -1.34152      7.11639        -0.000124     -0.004735      0.001554
      3.23479      9.86129      0.11134        -0.000699      0.000496     -0.002290
      1.25157      6.22382      7.00365         0.001740     -0.000290     -0.000125
     12.34599      2.28658      0.09972        -0.002461     -0.000128      0.000589
     10.41898     -1.32692      6.99593         0.003058      0.002507     -0.000874
     10.56428      9.84511      0.11578        -0.000691      0.001123      0.000109
      8.56988      6.20032      6.98958         0.001092      0.000130     -0.000624
     -1.48894      1.54675      6.76956         0.003248     -0.000162     -0.002668
     -3.48393     -2.12028     13.64019        -0.002518     -0.003629     -0.001233
     -3.30505      9.04957      6.76639        -0.000997      0.003966      0.001153
     -5.28888      5.38442     13.63325         0.000420     -0.002126     -0.003948
      5.82124      1.51040      6.76608         0.001422     -0.001891     -0.001274
      3.84559     -2.12429     13.65874         0.001240      0.001666     -0.000635
      4.02639      9.06409      6.75286        -0.003992      0.000806      0.004358
      2.02952      5.41415     13.63372        -0.004670     -0.001920      0.002824
      4.85471     -1.08499      2.12035        -0.002294     -0.001779     -0.000084
      2.87805     -4.67412      8.97349        -0.002547     -0.002412      0.007172
      3.05888      6.44422      2.12173         0.001007     -0.002349      0.005301
      1.08712      2.83909      8.98857         0.000716     -0.001757      0.001150
     12.18315     -1.07378      2.11509        -0.000023      0.001996      0.000200
     10.19312     -4.74711      9.00870        -0.000773      0.001859     -0.000856
     10.38406      6.43907      2.11793         0.000653      0.000647     -0.000749
      8.40453      2.78184      9.01445         0.004444      0.000247     -0.002232
     -1.32273      4.94353      4.75651         0.002652      0.005081     -0.002832
     -3.30726      1.28818     11.63594        -0.000079     -0.002741      0.000318
     -3.09711     12.49069      4.77132         0.001376      0.001839     -0.000635
     -5.10212      8.81291     11.62636        -0.001299     -0.002654      0.002815
      5.99429      4.93003      4.76895        -0.001165      0.000041     -0.001027
      4.02191      1.29552     11.63410        -0.000410      0.001812     -0.003653
      4.27933     12.47506      4.75552        -0.002639     -0.002830      0.000868
      2.20714      8.81299     11.65227        -0.005609      0.002187      0.003808
      3.68721     -0.20705      4.29702        -0.003390     -0.002658      0.002677
      1.73492     -3.92552     11.22879        -0.004665     -0.000877      0.005616
      1.91959      7.27913      4.34294        -0.000699      0.000567      0.000713
     -0.06100      3.63294     11.22101         0.000052     -0.000045     -0.000785
     11.04436     -0.25932      4.34224        -0.000804      0.000543     -0.001505
      9.03399     -3.90788     11.20763        -0.000371      0.001732     -0.000748
      9.24534      7.27053      4.34122        -0.000481      0.001761     -0.005105
      7.25120      3.61901     11.22410         0.000116      0.000583     -0.000469
     -0.17415      4.11572      2.53685         0.000567     -0.001111     -0.001439
     -2.15712      0.47423      9.41436        -0.001925      0.000293      0.004959
     -2.02354     11.62941      2.51816        -0.004720     -0.001367     -0.000572
     -3.95952      7.96538      9.41499        -0.001088     -0.000461     -0.000485
      7.13626      4.10731      2.54639         0.000464      0.001830     -0.000807
      5.16614      0.45072      9.42121         0.000285     -0.000276     -0.001716
      5.37944     11.62592      2.52887        -0.003699      0.000543     -0.000695
      3.40062      8.03686      9.43107         0.001033      0.005611      0.003370
      3.66912      3.88947      1.75792        -0.001824     -0.002566      0.003674
      1.65401      0.26395      8.66862         0.000197     -0.001886     -0.002539
      1.85961     11.39769      1.76282        -0.000862     -0.001218     -0.000705
     -0.13213      7.78108      8.62773         0.002457     -0.000237      0.001510
     11.01562      3.88012      1.74372         0.002593      0.000600     -0.000020
      9.06110      0.23751      8.65266         0.000631      0.002225     -0.000608
      9.19812     11.40740      1.74506        -0.001440      0.000583     -0.002163
      7.20199      7.73877      8.64829        -0.000429      0.001500     -0.001545
     -0.12212     -0.00589      5.12665         0.000189      0.001629     -0.001810
     -2.12105     -3.66123     11.98516         0.003527     -0.002390     -0.000254
     -1.93332      7.50185      5.11946         0.002325      0.004735      0.001015
     -3.90819      3.84406     11.99557         0.000268     -0.003316     -0.000941
      7.20721     -0.02180      5.12552         0.003639      0.000763     -0.000931
      5.20107     -3.67157     12.00922        -0.000222     -0.002590     -0.000654
      5.38830      7.49287      5.12572         0.000553      0.001388      0.000026
      3.40285      3.85244     11.99341        -0.002195      0.002700     -0.003230
      1.31269      4.54391      4.73257        -0.000703      0.000328     -0.001959
     -0.66944      0.88829     11.60538        -0.001072     -0.001247     -0.001797
     -0.49598     11.99617      4.67772         0.003624      0.003073     -0.006069
     -2.47056      8.37413     11.61128        -0.000871     -0.001860     -0.001698
      8.63584      4.52895      4.72918        -0.002006     -0.000648     -0.000286
      6.65735      0.87412     11.60781        -0.001035     -0.000360     -0.000686
      6.89299     12.02105      4.71657        -0.002587      0.000798     -0.000078
      4.83891      8.41239     11.59431        -0.002230      0.000272      0.002696
      2.21012     -0.67640      2.12409        -0.001253     -0.002252     -0.000166
      0.23462     -4.33210      9.03806        -0.001484      0.000474      0.003629
      0.42379      6.85572      2.15541         0.002667     -0.003058     -0.001298
     -1.55434      3.21965      9.03238         0.000398     -0.000569      0.000389
      9.54755     -0.66289      2.15248        -0.001207     -0.000825     -0.001975
      7.56789     -4.28090      9.01151         0.002417      0.006379     -0.003383
      7.74729      6.85082      2.15936        -0.003942     -0.002985     -0.000694
      5.76784      3.19267      9.03014         0.002110     -0.001957     -0.002665
      1.17135      1.76972      6.57718         0.000701      0.002210     -0.001196
     -0.82445     -1.88795     13.45190        -0.000694     -0.001503      0.002596
     -0.64699      9.31077      6.55808        -0.000348      0.002581      0.003994
     -2.62977      5.63258     13.45439        -0.000313     -0.001877      0.000590
      8.48573      1.75663      6.59030         0.000634      0.003200     -0.001978
      6.50473     -1.89011     13.44974         0.000735      0.000381     -0.001010
      6.68499      9.27209      6.58168        -0.001712     -0.000057     -0.001598
      4.68705      5.64892     13.44199        -0.005122      0.001612     -0.001697
      2.37287      2.11296      0.29189        -0.003125      0.000976      0.001625
      0.39018     -1.53436      7.19763         0.000166     -0.000213     -0.001597
      0.57563      9.61684      0.30546        -0.001044     -0.001855      0.000049
     -1.40786      5.97710      7.18128         0.001593      0.002086     -0.000452
      9.69766      2.09414      0.31399         0.000885      0.000823      0.001755
      7.77627     -1.54069      7.19675         0.004056      0.001366      0.000051
      7.90308      9.62618      0.30117        -0.000140      0.000637     -0.003719
      5.91122      5.96283      7.19173        -0.000917     -0.001479     -0.002010
      3.85291     -1.58072      5.49195         0.000988     -0.002054     -0.000525
 -----------------------------------------------------------------------------------
    total drift:                               -0.000727     -0.071358      0.007435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19318729 eV

  energy  without entropy=    -2095.16497781  energy(sigma->0) =    -2095.17908255

 d Force = 0.1082710E-03[ 0.949E-04, 0.122E-03]  d Energy = 0.1085083E-03-0.237E-06
 d Force = 0.3228012E-01[ 0.322E-01, 0.324E-01]  d Ewald  = 0.3228089E-01-0.775E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9285: real time      2.9403


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.195E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1421
 eigenvalue spectrum of G is  3.0572  0.2407  0.1285


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.6602: real time      6.9081
    FEWALD:  cpu time      0.0136: real time      0.0137
    ORTHCH:  cpu time      0.7555: real time      0.7593
    POTLOK:  cpu time      2.9267: real time      2.9402
    EDDIAG:  cpu time     83.2797: real time     83.7903
    CHARGE:  cpu time      0.2578: real time      0.2590
 writing wavefunctions
     LOOP+:  cpu time   1614.9473: real time   1632.1664


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2452
    SETDIJ:  cpu time      2.6915: real time      2.7028
    TRIAL :  cpu time     85.5223: real time     85.9790
    CORREC:  cpu time    119.5164: real time    120.1287
    CHARGE:  cpu time      3.5004: real time      3.5171
    --------------------------------------------
      LOOP:  cpu time    211.4893: real time    212.5878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1542937E-02  (-0.1326982E-02)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857331 magnetization       3.5726649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66284062
  -exchange      EXHF   =      4799.98778774
  -V(xc)+E(xc)   XCENC  =      1967.01379463
  PAW double counting   =    318908.29674934  -318030.78546688
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19639375
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19164360 eV

  energy without entropy =    -2095.16343412  energy(sigma->0) =    -2095.17753886
  exchange ACFDT corr.  =        -0.62378684  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2426
    SETDIJ:  cpu time      2.6940: real time      2.7044
    TRIAL :  cpu time     85.7180: real time     86.1599
    CORREC:  cpu time     86.5791: real time     87.0309
    CHARGE:  cpu time      0.2581: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    175.5536: real time    176.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334254E-02  (-0.2640046E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857509 magnetization       3.5726681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66276536
  -exchange      EXHF   =      4799.98778207
  -V(xc)+E(xc)   XCENC  =      1967.01380356
  PAW double counting   =    318908.99563608  -318031.48414013
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19802002
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19297785 eV

  energy without entropy =    -2095.16476837  energy(sigma->0) =    -2095.17887311
  exchange ACFDT corr.  =        -0.62386331  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2449: real time      0.2460
    SETDIJ:  cpu time      2.6855: real time      2.6970
    TRIAL :  cpu time     85.8293: real time     86.2568
    CORREC:  cpu time     86.4256: real time     86.9132
    CHARGE:  cpu time      0.2597: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    175.4468: real time    176.3772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2641460E-03  (-0.4204855E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857675 magnetization       3.5726624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66900002
  -exchange      EXHF   =      4799.98789897
  -V(xc)+E(xc)   XCENC  =      1967.01384943
  PAW double counting   =    318909.00870493  -318031.49743383
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19198743
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19324200 eV

  energy without entropy =    -2095.16503252  energy(sigma->0) =    -2095.17913726
  exchange ACFDT corr.  =        -0.62384793  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2458
    SETDIJ:  cpu time      2.6919: real time      2.7031
    TRIAL :  cpu time     85.6843: real time     86.1295
    CORREC:  cpu time    120.0900: real time    120.7236
    CHARGE:  cpu time      0.2615: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    208.9731: real time    210.0762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4200551E-04  (-0.1022096E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857645 magnetization       3.5726684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66962991
  -exchange      EXHF   =      4799.98810088
  -V(xc)+E(xc)   XCENC  =      1967.01392986
  PAW double counting   =    318909.00620549  -318031.49478267
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19183360
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19328400 eV

  energy without entropy =    -2095.16507452  energy(sigma->0) =    -2095.17917926
  exchange ACFDT corr.  =        -0.62383715  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2468
    SETDIJ:  cpu time      2.6894: real time      2.7000
    TRIAL :  cpu time     85.4309: real time     85.8693
    CORREC:  cpu time     86.3374: real time     86.8392
    CHARGE:  cpu time      0.2589: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    174.9633: real time    175.9290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020149E-04  (-0.2633122E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857674 magnetization       3.5726723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66990217
  -exchange      EXHF   =      4799.98818190
  -V(xc)+E(xc)   XCENC  =      1967.01395293
  PAW double counting   =    318908.98499922  -318031.47355774
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19169431
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19329421 eV

  energy without entropy =    -2095.16508473  energy(sigma->0) =    -2095.17918947
  exchange ACFDT corr.  =        -0.62383650  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2465: real time      0.2480
    SETDIJ:  cpu time      2.6937: real time      2.7057
    TRIAL :  cpu time     85.6162: real time     86.1174
    CORREC:  cpu time     86.2901: real time     86.7583
    CHARGE:  cpu time      0.2712: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time    175.1188: real time    176.1152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2613586E-05  (-0.8700796E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857687 magnetization       3.5726727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66909571
  -exchange      EXHF   =      4799.98815930
  -V(xc)+E(xc)   XCENC  =      1967.01393548
  PAW double counting   =    318908.97523950  -318031.46385884
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19240250
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19329682 eV

  energy without entropy =    -2095.16508734  energy(sigma->0) =    -2095.17919208
  exchange ACFDT corr.  =        -0.62383579  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2457: real time      0.2469
    SETDIJ:  cpu time      2.6966: real time      2.7083
    TRIAL :  cpu time     85.5308: real time     86.0198
    CORREC:  cpu time     86.5101: real time     86.9619
    EDDIAG:  cpu time     84.0087: real time     84.5943
    CHARGE:  cpu time      0.2872: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time    259.2801: real time    260.8330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8611787E-06  (-0.3535443E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857679 magnetization       3.5726725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59478367
  -Hartree energ DENC   =    -27113.66922508
  -exchange      EXHF   =      4799.98820763
  -V(xc)+E(xc)   XCENC  =      1967.01394811
  PAW double counting   =    318908.97409161  -318031.46270787
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19232733
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19329768 eV

  energy without entropy =    -2095.16508820  energy(sigma->0) =    -2095.17919294
  exchange ACFDT corr.  =        -0.62383409  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9346


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0986       3  -5.2812       4  -5.1667       5  -5.1303
       6  -5.1742       7  -5.1362       8  -5.2693       9  -5.2530      10  -5.1529
      11  -5.1700      12  -5.0966      13  -5.1928      14  -5.2082      15  -5.1147
      16  -5.2706      17 -70.7246      18 -70.7506      19 -70.6997      20 -70.7318
      21 -71.1991      22 -70.6962      23 -70.7074      24 -70.7333      25 -70.6945
      26 -70.8869      27 -70.7355      28 -70.7024      29 -70.7408      30 -70.7812
      31 -71.0749      32 -81.9814      33 -82.0305      34 -82.0858      35 -82.0961
      36 -82.0051      37 -81.9676      38 -82.0276      39 -82.0204      40 -82.0966
      41 -82.0788      42 -81.9730      43 -81.9518      44 -82.0677      45 -82.1516
      46 -81.9917      47 -81.9820      48 -82.0565      49 -82.1343      50 -81.9676
      51 -81.9916      52 -82.1388      53 -81.9941      54 -81.9561      55 -81.9627
      56 -81.9811      57 -81.9794      58 -82.0879      59 -82.0155      60 -82.0014
      61 -81.9868      62 -82.0452      63 -82.1247      64 -82.0190      65 -81.6574
      66 -81.6299      67 -81.6218      68 -81.6588      69 -81.8190      70 -81.6086
      71 -81.6230      72 -81.6283      73 -81.5795      74 -82.0571      75 -81.6572
      76 -81.6190      77 -81.6250      78 -81.6651      79 -82.2778      80 -63.4565
      81 -63.6231      82 -63.3790      83 -63.3922      84 -63.8168      85 -63.5163
      86 -63.4359      87 -63.3829      88 -63.3961      89 -63.4490      90 -63.4793
      91 -63.5996      92 -63.4219      93 -63.3809      94 -63.4966      95 -63.4277
      96 -64.5084      97 -64.3293      98 -64.2412      99 -64.2372     100 -64.3110
     101 -64.3610     102 -64.2158     103 -64.2358     104 -64.2413     105 -64.2109
     106 -64.5584     107 -64.2735     108 -64.2422     109 -64.2477     110 -64.2952
     111 -64.6584     112 -63.3807     113 -63.8644     114 -63.2994     115 -63.3440
     116 -63.7167     117 -63.3469     118 -63.2933     119 -63.2979     120 -63.3084
     121 -63.3307     122 -63.3760     123 -63.4149     124 -63.3504     125 -63.3081
     126 -63.4848     127 -63.4054     128 -64.3889     129 -64.1989     130 -64.1225
     131 -64.1491     132 -64.1594     133 -64.2383     134 -64.1234     135 -64.1090
     136 -64.1114     137 -64.0843     138 -64.4306     139 -64.1865     140 -64.1292
     141 -64.1176     142 -64.2082     143 -64.5634     144 -64.2950     145 -63.1034
     146 -63.1166     147 -63.0823     148 -63.1149     149 -63.4464     150 -63.0637
     151 -63.0953     152 -63.1036     153 -63.0480     154 -63.4009     155 -63.1059
     156 -63.0788     157 -63.1019     158 -63.1292     159 -64.0932     160 -64.1831
     161 -64.2621     162 -64.1780     163 -64.1767     164 -64.2217     165 -64.1465
     166 -64.1376     167 -64.1534     168 -64.2007     169 -64.1706     170 -64.1638
     171 -64.1292     172 -64.2164     173 -64.2178     174 -64.1578     175 -64.1998
     176 -63.1005     177 -63.0383     178 -64.3564     179 -63.1251     180 -63.0620
     181 -63.0766     182 -63.1182     183 -64.5847     184 -63.3962     185 -63.1059
     186 -63.0892     187 -63.0599     188 -63.1165     189 -63.3470     190 -63.0512
     191 -63.1004     192 -64.2406     193 -64.2125     194 -64.3060     195 -64.2936
     196 -64.2200     197 -64.2149     198 -64.2634     199 -64.3067     200 -64.2995
     201 -64.3768     202 -64.1934     203 -64.2015     204 -64.3708     205 -64.2805
     206 -64.1937     207 -64.2098     208 -42.7003



 E-fermi :  -1.2453     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2276963639

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8144      1.00000
      2     -23.7510      1.00000
      3     -23.7170      1.00000
      4     -23.6962      1.00000
      5     -23.5928      1.00000
      6     -23.5838      1.00000
      7     -23.5551      1.00000
      8     -23.5505      1.00000
      9     -23.4651      1.00000
     10     -23.3747      1.00000
     11     -23.3371      1.00000
     12     -23.2872      1.00000
     13     -23.2710      1.00000
     14     -23.2543      1.00000
     15     -23.2463      1.00000
     16     -23.2252      1.00000
     17     -23.0491      1.00000
     18     -23.0283      1.00000
     19     -23.0122      1.00000
     20     -22.9970      1.00000
     21     -22.9896      1.00000
     22     -22.9837      1.00000
     23     -22.9622      1.00000
     24     -22.9576      1.00000
     25     -22.9518      1.00000
     26     -22.9458      1.00000
     27     -22.9306      1.00000
     28     -22.9264      1.00000
     29     -22.7010      1.00000
     30     -22.6197      1.00000
     31     -22.5768      1.00000
     32     -22.5490      1.00000
     33     -22.4484      1.00000
     34     -22.3989      1.00000
     35     -22.3680      1.00000
     36     -22.3445      1.00000
     37     -22.3391      1.00000
     38     -22.3365      1.00000
     39     -22.3157      1.00000
     40     -22.3099      1.00000
     41     -22.2979      1.00000
     42     -22.2893      1.00000
     43     -22.2749      1.00000
     44     -22.2610      1.00000
     45     -22.1373      1.00000
     46     -21.9732      1.00000
     47     -21.9375      1.00000
     48     -21.9058      1.00000
     49     -21.8616      1.00000
     50     -21.8560      1.00000
     51     -21.8530      1.00000
     52     -21.8287      1.00000
     53     -21.8205      1.00000
     54     -21.8174      1.00000
     55     -21.8155      1.00000
     56     -21.8137      1.00000
     57     -21.8065      1.00000
     58     -21.8000      1.00000
     59     -21.7971      1.00000
     60     -21.7906      1.00000
     61     -21.7862      1.00000
     62     -21.7781      1.00000
     63     -21.7608      1.00000
     64     -21.7541      1.00000
     65     -21.7494      1.00000
     66     -21.7440      1.00000
     67     -21.7378      1.00000
     68     -21.5979      1.00000
     69     -21.5804      1.00000
     70     -21.5170      1.00000
     71     -21.4935      1.00000
     72     -21.4789      1.00000
     73     -21.4472      1.00000
     74     -21.4345      1.00000
     75     -21.4121      1.00000
     76     -21.4009      1.00000
     77     -21.3829      1.00000
     78     -21.3720      1.00000
     79     -21.3642      1.00000
     80     -21.3559      1.00000
     81     -21.3243      1.00000
     82     -21.3164      1.00000
     83     -21.2887      1.00000
     84     -21.2855      1.00000
     85     -21.2780      1.00000
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    679      10.6794      0.00000
    680      10.6928      0.00000
    681      10.7074      0.00000
    682      10.7088      0.00000
    683      10.7460      0.00000
    684      10.7558      0.00000
    685      10.8052      0.00000
    686      10.8618      0.00000
    687      10.8809      0.00000
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    691      10.9408      0.00000
    692      10.9520      0.00000
    693      10.9607      0.00000
    694      10.9989      0.00000
    695      11.0112      0.00000
    696      11.0159      0.00000
    697      11.0249      0.00000
    698      11.0417      0.00000
    699      11.1069      0.00000
    700      11.1741      0.00000
    701      11.1771      0.00000
    702      11.1932      0.00000
    703      11.2037      0.00000
    704      11.2148      0.00000
    705      11.2324      0.00000
    706      11.2593      0.00000
    707      11.2713      0.00000
    708      11.3027      0.00000
    709      11.3455      0.00000
    710      11.3679      0.00000
    711      11.3963      0.00000
    712      11.4107      0.00000
    713      11.4218      0.00000
    714      11.4246      0.00000
    715      11.4664      0.00000
    716      11.4809      0.00000
    717      11.4986      0.00000
    718      11.5117      0.00000
    719      11.5263      0.00000
    720      11.5341      0.00000
    721      11.5467      0.00000
    722      11.5969      0.00000
    723      11.6016      0.00000
    724      11.6209      0.00000
    725      11.6372      0.00000
    726      11.6510      0.00000
    727      11.6665      0.00000
    728      11.6872      0.00000
    729      11.7361      0.00000
    730      11.7482      0.00000
    731      11.8062      0.00000
    732      11.8120      0.00000
    733      11.8378      0.00000
    734      11.8433      0.00000
    735      11.8522      0.00000
    736      11.8550      0.00000
    737      11.8643      0.00000
    738      11.8735      0.00000
    739      11.9088      0.00000
    740      11.9248      0.00000
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    742      11.9490      0.00000
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    745      11.9911      0.00000
    746      12.0008      0.00000
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    750      12.0388      0.00000
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    765      12.2455      0.00000
    766      12.2669      0.00000
    767      12.2796      0.00000
    768      12.3451      0.00000
 Fermi energy:        -1.2453397742

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7800      1.00000
      2     -23.7476      1.00000
      3     -23.7184      1.00000
      4     -23.6908      1.00000
      5     -23.5865      1.00000
      6     -23.5821      1.00000
      7     -23.5549      1.00000
      8     -23.5464      1.00000
      9     -23.4137      1.00000
     10     -23.3829      1.00000
     11     -23.3420      1.00000
     12     -23.2843      1.00000
     13     -23.2643      1.00000
     14     -23.2503      1.00000
     15     -23.2425      1.00000
     16     -23.2213      1.00000
     17     -23.0401      1.00000
     18     -23.0212      1.00000
     19     -23.0052      1.00000
     20     -22.9991      1.00000
     21     -22.9921      1.00000
     22     -22.9791      1.00000
     23     -22.9599      1.00000
     24     -22.9536      1.00000
     25     -22.9490      1.00000
     26     -22.9422      1.00000
     27     -22.9273      1.00000
     28     -22.9216      1.00000
     29     -22.6367      1.00000
     30     -22.6146      1.00000
     31     -22.5774      1.00000
     32     -22.5437      1.00000
     33     -22.4312      1.00000
     34     -22.3827      1.00000
     35     -22.3596      1.00000
     36     -22.3415      1.00000
     37     -22.3328      1.00000
     38     -22.3325      1.00000
     39     -22.3114      1.00000
     40     -22.3085      1.00000
     41     -22.2998      1.00000
     42     -22.2873      1.00000
     43     -22.2744      1.00000
     44     -22.2524      1.00000
     45     -21.9645      1.00000
     46     -21.9446      1.00000
     47     -21.9120      1.00000
     48     -21.8627      1.00000
     49     -21.8607      1.00000
     50     -21.8487      1.00000
     51     -21.8370      1.00000
     52     -21.8206      1.00000
     53     -21.8182      1.00000
     54     -21.8171      1.00000
     55     -21.8133      1.00000
     56     -21.8073      1.00000
     57     -21.7996      1.00000
     58     -21.7972      1.00000
     59     -21.7903      1.00000
     60     -21.7862      1.00000
     61     -21.7776      1.00000
     62     -21.7579      1.00000
     63     -21.7494      1.00000
     64     -21.7438      1.00000
     65     -21.7381      1.00000
     66     -21.7342      1.00000
     67     -21.6066      1.00000
     68     -21.5733      1.00000
     69     -21.5375      1.00000
     70     -21.4884      1.00000
     71     -21.4677      1.00000
     72     -21.4450      1.00000
     73     -21.4238      1.00000
     74     -21.4131      1.00000
     75     -21.3812      1.00000
     76     -21.3707      1.00000
     77     -21.3651      1.00000
     78     -21.3239      1.00000
     79     -21.3233      1.00000
     80     -21.2886      1.00000
     81     -21.2846      1.00000
     82     -21.2739      1.00000
     83     -21.2461      1.00000
     84     -21.2224      1.00000
     85     -21.1640      1.00000
     86     -21.1616      1.00000
     87     -21.1406      1.00000
     88     -21.1220      1.00000
     89     -21.0968      1.00000
     90     -21.0774      1.00000
     91     -21.0676      1.00000
     92     -21.0625      1.00000
     93     -21.0448      1.00000
     94     -21.0420      1.00000
     95     -21.0099      1.00000
     96     -21.0011      1.00000
     97     -20.9962      1.00000
     98     -20.9822      1.00000
     99     -20.9748      1.00000
    100     -20.9725      1.00000
    101     -20.9704      1.00000
    102     -20.9607      1.00000
    103     -20.9531      1.00000
    104     -20.9443      1.00000
    105     -20.9162      1.00000
    106     -20.9155      1.00000
    107     -20.9137      1.00000
    108     -20.8976      1.00000
    109     -20.8936      1.00000
    110     -20.8841      1.00000
    111     -20.8788      1.00000
    112     -20.8722      1.00000
    113     -20.8707      1.00000
    114     -20.8345      1.00000
    115     -20.8288      1.00000
    116     -20.8221      1.00000
    117     -20.7324      1.00000
    118     -20.7270      1.00000
    119     -20.6956      1.00000
    120     -20.6857      1.00000
    121     -20.6555      1.00000
    122     -20.6500      1.00000
    123     -20.5441      1.00000
    124     -20.5420      1.00000
    125     -20.5208      1.00000
    126     -20.5146      1.00000
    127     -20.4833      1.00000
    128     -20.4759      1.00000
    129     -13.5589      1.00000
    130     -13.5532      1.00000
    131     -13.5482      1.00000
    132     -13.5415      1.00000
    133     -13.5316      1.00000
    134     -13.5298      1.00000
    135     -13.5229      1.00000
    136     -13.5165      1.00000
    137     -13.5123      1.00000
    138     -13.4997      1.00000
    139     -13.4977      1.00000
    140     -13.4900      1.00000
    141     -13.4855      1.00000
    142     -13.4828      1.00000
    143     -13.4763      1.00000
    144     -13.4749      1.00000
    145     -13.4620      1.00000
    146     -13.4570      1.00000
    147     -13.4548      1.00000
    148     -13.4537      1.00000
    149     -13.4481      1.00000
    150     -13.4479      1.00000
    151     -13.4353      1.00000
    152     -13.4292      1.00000
    153     -13.4250      1.00000
    154     -13.4239      1.00000
    155     -13.4182      1.00000
    156     -13.4162      1.00000
    157     -13.4085      1.00000
    158     -13.4076      1.00000
    159     -13.3947      1.00000
    160     -13.3940      1.00000
    161     -13.3902      1.00000
    162     -13.3852      1.00000
    163     -13.3849      1.00000
    164     -13.3797      1.00000
    165     -13.3762      1.00000
    166     -13.3734      1.00000
    167     -13.3710      1.00000
    168     -13.3705      1.00000
    169     -13.3559      1.00000
    170     -13.3531      1.00000
    171     -13.3505      1.00000
    172     -13.3371      1.00000
    173     -13.3347      1.00000
    174     -13.3205      1.00000
    175     -13.3045      1.00000
    176     -13.3007      1.00000
    177     -11.5686      1.00000
    178     -11.4563      1.00000
    179     -11.3791      1.00000
    180     -11.3417      1.00000
    181     -10.9568      1.00000
    182     -10.9409      1.00000
    183     -10.8283      1.00000
    184     -10.8166      1.00000
    185     -10.8093      1.00000
    186     -10.7714      1.00000
    187     -10.7130      1.00000
    188     -10.6984      1.00000
    189     -10.6568      1.00000
    190     -10.5911      1.00000
    191     -10.5494      1.00000
    192     -10.4918      1.00000
    193     -10.1665      1.00000
    194     -10.1225      1.00000
    195     -10.0952      1.00000
    196     -10.0564      1.00000
    197     -10.0333      1.00000
    198      -9.9949      1.00000
    199      -9.9505      1.00000
    200      -9.9072      1.00000
    201      -9.8360      1.00000
    202      -9.8136      1.00000
    203      -9.7731      1.00000
    204      -9.7674      1.00000
    205      -9.2570      1.00000
    206      -9.0577      1.00000
    207      -8.9873      1.00000
    208      -8.9578      1.00000
    209      -8.9157      1.00000
    210      -8.8863      1.00000
    211      -8.8289      1.00000
    212      -8.8226      1.00000
    213      -8.7955      1.00000
    214      -8.7828      1.00000
    215      -8.7641      1.00000
    216      -8.6653      1.00000
    217      -8.6170      1.00000
    218      -8.4768      1.00000
    219      -8.4173      1.00000
    220      -8.3728      1.00000
    221      -8.2188      1.00000
    222      -8.1882      1.00000
    223      -8.1316      1.00000
    224      -8.0764      1.00000
    225      -8.0370      1.00000
    226      -8.0076      1.00000
    227      -7.9865      1.00000
    228      -7.9690      1.00000
    229      -7.9633      1.00000
    230      -7.9120      1.00000
    231      -7.9038      1.00000
    232      -7.8878      1.00000
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    235      -7.8216      1.00000
    236      -7.8099      1.00000
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    238      -7.7762      1.00000
    239      -7.7207      1.00000
    240      -7.7129      1.00000
    241      -7.6927      1.00000
    242      -7.6856      1.00000
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    244      -7.5883      1.00000
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    247      -7.5264      1.00000
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    250      -7.4568      1.00000
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    253      -7.3614      1.00000
    254      -7.3530      1.00000
    255      -7.3221      1.00000
    256      -7.2664      1.00000
    257      -7.1174      1.00000
    258      -6.9993      1.00000
    259      -6.8717      1.00000
    260      -6.8444      1.00000
    261      -6.8019      1.00000
    262      -6.7888      1.00000
    263      -6.7789      1.00000
    264      -6.7672      1.00000
    265      -6.7569      1.00000
    266      -6.7394      1.00000
    267      -6.7202      1.00000
    268      -6.6966      1.00000
    269      -6.6787      1.00000
    270      -6.6619      1.00000
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    300      -6.0569      1.00000
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    495      -2.8340      1.00000
    496      -2.8323      1.00000
    497      -2.8183      1.00000
    498      -2.8071      1.00000
    499      -2.8009      1.00000
    500      -2.7923      1.00000
    501      -2.7631      1.00000
    502      -2.7600      1.00000
    503      -2.7501      1.00000
    504      -2.7417      1.00000
    505      -2.7294      1.00000
    506      -2.7205      1.00000
    507      -2.7150      1.00000
    508      -2.7066      1.00000
    509      -2.6934      1.00000
    510      -2.6678      1.00000
    511      -2.6535      1.00000
    512      -2.6381      1.00000
    513      -2.6303      1.00000
    514      -2.6177      1.00000
    515      -2.6069      1.00000
    516      -2.5816      1.00000
    517      -2.5717      1.00000
    518      -2.5592      1.00000
    519      -2.5433      1.00000
    520      -2.5377      1.00000
    521      -2.5270      1.00000
    522      -2.5228      1.00000
    523      -2.5091      1.00000
    524      -2.5026      1.00000
    525      -2.4882      1.00000
    526      -2.4792      1.00000
    527      -2.4552      1.00000
    528      -2.4478      1.00000
    529      -2.4372      1.00000
    530      -2.4288      1.00000
    531      -2.4228      1.00000
    532      -2.3912      1.00000
    533      -2.3874      1.00000
    534      -2.3744      1.00000
    535      -2.3215      1.00000
    536      -2.3115      1.00000
    537      -2.3029      1.00000
    538      -2.2907      1.00000
    539      -2.2746      1.00000
    540      -2.2366      1.00000
    541      -2.2201      1.00000
    542      -2.2002      1.00000
    543      -2.1843      1.00000
    544      -2.1531      1.00000
    545      -2.1065      1.00000
    546      -2.0871      1.00000
    547      -2.0800      1.00000
    548      -1.9972      1.00000
    549      -1.9854      1.00000
    550      -1.9313      1.00000
    551      -1.9224      1.00000
    552      -1.9014      1.00000
    553      -1.8921      1.00000
    554      -1.8858      1.00000
    555      -1.8755      1.00000
    556      -1.8503      1.00000
    557      -1.8329      1.00000
    558      -1.7813      1.00000
    559      -1.7666      1.00000
    560      -1.2454      0.50000
    561       3.9912      0.00000
    562       4.0463      0.00000
    563       4.4545      0.00000
    564       4.4938      0.00000
    565       4.6257      0.00000
    566       5.8325      0.00000
    567       7.0610      0.00000
    568       7.1424      0.00000
    569       7.1594      0.00000
    570       7.1849      0.00000
    571       7.2152      0.00000
    572       7.2543      0.00000
    573       7.3148      0.00000
    574       7.3933      0.00000
    575       7.4242      0.00000
    576       7.5375      0.00000
    577       7.5559      0.00000
    578       7.5689      0.00000
    579       7.9470      0.00000
    580       8.2903      0.00000
    581       8.3476      0.00000
    582       8.3922      0.00000
    583       8.4000      0.00000
    584       8.4244      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5635      0.00000
    588       8.5746      0.00000
    589       8.6039      0.00000
    590       8.6528      0.00000
    591       8.7019      0.00000
    592       8.7854      0.00000
    593       8.8462      0.00000
    594       8.8678      0.00000
    595       8.8831      0.00000
    596       8.9866      0.00000
    597       9.0102      0.00000
    598       9.0825      0.00000
    599       9.1169      0.00000
    600       9.1259      0.00000
    601       9.1722      0.00000
    602       9.2044      0.00000
    603       9.2372      0.00000
    604       9.2474      0.00000
    605       9.2692      0.00000
    606       9.2720      0.00000
    607       9.2892      0.00000
    608       9.2959      0.00000
    609       9.3322      0.00000
    610       9.3640      0.00000
    611       9.3738      0.00000
    612       9.4002      0.00000
    613       9.4109      0.00000
    614       9.4170      0.00000
    615       9.4178      0.00000
    616       9.4383      0.00000
    617       9.4746      0.00000
    618       9.5001      0.00000
    619       9.5065      0.00000
    620       9.5445      0.00000
    621       9.5848      0.00000
    622       9.6041      0.00000
    623       9.6199      0.00000
    624       9.6407      0.00000
    625       9.6645      0.00000
    626       9.6837      0.00000
    627       9.7017      0.00000
    628       9.7298      0.00000
    629       9.7413      0.00000
    630       9.7597      0.00000
    631       9.7785      0.00000
    632       9.7866      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8160      0.00000
    636       9.8226      0.00000
    637       9.8365      0.00000
    638       9.8533      0.00000
    639       9.8714      0.00000
    640       9.8967      0.00000
    641       9.9325      0.00000
    642       9.9403      0.00000
    643       9.9539      0.00000
    644       9.9824      0.00000
    645       9.9938      0.00000
    646      10.0654      0.00000
    647      10.0950      0.00000
    648      10.1044      0.00000
    649      10.1298      0.00000
    650      10.1335      0.00000
    651      10.1831      0.00000
    652      10.2010      0.00000
    653      10.2169      0.00000
    654      10.2399      0.00000
    655      10.2635      0.00000
    656      10.2666      0.00000
    657      10.3188      0.00000
    658      10.3239      0.00000
    659      10.3312      0.00000
    660      10.3381      0.00000
    661      10.3634      0.00000
    662      10.3657      0.00000
    663      10.3878      0.00000
    664      10.3981      0.00000
    665      10.4221      0.00000
    666      10.4328      0.00000
    667      10.5057      0.00000
    668      10.5241      0.00000
    669      10.5404      0.00000
    670      10.5600      0.00000
    671      10.5649      0.00000
    672      10.5704      0.00000
    673      10.5767      0.00000
    674      10.5990      0.00000
    675      10.6138      0.00000
    676      10.6179      0.00000
    677      10.6561      0.00000
    678      10.6765      0.00000
    679      10.6879      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7191      0.00000
    683      10.7566      0.00000
    684      10.7690      0.00000
    685      10.8144      0.00000
    686      10.8719      0.00000
    687      10.8950      0.00000
    688      10.8958      0.00000
    689      10.9189      0.00000
    690      10.9430      0.00000
    691      10.9477      0.00000
    692      10.9635      0.00000
    693      10.9706      0.00000
    694      11.0067      0.00000
    695      11.0177      0.00000
    696      11.0317      0.00000
    697      11.0389      0.00000
    698      11.0524      0.00000
    699      11.1302      0.00000
    700      11.1790      0.00000
    701      11.1823      0.00000
    702      11.1993      0.00000
    703      11.2148      0.00000
    704      11.2257      0.00000
    705      11.2399      0.00000
    706      11.2739      0.00000
    707      11.2762      0.00000
    708      11.3137      0.00000
    709      11.3516      0.00000
    710      11.3832      0.00000
    711      11.4063      0.00000
    712      11.4178      0.00000
    713      11.4291      0.00000
    714      11.4302      0.00000
    715      11.4742      0.00000
    716      11.4881      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5404      0.00000
    721      11.5537      0.00000
    722      11.6019      0.00000
    723      11.6074      0.00000
    724      11.6356      0.00000
    725      11.6525      0.00000
    726      11.6585      0.00000
    727      11.6787      0.00000
    728      11.6945      0.00000
    729      11.7547      0.00000
    730      11.7573      0.00000
    731      11.8077      0.00000
    732      11.8199      0.00000
    733      11.8445      0.00000
    734      11.8568      0.00000
    735      11.8598      0.00000
    736      11.8618      0.00000
    737      11.8713      0.00000
    738      11.8775      0.00000
    739      11.9175      0.00000
    740      11.9318      0.00000
    741      11.9419      0.00000
    742      11.9576      0.00000
    743      11.9662      0.00000
    744      11.9728      0.00000
    745      12.0023      0.00000
    746      12.0053      0.00000
    747      12.0210      0.00000
    748      12.0272      0.00000
    749      12.0375      0.00000
    750      12.0428      0.00000
    751      12.0627      0.00000
    752      12.0836      0.00000
    753      12.0934      0.00000
    754      12.0982      0.00000
    755      12.1297      0.00000
    756      12.1397      0.00000
    757      12.1570      0.00000
    758      12.1633      0.00000
    759      12.1737      0.00000
    760      12.2103      0.00000
    761      12.2214      0.00000
    762      12.2252      0.00000
    763      12.2361      0.00000
    764      12.2412      0.00000
    765      12.2679      0.00000
    766      12.2756      0.00000
    767      12.3024      0.00000
    768      12.3573      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.051  -0.147  -0.769  -0.057   0.135  -0.031   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.051   2.581  -0.011  -0.057  -0.605   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.769  -0.057   0.135   0.791   0.064  -0.122   0.035   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.012   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.031  -0.072   0.043   0.035   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.246
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    170.5070: real time    171.7618
    FORNL :  cpu time      0.6572: real time      0.6601
    STRESS:  cpu time      2.0962: real time      2.1063
    FORCOR:  cpu time      0.2123: real time      0.2134
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.01323-13342.11798-14526.12527   331.55013  -222.78101   895.05442
  Hartree  8697.44996  9744.99045  8671.22893   208.05240  -170.16180   710.84230
  E(xc)   -3261.09714 -3257.02316 -3259.95971    -0.99728    -0.05669     0.28615
  Local  -10022.82812-12222.92167 -9964.92743  -534.86805   397.55139 -1602.27318
  n-local  -530.33727  -581.85420  -550.31052    13.06463     0.02788    -3.29075
  augment   651.95976   657.59277   653.55376    -3.82073     0.21651    -0.83741
  Kinetic 19621.62827 19629.97301 19621.12754   -10.55934     7.45949    -1.50124
  Fock    -3082.95796 -3078.53122 -3082.25939     0.35104    -1.31624     0.93777
  -------------------------------------------------------------------------------------
  Total     -48.97535   -52.67163   -40.45169     2.77281    10.93953    -0.78195
  in kB     -25.89036   -27.84437   -21.38441     1.46582     5.78308    -0.41337
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.934E+01 0.309E+02   -.389E+01 0.966E+01 -.303E+02   0.281E+00 -.222E+00 -.433E+00
   0.209E+01 -.587E+01 0.206E+02   -.245E+01 0.561E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.938E+00 0.710E+01 0.277E+02   -.886E+00 -.788E+01 -.273E+02   -.299E-01 0.574E+00 -.279E+00
   -.384E+01 -.113E+02 0.313E+02   0.337E+01 0.109E+02 -.308E+02   0.343E+00 0.329E+00 -.400E+00
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   0.824E+00 0.725E+02 0.916E+02   -.105E+01 -.865E+02 -.111E+03   0.178E+00 0.114E+02 0.154E+02
   -.110E+01 0.702E+02 0.876E+02   0.839E+00 -.841E+02 -.107E+03   0.201E+00 0.113E+02 0.155E+02
   0.813E+01 0.795E+02 0.988E+02   -.842E+01 -.931E+02 -.119E+03   0.230E+00 0.111E+02 0.163E+02
   -.251E+01 0.740E+02 0.896E+02   0.242E+01 -.882E+02 -.109E+03   0.628E-01 0.115E+02 0.156E+02
   -.371E+01 0.702E+02 0.901E+02   0.317E+01 -.841E+02 -.109E+03   0.423E+00 0.113E+02 0.155E+02
   -.678E+01 0.664E+02 0.785E+02   0.655E+01 -.805E+02 -.975E+02   0.180E+00 0.115E+02 0.153E+02
   -.333E+01 0.743E+02 0.929E+02   0.308E+01 -.883E+02 -.112E+03   0.186E+00 0.113E+02 0.156E+02
   -.368E+01 0.757E+02 0.883E+02   0.582E+01 -.879E+02 -.108E+03   -.173E+01 0.989E+01 0.161E+02
   0.121E+02 0.707E+01 -.146E+03   -.172E+02 -.742E+01 0.171E+03   0.414E+01 0.275E+00 -.205E+02
   0.206E+02 -.492E+00 -.156E+03   -.260E+02 0.110E+01 0.181E+03   0.442E+01 -.503E+00 -.200E+02
   0.802E+01 0.144E+02 -.140E+03   -.136E+02 -.156E+02 0.165E+03   0.451E+01 0.962E+00 -.203E+02
   0.103E+02 0.119E+02 -.151E+03   -.158E+02 -.129E+02 0.175E+03   0.449E+01 0.812E+00 -.199E+02
   0.847E+01 0.799E+01 -.145E+03   -.128E+02 -.807E+01 0.170E+03   0.355E+01 0.591E-01 -.199E+02
   0.844E+01 0.692E+01 -.148E+03   -.130E+02 -.737E+01 0.174E+03   0.371E+01 0.359E+00 -.204E+02
   0.128E+02 0.977E+01 -.144E+03   -.178E+02 -.107E+02 0.169E+03   0.402E+01 0.742E+00 -.200E+02
   0.149E+02 0.104E+02 -.150E+03   -.203E+02 -.114E+02 0.175E+03   0.436E+01 0.805E+00 -.202E+02
   0.101E+01 -.150E+02 0.150E+03   0.429E+01 0.161E+02 -.175E+03   -.430E+01 -.912E+00 0.202E+02
   -.887E+01 -.864E+01 0.146E+03   0.138E+02 0.993E+01 -.170E+03   -.401E+01 -.103E+01 0.202E+02
   -.117E+02 -.431E+01 0.148E+03   0.171E+02 0.456E+01 -.173E+03   -.437E+01 -.192E+00 0.203E+02
   -.142E+02 -.809E+01 0.150E+03   0.197E+02 0.850E+01 -.175E+03   -.449E+01 -.326E+00 0.203E+02
   -.255E+02 -.197E+02 0.152E+03   0.297E+02 0.210E+02 -.177E+03   -.338E+01 -.112E+01 0.203E+02
   -.134E+02 -.710E+01 0.144E+03   0.187E+02 0.840E+01 -.169E+03   -.429E+01 -.105E+01 0.202E+02
   -.129E+02 -.652E+01 0.147E+03   0.179E+02 0.692E+01 -.172E+03   -.404E+01 -.314E+00 0.202E+02
   -.132E+02 -.117E+02 0.146E+03   0.184E+02 0.117E+02 -.172E+03   -.422E+01 -.299E-01 0.203E+02
   -.103E+03 0.384E+02 -.581E+01   0.123E+03 -.448E+02 0.932E+01   -.161E+02 0.522E+01 -.283E+01
   -.106E+03 0.407E+02 -.891E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.282E+01
   -.674E+02 0.126E+03 0.441E+02   0.883E+02 -.134E+03 -.414E+02   -.170E+02 0.622E+01 -.218E+01
   -.109E+03 0.419E+02 -.512E+01   0.129E+03 -.488E+02 0.869E+01   -.162E+02 0.561E+01 -.288E+01
   -.109E+03 0.413E+02 -.433E+01   0.129E+03 -.477E+02 0.773E+01   -.163E+02 0.527E+01 -.274E+01
   -.107E+03 0.425E+02 -.903E+01   0.127E+03 -.491E+02 0.125E+02   -.163E+02 0.536E+01 -.277E+01
   -.111E+03 0.443E+02 -.468E+01   0.131E+03 -.512E+02 0.811E+01   -.167E+02 0.558E+01 -.277E+01
   -.109E+03 0.446E+02 -.630E+01   0.129E+03 -.506E+02 0.954E+01   -.162E+02 0.481E+01 -.261E+01
   0.116E+03 -.469E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.472E+01 0.246E+01
   0.110E+03 -.356E+02 0.456E+01   -.129E+03 0.418E+02 -.818E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.395E+02 0.717E+01   -.128E+03 0.461E+02 -.105E+02   0.163E+02 -.538E+01 0.267E+01
   0.107E+03 -.431E+02 0.608E+01   -.128E+03 0.494E+02 -.962E+01   0.163E+02 -.517E+01 0.285E+01
   0.105E+03 -.446E+02 0.936E+01   -.125E+03 0.513E+02 -.129E+02   0.163E+02 -.547E+01 0.283E+01
   0.105E+03 -.391E+02 0.108E+01   -.125E+03 0.465E+02 -.431E+01   0.161E+02 -.598E+01 0.260E+01
   0.106E+03 -.412E+02 0.597E+01   -.127E+03 0.478E+02 -.931E+01   0.163E+02 -.534E+01 0.269E+01
   0.104E+03 -.464E+02 0.436E+01   -.124E+03 0.530E+02 -.791E+01   0.161E+02 -.535E+01 0.286E+01
   -.681E+02 -.564E+02 0.744E+02   0.822E+02 0.625E+02 -.881E+02   -.114E+02 -.501E+01 0.111E+02
   -.722E+02 -.474E+02 0.731E+02   0.860E+02 0.538E+02 -.865E+02   -.112E+02 -.516E+01 0.109E+02
   -.729E+02 -.358E+02 0.721E+02   0.869E+02 0.430E+02 -.859E+02   -.113E+02 -.584E+01 0.112E+02
   -.738E+02 -.485E+02 0.778E+02   0.872E+02 0.555E+02 -.912E+02   -.109E+02 -.569E+01 0.109E+02
   -.763E+02 -.523E+02 0.739E+02   0.899E+02 0.587E+02 -.870E+02   -.111E+02 -.517E+01 0.106E+02
   -.759E+02 -.452E+02 0.740E+02   0.899E+02 0.516E+02 -.878E+02   -.113E+02 -.522E+01 0.111E+02
   -.733E+02 -.447E+02 0.716E+02   0.872E+02 0.514E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.514E+02 0.779E+02   0.881E+02 0.587E+02 -.912E+02   -.114E+02 -.591E+01 0.108E+02
   0.782E+02 0.456E+02 -.725E+02   -.924E+02 -.523E+02 0.861E+02   0.115E+02 0.541E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.731E+02   -.875E+02 -.577E+02 0.866E+02   0.113E+02 0.538E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.559E+02 0.874E+02   0.112E+02 0.552E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.531E+02 0.886E+02   0.110E+02 0.564E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.541E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.743E+02 0.454E+02 -.773E+02   -.882E+02 -.520E+02 0.909E+02   0.112E+02 0.532E+01 -.110E+02
   -.307E+02 -.205E+02 -.153E+02   0.310E+02 0.198E+02 0.159E+02   -.115E+00 0.700E+00 -.332E+00
 -----------------------------------------------------------------------------------------------
   0.162E+00 -.182E+01 0.154E+01   0.249E-12 -.679E-12 -.599E-12   0.339E+00 0.108E+01 -.108E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60202      2.72880      4.97395         0.002207      0.011423     -0.007455
      1.60819     -1.00077     11.88550        -0.002288     -0.001006      0.002242
      1.86149     10.11068      4.95459         0.010219     -0.004406      0.001278
     -0.22824      6.48299     11.87422        -0.009792     -0.005016      0.000566
     10.92768      2.64909      4.99002         0.001097      0.000053      0.000796
      8.95190     -0.96073     11.85001         0.002778      0.008248     -0.004993
      9.09762     10.12694      4.99128        -0.007091     -0.004200      0.001474
      7.20949      6.46050     11.84210         0.013129     -0.006033      0.002626
     -0.06743      1.22666      1.92204        -0.002489     -0.003568      0.005435
     -2.03755     -2.43366      8.79696         0.000426      0.000948     -0.000091
     -1.86920      8.70457      1.87749         0.000449     -0.002032      0.001442
     -3.84719      5.08522      8.77621         0.002206     -0.000074     -0.003479
      7.27385      1.22771      1.92021         0.002306      0.000263      0.001256
      5.29632     -2.40707      8.82127         0.000864      0.000442      0.003690
      5.47008      8.73347      1.89096         0.000806     -0.000464     -0.001503
      3.48355      5.01922      8.76772         0.001975     -0.009038      0.003209
      1.85100     -5.25426     12.34401        -0.001802     -0.001710      0.003552
      2.03427      5.95049      5.47041        -0.000306      0.000461     -0.000811
      0.05590      2.29419     12.33831         0.000189      0.000008     -0.001152
     11.18736     -1.59398      5.45751         0.000371     -0.000357     -0.001668
      9.20385     -5.19838     12.34795        -0.000925      0.001895      0.000158
      9.36294      5.93590      5.46128         0.001673      0.000114     -0.001563
      7.38012      2.28280     12.34174        -0.000582      0.000440     -0.000398
     -0.29707      5.45051      1.41660         0.000404     -0.002458     -0.001868
     -2.27902      1.81222      8.29931         0.001204     -0.000676      0.000545
     -2.12711     12.95677      1.38644        -0.002955     -0.002845     -0.002298
     -4.09182      9.30141      8.30034        -0.000591      0.001109      0.001092
      7.02090      5.44425      1.42772         0.000415     -0.000295     -0.000213
      5.04367      1.78353      8.30142         0.001217     -0.001564     -0.001448
      5.22480     12.96476      1.41859        -0.001736      0.000638      0.000126
      3.24004      9.36221      8.26782         0.002180      0.002584      0.002986
      3.82967      5.40005      1.17274        -0.002266     -0.003487     -0.002357
      1.84210      1.76382      8.06134         0.000228     -0.001228     -0.001695
      2.02936     12.89949      1.17079        -0.001141      0.000391      0.000505
      0.03150      9.28762      8.04124         0.000038      0.001817      0.004543
     11.15965      5.39694      1.16915         0.001842      0.001032     -0.000695
      9.18605      1.74810      8.06211         0.001606      0.001980     -0.001074
      9.34439     12.91594      1.16215        -0.001547      0.000890     -0.002279
      7.36824      9.24449      8.05972        -0.000036      0.000462     -0.000035
     -0.28741     -1.50757      5.71779        -0.000305      0.002144     -0.000277
     -2.26877     -5.17032     12.56628         0.000126     -0.001551      0.002387
     -2.09438      5.99045      5.70370         0.003206      0.003881     -0.001734
     -4.07455      2.33663     12.58281        -0.002539     -0.000953      0.000337
      7.11617     -1.53038      5.71514         0.001551      0.000571      0.000105
      5.03074     -5.17052     12.60358        -0.003618      0.000889      0.004127
      5.22874      5.98497      5.71250         0.003721      0.002000     -0.003527
      3.24876      2.34024     12.58159        -0.000425      0.000791     -0.002838
      3.77057      2.42858      1.05821        -0.002494     -0.003637      0.004642
      1.74532     -1.22363      8.02995        -0.001237     -0.002780     -0.000133
      1.97535      9.92483      1.07313        -0.001052     -0.001118     -0.001005
     -0.01657      6.29907      7.95657         0.001802      0.001026     -0.000236
     11.09628      2.40119      1.08230        -0.000407      0.001190      0.000660
      9.17111     -1.23017      7.96654         0.003599      0.002323     -0.000565
      9.30239      9.92709      1.07398        -0.000679     -0.000725     -0.002048
      7.31473      6.26832      7.95569         0.000606      0.001399     -0.000910
     -0.23109      1.47010      5.80873         0.013114      0.001480     -0.013415
     -2.22307     -2.18922     12.67807         0.006960     -0.001080      0.005938
     -2.04876      8.96895      5.80550         0.005028      0.003777      0.002814
     -4.02374      5.31367     12.67728        -0.000332     -0.001699     -0.001349
      7.09098      1.45134      5.81485         0.001815     -0.000373     -0.001783
      5.09880     -2.19305     12.69117         0.001102     -0.001160     -0.000768
      5.29469      8.96884      5.79822        -0.004388      0.000410      0.002907
      3.29115      5.31738     12.68218        -0.003856     -0.001593     -0.001351
      3.61982     -0.19635      2.67222        -0.004437     -0.002888      0.001146
      1.63143     -3.85305      9.63718        -0.004039     -0.000926      0.004024
      1.83284      7.31791      2.74321         0.004971     -0.002807     -0.000410
     -0.15112      3.69228      9.62334         0.000148     -0.001143     -0.000220
     10.95635     -0.20587      2.74590        -0.004882     -0.004836     -0.007645
      8.98382     -3.84098      9.60569        -0.000583      0.003584      0.000748
      9.15719      7.31528      2.74304         0.000641      0.001721     -0.001224
      7.17411      3.65758      9.62469         0.001708     -0.003309      0.000152
     -0.09169      4.07505      4.13619        -0.002682     -0.000499     -0.001511
     -2.07519      0.42286     11.01237         0.001008     -0.002639     -0.003814
     -1.95451     11.56654      4.10636        -0.007717      0.001447     -0.010411
     -3.87941      7.92421     11.01232        -0.000752     -0.002167      0.000432
      7.22730      4.06265      4.14467        -0.003561      0.001084     -0.001715
      5.24717      0.41388     11.02062         0.000029      0.001164     -0.000853
      5.48077     11.57346      4.12500         0.001478      0.002863      0.002119
      3.40085      7.93239     11.02935        -0.002714      0.002089      0.003099
     -1.79943     -1.97683      5.84125        -0.000377     -0.000154     -0.003081
     -3.79773     -5.62017     12.70033        -0.000099      0.000844     -0.001397
     -3.61947      5.54721      5.84163         0.001725      0.001129     -0.001119
     -5.60155      1.89613     12.71924         0.000275      0.000162     -0.000911
      5.59895     -2.02197      5.87482         0.000896      0.002025      0.003417
      3.51669     -5.63713     12.73497        -0.003578      0.001413      0.003301
      3.70008      5.54747      5.85370        -0.002031     -0.001244     -0.001198
      1.72294      1.90021     12.71915        -0.000048     -0.000268     -0.000957
      5.35584      5.83942      1.03769         0.001095     -0.003445      0.003020
      3.37564      2.17826      7.92437         0.002938      0.000457     -0.001403
      3.55274     13.34689      1.04564        -0.003152      0.000137      0.000803
      1.56764      9.70985      7.91305         0.000258      0.003204      0.006424
     12.68540      5.84058      1.03314         0.000328      0.001840     -0.001291
     10.70559      2.20738      7.91217         0.002680      0.001385     -0.001802
     10.86779     13.36584      1.00923        -0.001965      0.000079     -0.004118
      8.89148      9.69140      7.92539        -0.000373     -0.000764     -0.001262
      3.88620      1.36565      2.28827        -0.003815     -0.002553      0.004144
      1.83505     -2.26294      9.26506        -0.002755      0.000157      0.000384
      2.10055      8.88271      2.31263         0.001217     -0.001778     -0.002408
      0.10272      5.26420      9.20425        -0.000441      0.000628     -0.002327
     11.22377      1.36199      2.31939        -0.000395      0.000055      0.000819
      9.28385     -2.28267      9.20154         0.006014      0.003643      0.000879
      9.41993      8.88233      2.31260        -0.002143      0.001430     -0.001481
      7.44064      5.22153      9.19142         0.000484     -0.000267     -0.000159
     -0.34788      2.50799      4.56563        -0.001907      0.001193      0.002864
     -2.34079     -1.14341     11.44189         0.000559     -0.000466     -0.001191
     -2.18733     10.01696      4.56076         0.002280      0.001500      0.003139
     -4.15966      6.36346     11.44645         0.000050     -0.000366     -0.001446
      6.96582      2.49609      4.57755         0.001388      0.000179     -0.001227
      4.97377     -1.15005     11.45298         0.000033      0.001363      0.000247
      5.18767     10.01423      4.55981        -0.000579     -0.001527     -0.000276
      3.17842      6.37493     11.43787        -0.003068      0.000564     -0.002323
      5.03338      2.33183      0.10954        -0.003029     -0.008841      0.003680
      3.05178     -1.34169      7.11644        -0.000997     -0.004956      0.001660
      3.23476      9.86131      0.11127        -0.000949      0.000490     -0.002326
      1.25164      6.22382      7.00366         0.001697     -0.000452      0.000173
     12.34596      2.28659      0.09973         0.001029      0.000741     -0.000861
     10.41909     -1.32681      6.99591         0.001545      0.002011     -0.000954
     10.56429      9.84514      0.11576        -0.000410      0.001322     -0.000044
      8.56991      6.20031      6.98956        -0.001169     -0.000667      0.000647
     -1.48885      1.54676      6.76950        -0.005053     -0.000366      0.006984
     -3.48399     -2.12041     13.64012        -0.002773     -0.003568     -0.001832
     -3.30505      9.04972      6.76642        -0.000913      0.003978      0.001243
     -5.28891      5.38435     13.63314        -0.002211     -0.001855     -0.001538
      5.82129      1.51033      6.76603         0.002592     -0.001865     -0.001772
      3.84563     -2.12423     13.65873        -0.000141      0.001871      0.000508
      4.02636      9.06411      6.75292        -0.000090      0.000506      0.001383
      2.02943      5.41407     13.63376        -0.002247     -0.002506     -0.000391
      4.85462     -1.08504      2.12035        -0.003321     -0.001540      0.000512
      2.87797     -4.67419      8.97376        -0.002962     -0.002528      0.005470
      3.05893      6.44413      2.12191         0.001321     -0.000571      0.005034
      1.08715      2.83902      8.98862         0.000781     -0.001709      0.000917
     12.18315     -1.07375      2.11510         0.001203      0.001230     -0.000514
     10.19314     -4.74705      9.00868         0.000316      0.001101     -0.001472
     10.38408      6.43908      2.11790         0.000533      0.001339     -0.000165
      8.40466      2.78189      9.01443         0.003021      0.002283     -0.001036
     -1.32265      4.94373      4.75641         0.001259      0.004716     -0.001690
     -3.30728      1.28811     11.63596        -0.000119     -0.003434      0.000145
     -3.09707     12.49076      4.77130         0.000627      0.001101     -0.000497
     -5.10214      8.81280     11.62644        -0.001524     -0.001137      0.003293
      5.99427      4.93002      4.76891        -0.000101     -0.000679     -0.001278
      4.02190      1.29559     11.63397        -0.000010      0.001526     -0.004190
      4.27925     12.47495      4.75555        -0.004103     -0.001128      0.002449
      2.20699      8.81303     11.65240        -0.000877     -0.003174      0.002032
      3.68709     -0.20714      4.29709        -0.003634     -0.002669      0.002299
      1.73475     -3.92554     11.22897        -0.005195     -0.000176      0.004772
      1.91956      7.27915      4.34294        -0.001136      0.000816      0.000718
     -0.06100      3.63294     11.22098         0.000073      0.000005     -0.000694
     11.04433     -0.25931      4.34220        -0.000438      0.000458      0.001482
      9.03399     -3.90782     11.20760        -0.000639      0.000177      0.000320
      9.24534      7.27057      4.34112         0.001239     -0.000752      0.002254
      7.25121      3.61904     11.22408        -0.001288      0.000134     -0.002806
     -0.17415      4.11569      2.53680         0.001403     -0.002771      0.002454
     -2.15716      0.47422      9.41443        -0.000030     -0.001450      0.001657
     -2.02371     11.62937      2.51809        -0.004374     -0.002253      0.001579
     -3.95956      7.96536      9.41498        -0.001347     -0.000256     -0.001069
      7.13632      4.10735      2.54638         0.000975      0.000864      0.000666
      5.16614      0.45069      9.42116         0.000566      0.000057     -0.001845
      5.37931     11.62593      2.52887        -0.002323     -0.001083      0.000608
      3.40066      8.03705      9.43119         0.001341      0.003607      0.002452
      3.66906      3.88939      1.75803        -0.001854      0.000226      0.003330
      1.65402      0.26389      8.66853         0.000052      0.000478     -0.002220
      1.85958     11.39765      1.76280        -0.001125     -0.002229     -0.000539
     -0.13204      7.78108      8.62777         0.002513     -0.000234      0.001618
     11.01571      3.88015      1.74373         0.002628      0.001076      0.000104
      9.06112      0.23761      8.65264         0.000954      0.001767     -0.001367
      9.19808     11.40742      1.74500        -0.001643      0.000555     -0.002353
      7.20198      7.73877      8.64824        -0.000472      0.001796     -0.000637
     -0.12211     -0.00587      5.12659         0.000415      0.003050      0.004980
     -2.12092     -3.66131     11.98515         0.003147     -0.001746     -0.000242
     -1.93322      7.50200      5.11949         0.002004      0.004725     -0.000558
     -3.90819      3.84398     11.99555         0.000291     -0.002856     -0.000653
      7.20734     -0.02177      5.12548         0.002624     -0.001275     -0.001306
      5.20105     -3.67161     12.00923        -0.001223      0.004701      0.000147
      5.38830      7.49289      5.12572         0.000477     -0.001122      0.000378
      3.40278      3.85248     11.99328        -0.002155      0.001750     -0.003537
      1.31268      4.54393      4.73251         0.002283      0.002086     -0.000540
     -0.66946      0.88826     11.60534         0.001345      0.000409      0.001076
     -0.49590     11.99627      4.67749         0.004596      0.002721     -0.006364
     -2.47058      8.37405     11.61125        -0.000564      0.000484     -0.000400
      8.63582      4.52895      4.72920         0.001828      0.001078      0.001505
      6.65734      0.87412     11.60781        -0.001182     -0.000007     -0.000852
      6.89291     12.02107      4.71656        -0.002172      0.001034      0.000392
      4.83884      8.41240     11.59443        -0.000010      0.000226      0.002626
      2.21004     -0.67650      2.12406        -0.003255     -0.003589     -0.000707
      0.23456     -4.33208      9.03818        -0.003087     -0.000167      0.003289
      0.42387      6.85563      2.15533         0.001037     -0.001891     -0.003144
     -1.55433      3.21963      9.03239         0.000635     -0.000698     -0.000021
      9.54752     -0.66290      2.15242         0.002311      0.000692     -0.000112
      7.56798     -4.28067      9.01141         0.003027      0.006639     -0.003398
      7.74723      6.85077      2.15936         0.004266      0.002748      0.001785
      5.76793      3.19261      9.03005         0.003048     -0.001028     -0.002084
      1.17137      1.76980      6.57713        -0.000531      0.001903     -0.000615
     -0.82447     -1.88801     13.45200        -0.001987     -0.001614      0.002831
     -0.64697      9.31086      6.55821         0.000375      0.003132      0.005450
     -2.62980      5.63251     13.45439        -0.001415     -0.001924     -0.000153
      8.48577      1.75674      6.59025         0.001947      0.003530     -0.001206
      6.50475     -1.89008     13.44972         0.000755      0.000400     -0.001124
      6.68498      9.27210      6.58166         0.000085      0.000214     -0.000151
      4.68688      5.64899     13.44194        -0.003872      0.001561     -0.001117
      2.37277      2.11299      0.29197        -0.002606      0.000822      0.001992
      0.39018     -1.53436      7.19758        -0.001034     -0.000362     -0.001037
      0.57558      9.61677      0.30545        -0.000883     -0.001980      0.000179
     -1.40781      5.97718      7.18124         0.002805      0.000866     -0.000810
      9.69766      2.09420      0.31405         0.000195      0.001197      0.001635
      7.77639     -1.54065      7.19673         0.004896      0.001625      0.000892
      7.90310      9.62621      0.30105         0.000665      0.000905     -0.003478
      5.91122      5.96279      7.19167         0.001301     -0.001082      0.000297
      3.85295     -1.58079      5.49196         0.000756     -0.001786      0.001393
 -----------------------------------------------------------------------------------
    total drift:                               -0.005670     -0.079934     -0.001968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19329768 eV

  energy  without entropy=    -2095.16508820  energy(sigma->0) =    -2095.17919294

 d Force = 0.1078519E-03[ 0.937E-04, 0.122E-03]  d Energy = 0.1103869E-03-0.253E-05
 d Force =-0.1068385E-01[-0.108E-01,-0.106E-01]  d Ewald  =-0.1068350E-01-0.354E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9344: real time      2.9470


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.204E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1583
 eigenvalue spectrum of G is  3.3195  0.0777  0.0777


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0799
    FEWALD:  cpu time      0.0124: real time      0.0128
    ORTHCH:  cpu time      0.7374: real time      0.7408
    POTLOK:  cpu time      2.9365: real time      2.9484
    EDDIAG:  cpu time     82.9407: real time     83.3700
    CHARGE:  cpu time      0.2561: real time      0.2572
 writing wavefunctions
     LOOP+:  cpu time   1677.3701: real time   1693.5085


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2413: real time      0.2425
    SETDIJ:  cpu time      2.6933: real time      2.7048
    TRIAL :  cpu time     86.1073: real time     86.6825
    CORREC:  cpu time     86.2509: real time     86.7953
    CHARGE:  cpu time      0.2590: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.5666: real time    176.7004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1349861E-03  (-0.1013516E-03)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857721 magnetization       3.5726318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59335910
  -Hartree energ DENC   =    -27113.66909465
  -exchange      EXHF   =      4799.98787208
  -V(xc)+E(xc)   XCENC  =      1967.01380995
  PAW double counting   =    318909.32405235  -318031.81307984
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19287224
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19316183 eV

  energy without entropy =    -2095.16495235  energy(sigma->0) =    -2095.17905709
  exchange ACFDT corr.  =        -0.62390126  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2464
    SETDIJ:  cpu time      2.6960: real time      2.7077
    TRIAL :  cpu time     86.0069: real time     86.4430
    CORREC:  cpu time     86.4083: real time     86.8604
    CHARGE:  cpu time      0.2603: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    175.6178: real time    176.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019021E-03  (-0.1783041E-04)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9858144 magnetization       3.5726531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59335910
  -Hartree energ DENC   =    -27113.66562748
  -exchange      EXHF   =      4799.98777301
  -V(xc)+E(xc)   XCENC  =      1967.01374471
  PAW double counting   =    318908.04174534  -318030.52983782
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19721202
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19326373 eV

  energy without entropy =    -2095.16505426  energy(sigma->0) =    -2095.17915900
  exchange ACFDT corr.  =        -0.62389262  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2471
    SETDIJ:  cpu time      2.6881: real time      2.6985
    TRIAL :  cpu time     95.1461: real time     95.6537
    CORREC:  cpu time     86.3671: real time     86.7957
    CHARGE:  cpu time      0.2616: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    184.7212: real time    185.6718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1783497E-04  (-0.3489115E-05)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9858036 magnetization       3.5726532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59335910
  -Hartree energ DENC   =    -27113.67012446
  -exchange      EXHF   =      4799.98804792
  -V(xc)+E(xc)   XCENC  =      1967.01389727
  PAW double counting   =    318908.56169666  -318031.05062292
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19232655
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19328157 eV

  energy without entropy =    -2095.16507209  energy(sigma->0) =    -2095.17917683
  exchange ACFDT corr.  =        -0.62390198  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2437
    SETDIJ:  cpu time      2.6900: real time      2.7014
    TRIAL :  cpu time     86.6957: real time     87.1309
    CORREC:  cpu time     86.6555: real time     87.1224
    CHARGE:  cpu time      0.2611: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    176.5457: real time    177.4647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3485042E-05  (-0.7880115E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857942 magnetization       3.5726546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59335910
  -Hartree energ DENC   =    -27113.66949346
  -exchange      EXHF   =      4799.98805436
  -V(xc)+E(xc)   XCENC  =      1967.01388200
  PAW double counting   =    318908.77326155  -318031.26199803
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19314199
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19328505 eV

  energy without entropy =    -2095.16507558  energy(sigma->0) =    -2095.17918032
  exchange ACFDT corr.  =        -0.62390916  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2457: real time      0.2472
    SETDIJ:  cpu time      2.6962: real time      2.7073
    TRIAL :  cpu time     86.6812: real time     87.1315
    CORREC:  cpu time     86.3177: real time     86.7697
    EDDIAG:  cpu time     82.9387: real time     83.3710
    CHARGE:  cpu time      0.3119: real time      0.3134
    --------------------------------------------
      LOOP:  cpu time    259.2059: real time    260.5566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7859253E-06  (-0.2377533E-06)
 number of electron    1124.0000017 magnetization       4.9999988
 augmentation part      141.9857958 magnetization       3.5726568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.59335910
  -Hartree energ DENC   =    -27113.66923638
  -exchange      EXHF   =      4799.98810168
  -V(xc)+E(xc)   XCENC  =      1967.01387520
  PAW double counting   =    318908.78902564  -318031.27768354
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19348526
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19328584 eV

  energy without entropy =    -2095.16507636  energy(sigma->0) =    -2095.17918110
  exchange ACFDT corr.  =        -0.62391390  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9521


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2705       2  -5.0986       3  -5.2809       4  -5.1668       5  -5.1299
       6  -5.1740       7  -5.1365       8  -5.2696       9  -5.2536      10  -5.1527
      11  -5.1706      12  -5.0965      13  -5.1932      14  -5.2079      15  -5.1147
      16  -5.2701      17 -70.7251      18 -70.7500      19 -70.6992      20 -70.7316
      21 -71.1991      22 -70.6961      23 -70.7084      24 -70.7336      25 -70.6934
      26 -70.8884      27 -70.7351      28 -70.7023      29 -70.7402      30 -70.7817
      31 -71.0741      32 -81.9821      33 -82.0303      34 -82.0860      35 -82.0959
      36 -82.0053      37 -81.9671      38 -82.0281      39 -82.0201      40 -82.0973
      41 -82.0785      42 -81.9732      43 -81.9518      44 -82.0672      45 -82.1524
      46 -81.9916      47 -81.9823      48 -82.0569      49 -82.1342      50 -81.9673
      51 -81.9912      52 -82.1392      53 -81.9934      54 -81.9566      55 -81.9626
      56 -81.9814      57 -81.9796      58 -82.0879      59 -82.0162      60 -82.0010
      61 -81.9865      62 -82.0451      63 -82.1249      64 -82.0193      65 -81.6576
      66 -81.6298      67 -81.6214      68 -81.6588      69 -81.8186      70 -81.6087
      71 -81.6228      72 -81.6289      73 -81.5785      74 -82.0576      75 -81.6575
      76 -81.6189      77 -81.6249      78 -81.6657      79 -82.2773      80 -63.4567
      81 -63.6230      82 -63.3789      83 -63.3929      84 -63.8162      85 -63.5171
      86 -63.4352      87 -63.3828      88 -63.3962      89 -63.4485      90 -63.4796
      91 -63.5990      92 -63.4222      93 -63.3801      94 -63.4977      95 -63.4276
      96 -64.5088      97 -64.3295      98 -64.2409      99 -64.2368     100 -64.3109
     101 -64.3604     102 -64.2163     103 -64.2357     104 -64.2426     105 -64.2101
     106 -64.5584     107 -64.2741     108 -64.2419     109 -64.2473     110 -64.2956
     111 -64.6580     112 -63.3813     113 -63.8641     114 -63.2989     115 -63.3435
     116 -63.7169     117 -63.3464     118 -63.2943     119 -63.2979     120 -63.3063
     121 -63.3306     122 -63.3754     123 -63.4159     124 -63.3498     125 -63.3079
     126 -63.4838     127 -63.4055     128 -64.3892     129 -64.1989     130 -64.1227
     131 -64.1487     132 -64.1598     133 -64.2377     134 -64.1235     135 -64.1089
     136 -64.1119     137 -64.0831     138 -64.4312     139 -64.1865     140 -64.1292
     141 -64.1177     142 -64.2084     143 -64.5634     144 -64.2944     145 -63.1037
     146 -63.1164     147 -63.0820     148 -63.1142     149 -63.4462     150 -63.0640
     151 -63.0957     152 -63.1042     153 -63.0477     154 -63.4029     155 -63.1058
     156 -63.0788     157 -63.1015     158 -63.1295     159 -64.0928     160 -64.1834
     161 -64.2618     162 -64.1778     163 -64.1765     164 -64.2221     165 -64.1459
     166 -64.1382     167 -64.1532     168 -64.2017     169 -64.1704     170 -64.1641
     171 -64.1295     172 -64.2161     173 -64.2181     174 -64.1578     175 -64.2003
     176 -63.1004     177 -63.0375     178 -64.3562     179 -63.1254     180 -63.0617
     181 -63.0769     182 -63.1189     183 -64.5845     184 -63.3970     185 -63.1059
     186 -63.0891     187 -63.0592     188 -63.1174     189 -63.3465     190 -63.0508
     191 -63.0997     192 -64.2409     193 -64.2143     194 -64.3064     195 -64.2939
     196 -64.2193     197 -64.2149     198 -64.2634     199 -64.3069     200 -64.2996
     201 -64.3770     202 -64.1933     203 -64.2014     204 -64.3714     205 -64.2797
     206 -64.1939     207 -64.2094     208 -42.6997



 E-fermi :  -1.2453     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2269186537

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8144      1.00000
      2     -23.7513      1.00000
      3     -23.7172      1.00000
      4     -23.6960      1.00000
      5     -23.5931      1.00000
      6     -23.5839      1.00000
      7     -23.5552      1.00000
      8     -23.5503      1.00000
      9     -23.4652      1.00000
     10     -23.3747      1.00000
     11     -23.3373      1.00000
     12     -23.2869      1.00000
     13     -23.2713      1.00000
     14     -23.2543      1.00000
     15     -23.2464      1.00000
     16     -23.2253      1.00000
     17     -23.0492      1.00000
     18     -23.0284      1.00000
     19     -23.0124      1.00000
     20     -22.9967      1.00000
     21     -22.9896      1.00000
     22     -22.9835      1.00000
     23     -22.9623      1.00000
     24     -22.9579      1.00000
     25     -22.9519      1.00000
     26     -22.9455      1.00000
     27     -22.9305      1.00000
     28     -22.9265      1.00000
     29     -22.7011      1.00000
     30     -22.6200      1.00000
     31     -22.5770      1.00000
     32     -22.5488      1.00000
     33     -22.4486      1.00000
     34     -22.3989      1.00000
     35     -22.3681      1.00000
     36     -22.3445      1.00000
     37     -22.3390      1.00000
     38     -22.3367      1.00000
     39     -22.3157      1.00000
     40     -22.3101      1.00000
     41     -22.2979      1.00000
     42     -22.2892      1.00000
     43     -22.2750      1.00000
     44     -22.2609      1.00000
     45     -22.1373      1.00000
     46     -21.9733      1.00000
     47     -21.9378      1.00000
     48     -21.9060      1.00000
     49     -21.8621      1.00000
     50     -21.8558      1.00000
     51     -21.8533      1.00000
     52     -21.8285      1.00000
     53     -21.8208      1.00000
     54     -21.8175      1.00000
     55     -21.8157      1.00000
     56     -21.8135      1.00000
     57     -21.8065      1.00000
     58     -21.8002      1.00000
     59     -21.7971      1.00000
     60     -21.7904      1.00000
     61     -21.7866      1.00000
     62     -21.7781      1.00000
     63     -21.7609      1.00000
     64     -21.7541      1.00000
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    658      10.3171      0.00000
    659      10.3241      0.00000
    660      10.3298      0.00000
    661      10.3417      0.00000
    662      10.3577      0.00000
    663      10.3805      0.00000
    664      10.3868      0.00000
    665      10.4090      0.00000
    666      10.4182      0.00000
    667      10.4956      0.00000
    668      10.5185      0.00000
    669      10.5335      0.00000
    670      10.5531      0.00000
    671      10.5558      0.00000
    672      10.5588      0.00000
    673      10.5650      0.00000
    674      10.5887      0.00000
    675      10.6017      0.00000
    676      10.6082      0.00000
    677      10.6430      0.00000
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    680      10.6928      0.00000
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    683      10.7460      0.00000
    684      10.7559      0.00000
    685      10.8051      0.00000
    686      10.8618      0.00000
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    692      10.9520      0.00000
    693      10.9607      0.00000
    694      10.9989      0.00000
    695      11.0111      0.00000
    696      11.0159      0.00000
    697      11.0250      0.00000
    698      11.0416      0.00000
    699      11.1069      0.00000
    700      11.1740      0.00000
    701      11.1771      0.00000
    702      11.1932      0.00000
    703      11.2036      0.00000
    704      11.2149      0.00000
    705      11.2324      0.00000
    706      11.2593      0.00000
    707      11.2713      0.00000
    708      11.3027      0.00000
    709      11.3455      0.00000
    710      11.3679      0.00000
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    712      11.4107      0.00000
    713      11.4219      0.00000
    714      11.4245      0.00000
    715      11.4664      0.00000
    716      11.4808      0.00000
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    718      11.5117      0.00000
    719      11.5263      0.00000
    720      11.5341      0.00000
    721      11.5467      0.00000
    722      11.5969      0.00000
    723      11.6016      0.00000
    724      11.6210      0.00000
    725      11.6373      0.00000
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    727      11.6664      0.00000
    728      11.6872      0.00000
    729      11.7361      0.00000
    730      11.7482      0.00000
    731      11.8062      0.00000
    732      11.8120      0.00000
    733      11.8378      0.00000
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    735      11.8522      0.00000
    736      11.8549      0.00000
    737      11.8643      0.00000
    738      11.8734      0.00000
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    745      11.9911      0.00000
    746      12.0008      0.00000
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    750      12.0389      0.00000
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    755      12.1218      0.00000
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    765      12.2453      0.00000
    766      12.2665      0.00000
    767      12.2794      0.00000
    768      12.3443      0.00000
 Fermi energy:        -1.2453323236

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7802      1.00000
      2     -23.7478      1.00000
      3     -23.7187      1.00000
      4     -23.6905      1.00000
      5     -23.5868      1.00000
      6     -23.5823      1.00000
      7     -23.5551      1.00000
      8     -23.5461      1.00000
      9     -23.4138      1.00000
     10     -23.3829      1.00000
     11     -23.3421      1.00000
     12     -23.2840      1.00000
     13     -23.2646      1.00000
     14     -23.2504      1.00000
     15     -23.2427      1.00000
     16     -23.2214      1.00000
     17     -23.0402      1.00000
     18     -23.0213      1.00000
     19     -23.0053      1.00000
     20     -22.9990      1.00000
     21     -22.9921      1.00000
     22     -22.9790      1.00000
     23     -22.9601      1.00000
     24     -22.9538      1.00000
     25     -22.9492      1.00000
     26     -22.9419      1.00000
     27     -22.9275      1.00000
     28     -22.9215      1.00000
     29     -22.6369      1.00000
     30     -22.6148      1.00000
     31     -22.5775      1.00000
     32     -22.5435      1.00000
     33     -22.4313      1.00000
     34     -22.3828      1.00000
     35     -22.3596      1.00000
     36     -22.3415      1.00000
     37     -22.3328      1.00000
     38     -22.3326      1.00000
     39     -22.3115      1.00000
     40     -22.3085      1.00000
     41     -22.2998      1.00000
     42     -22.2873      1.00000
     43     -22.2745      1.00000
     44     -22.2522      1.00000
     45     -21.9646      1.00000
     46     -21.9449      1.00000
     47     -21.9122      1.00000
     48     -21.8630      1.00000
     49     -21.8606      1.00000
     50     -21.8490      1.00000
     51     -21.8369      1.00000
     52     -21.8209      1.00000
     53     -21.8184      1.00000
     54     -21.8169      1.00000
     55     -21.8136      1.00000
     56     -21.8074      1.00000
     57     -21.7997      1.00000
     58     -21.7971      1.00000
     59     -21.7902      1.00000
     60     -21.7865      1.00000
     61     -21.7776      1.00000
     62     -21.7582      1.00000
     63     -21.7492      1.00000
     64     -21.7439      1.00000
     65     -21.7378      1.00000
     66     -21.7341      1.00000
     67     -21.6062      1.00000
     68     -21.5731      1.00000
     69     -21.5372      1.00000
     70     -21.4889      1.00000
     71     -21.4679      1.00000
     72     -21.4449      1.00000
     73     -21.4242      1.00000
     74     -21.4128      1.00000
     75     -21.3813      1.00000
     76     -21.3705      1.00000
     77     -21.3650      1.00000
     78     -21.3238      1.00000
     79     -21.3230      1.00000
     80     -21.2881      1.00000
     81     -21.2846      1.00000
     82     -21.2738      1.00000
     83     -21.2459      1.00000
     84     -21.2224      1.00000
     85     -21.1638      1.00000
     86     -21.1615      1.00000
     87     -21.1406      1.00000
     88     -21.1219      1.00000
     89     -21.0961      1.00000
     90     -21.0775      1.00000
     91     -21.0675      1.00000
     92     -21.0627      1.00000
     93     -21.0452      1.00000
     94     -21.0427      1.00000
     95     -21.0102      1.00000
     96     -21.0009      1.00000
     97     -20.9963      1.00000
     98     -20.9816      1.00000
     99     -20.9751      1.00000
    100     -20.9726      1.00000
    101     -20.9701      1.00000
    102     -20.9606      1.00000
    103     -20.9532      1.00000
    104     -20.9447      1.00000
    105     -20.9163      1.00000
    106     -20.9154      1.00000
    107     -20.9134      1.00000
    108     -20.8975      1.00000
    109     -20.8935      1.00000
    110     -20.8836      1.00000
    111     -20.8786      1.00000
    112     -20.8722      1.00000
    113     -20.8702      1.00000
    114     -20.8343      1.00000
    115     -20.8284      1.00000
    116     -20.8221      1.00000
    117     -20.7327      1.00000
    118     -20.7271      1.00000
    119     -20.6954      1.00000
    120     -20.6858      1.00000
    121     -20.6553      1.00000
    122     -20.6494      1.00000
    123     -20.5445      1.00000
    124     -20.5421      1.00000
    125     -20.5208      1.00000
    126     -20.5146      1.00000
    127     -20.4832      1.00000
    128     -20.4755      1.00000
    129     -13.5586      1.00000
    130     -13.5532      1.00000
    131     -13.5482      1.00000
    132     -13.5412      1.00000
    133     -13.5313      1.00000
    134     -13.5303      1.00000
    135     -13.5225      1.00000
    136     -13.5169      1.00000
    137     -13.5120      1.00000
    138     -13.5002      1.00000
    139     -13.4974      1.00000
    140     -13.4897      1.00000
    141     -13.4853      1.00000
    142     -13.4829      1.00000
    143     -13.4762      1.00000
    144     -13.4750      1.00000
    145     -13.4616      1.00000
    146     -13.4576      1.00000
    147     -13.4549      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4482      1.00000
    151     -13.4350      1.00000
    152     -13.4293      1.00000
    153     -13.4253      1.00000
    154     -13.4240      1.00000
    155     -13.4183      1.00000
    156     -13.4160      1.00000
    157     -13.4082      1.00000
    158     -13.4073      1.00000
    159     -13.3947      1.00000
    160     -13.3944      1.00000
    161     -13.3904      1.00000
    162     -13.3851      1.00000
    163     -13.3847      1.00000
    164     -13.3797      1.00000
    165     -13.3761      1.00000
    166     -13.3738      1.00000
    167     -13.3711      1.00000
    168     -13.3706      1.00000
    169     -13.3557      1.00000
    170     -13.3531      1.00000
    171     -13.3504      1.00000
    172     -13.3373      1.00000
    173     -13.3343      1.00000
    174     -13.3205      1.00000
    175     -13.3045      1.00000
    176     -13.3006      1.00000
    177     -11.5687      1.00000
    178     -11.4564      1.00000
    179     -11.3791      1.00000
    180     -11.3417      1.00000
    181     -10.9571      1.00000
    182     -10.9409      1.00000
    183     -10.8283      1.00000
    184     -10.8168      1.00000
    185     -10.8093      1.00000
    186     -10.7714      1.00000
    187     -10.7130      1.00000
    188     -10.6985      1.00000
    189     -10.6567      1.00000
    190     -10.5913      1.00000
    191     -10.5494      1.00000
    192     -10.4919      1.00000
    193     -10.1666      1.00000
    194     -10.1223      1.00000
    195     -10.0954      1.00000
    196     -10.0563      1.00000
    197     -10.0334      1.00000
    198      -9.9950      1.00000
    199      -9.9507      1.00000
    200      -9.9072      1.00000
    201      -9.8361      1.00000
    202      -9.8136      1.00000
    203      -9.7732      1.00000
    204      -9.7674      1.00000
    205      -9.2570      1.00000
    206      -9.0578      1.00000
    207      -8.9876      1.00000
    208      -8.9579      1.00000
    209      -8.9157      1.00000
    210      -8.8863      1.00000
    211      -8.8290      1.00000
    212      -8.8226      1.00000
    213      -8.7956      1.00000
    214      -8.7827      1.00000
    215      -8.7642      1.00000
    216      -8.6653      1.00000
    217      -8.6170      1.00000
    218      -8.4768      1.00000
    219      -8.4174      1.00000
    220      -8.3728      1.00000
    221      -8.2189      1.00000
    222      -8.1881      1.00000
    223      -8.1317      1.00000
    224      -8.0766      1.00000
    225      -8.0372      1.00000
    226      -8.0076      1.00000
    227      -7.9865      1.00000
    228      -7.9690      1.00000
    229      -7.9632      1.00000
    230      -7.9122      1.00000
    231      -7.9038      1.00000
    232      -7.8876      1.00000
    233      -7.8593      1.00000
    234      -7.8390      1.00000
    235      -7.8216      1.00000
    236      -7.8099      1.00000
    237      -7.7853      1.00000
    238      -7.7761      1.00000
    239      -7.7206      1.00000
    240      -7.7130      1.00000
    241      -7.6927      1.00000
    242      -7.6855      1.00000
    243      -7.6322      1.00000
    244      -7.5883      1.00000
    245      -7.5580      1.00000
    246      -7.5478      1.00000
    247      -7.5264      1.00000
    248      -7.4983      1.00000
    249      -7.4735      1.00000
    250      -7.4568      1.00000
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    253      -7.3612      1.00000
    254      -7.3529      1.00000
    255      -7.3220      1.00000
    256      -7.2663      1.00000
    257      -7.1174      1.00000
    258      -6.9991      1.00000
    259      -6.8719      1.00000
    260      -6.8443      1.00000
    261      -6.8021      1.00000
    262      -6.7887      1.00000
    263      -6.7789      1.00000
    264      -6.7672      1.00000
    265      -6.7567      1.00000
    266      -6.7394      1.00000
    267      -6.7199      1.00000
    268      -6.6965      1.00000
    269      -6.6787      1.00000
    270      -6.6617      1.00000
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    276      -6.5442      1.00000
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    279      -6.4872      1.00000
    280      -6.4685      1.00000
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    286      -6.3642      1.00000
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    294      -6.1654      1.00000
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    296      -6.1431      1.00000
    297      -6.1266      1.00000
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    300      -6.0569      1.00000
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    304      -5.9811      1.00000
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    315      -5.5120      1.00000
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    320      -5.3684      1.00000
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    474      -3.0906      1.00000
    475      -3.0784      1.00000
    476      -3.0621      1.00000
    477      -3.0535      1.00000
    478      -3.0448      1.00000
    479      -3.0293      1.00000
    480      -3.0195      1.00000
    481      -3.0155      1.00000
    482      -3.0088      1.00000
    483      -2.9991      1.00000
    484      -2.9878      1.00000
    485      -2.9691      1.00000
    486      -2.9657      1.00000
    487      -2.9422      1.00000
    488      -2.9209      1.00000
    489      -2.9050      1.00000
    490      -2.8940      1.00000
    491      -2.8826      1.00000
    492      -2.8706      1.00000
    493      -2.8503      1.00000
    494      -2.8462      1.00000
    495      -2.8341      1.00000
    496      -2.8322      1.00000
    497      -2.8182      1.00000
    498      -2.8070      1.00000
    499      -2.8009      1.00000
    500      -2.7923      1.00000
    501      -2.7631      1.00000
    502      -2.7600      1.00000
    503      -2.7501      1.00000
    504      -2.7418      1.00000
    505      -2.7292      1.00000
    506      -2.7203      1.00000
    507      -2.7151      1.00000
    508      -2.7065      1.00000
    509      -2.6934      1.00000
    510      -2.6677      1.00000
    511      -2.6535      1.00000
    512      -2.6381      1.00000
    513      -2.6302      1.00000
    514      -2.6177      1.00000
    515      -2.6069      1.00000
    516      -2.5816      1.00000
    517      -2.5717      1.00000
    518      -2.5593      1.00000
    519      -2.5434      1.00000
    520      -2.5376      1.00000
    521      -2.5272      1.00000
    522      -2.5228      1.00000
    523      -2.5090      1.00000
    524      -2.5026      1.00000
    525      -2.4882      1.00000
    526      -2.4791      1.00000
    527      -2.4551      1.00000
    528      -2.4477      1.00000
    529      -2.4373      1.00000
    530      -2.4290      1.00000
    531      -2.4228      1.00000
    532      -2.3910      1.00000
    533      -2.3873      1.00000
    534      -2.3742      1.00000
    535      -2.3217      1.00000
    536      -2.3114      1.00000
    537      -2.3030      1.00000
    538      -2.2909      1.00000
    539      -2.2746      1.00000
    540      -2.2366      1.00000
    541      -2.2202      1.00000
    542      -2.2002      1.00000
    543      -2.1841      1.00000
    544      -2.1534      1.00000
    545      -2.1062      1.00000
    546      -2.0869      1.00000
    547      -2.0798      1.00000
    548      -1.9973      1.00000
    549      -1.9854      1.00000
    550      -1.9313      1.00000
    551      -1.9224      1.00000
    552      -1.9014      1.00000
    553      -1.8920      1.00000
    554      -1.8858      1.00000
    555      -1.8752      1.00000
    556      -1.8504      1.00000
    557      -1.8328      1.00000
    558      -1.7811      1.00000
    559      -1.7663      1.00000
    560      -1.2452      0.50000
    561       3.9918      0.00000
    562       4.0469      0.00000
    563       4.4550      0.00000
    564       4.4943      0.00000
    565       4.6262      0.00000
    566       5.8325      0.00000
    567       7.0609      0.00000
    568       7.1423      0.00000
    569       7.1595      0.00000
    570       7.1848      0.00000
    571       7.2153      0.00000
    572       7.2543      0.00000
    573       7.3148      0.00000
    574       7.3932      0.00000
    575       7.4242      0.00000
    576       7.5375      0.00000
    577       7.5560      0.00000
    578       7.5689      0.00000
    579       7.9470      0.00000
    580       8.2903      0.00000
    581       8.3475      0.00000
    582       8.3921      0.00000
    583       8.4000      0.00000
    584       8.4245      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5635      0.00000
    588       8.5746      0.00000
    589       8.6038      0.00000
    590       8.6528      0.00000
    591       8.7019      0.00000
    592       8.7854      0.00000
    593       8.8462      0.00000
    594       8.8678      0.00000
    595       8.8831      0.00000
    596       8.9866      0.00000
    597       9.0102      0.00000
    598       9.0825      0.00000
    599       9.1169      0.00000
    600       9.1258      0.00000
    601       9.1722      0.00000
    602       9.2043      0.00000
    603       9.2373      0.00000
    604       9.2474      0.00000
    605       9.2691      0.00000
    606       9.2721      0.00000
    607       9.2892      0.00000
    608       9.2959      0.00000
    609       9.3322      0.00000
    610       9.3640      0.00000
    611       9.3738      0.00000
    612       9.4002      0.00000
    613       9.4109      0.00000
    614       9.4170      0.00000
    615       9.4178      0.00000
    616       9.4383      0.00000
    617       9.4746      0.00000
    618       9.5002      0.00000
    619       9.5065      0.00000
    620       9.5445      0.00000
    621       9.5848      0.00000
    622       9.6043      0.00000
    623       9.6198      0.00000
    624       9.6407      0.00000
    625       9.6645      0.00000
    626       9.6836      0.00000
    627       9.7018      0.00000
    628       9.7298      0.00000
    629       9.7413      0.00000
    630       9.7597      0.00000
    631       9.7785      0.00000
    632       9.7867      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8160      0.00000
    636       9.8227      0.00000
    637       9.8364      0.00000
    638       9.8532      0.00000
    639       9.8714      0.00000
    640       9.8968      0.00000
    641       9.9325      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9825      0.00000
    645       9.9938      0.00000
    646      10.0654      0.00000
    647      10.0951      0.00000
    648      10.1044      0.00000
    649      10.1297      0.00000
    650      10.1335      0.00000
    651      10.1831      0.00000
    652      10.2010      0.00000
    653      10.2169      0.00000
    654      10.2399      0.00000
    655      10.2635      0.00000
    656      10.2667      0.00000
    657      10.3188      0.00000
    658      10.3238      0.00000
    659      10.3311      0.00000
    660      10.3380      0.00000
    661      10.3632      0.00000
    662      10.3656      0.00000
    663      10.3878      0.00000
    664      10.3981      0.00000
    665      10.4221      0.00000
    666      10.4328      0.00000
    667      10.5056      0.00000
    668      10.5241      0.00000
    669      10.5405      0.00000
    670      10.5600      0.00000
    671      10.5648      0.00000
    672      10.5704      0.00000
    673      10.5767      0.00000
    674      10.5990      0.00000
    675      10.6139      0.00000
    676      10.6179      0.00000
    677      10.6561      0.00000
    678      10.6765      0.00000
    679      10.6879      0.00000
    680      10.7038      0.00000
    681      10.7131      0.00000
    682      10.7191      0.00000
    683      10.7566      0.00000
    684      10.7690      0.00000
    685      10.8144      0.00000
    686      10.8719      0.00000
    687      10.8950      0.00000
    688      10.8957      0.00000
    689      10.9188      0.00000
    690      10.9429      0.00000
    691      10.9477      0.00000
    692      10.9636      0.00000
    693      10.9706      0.00000
    694      11.0067      0.00000
    695      11.0176      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0525      0.00000
    699      11.1302      0.00000
    700      11.1790      0.00000
    701      11.1823      0.00000
    702      11.1993      0.00000
    703      11.2147      0.00000
    704      11.2257      0.00000
    705      11.2399      0.00000
    706      11.2740      0.00000
    707      11.2762      0.00000
    708      11.3137      0.00000
    709      11.3515      0.00000
    710      11.3832      0.00000
    711      11.4063      0.00000
    712      11.4178      0.00000
    713      11.4291      0.00000
    714      11.4301      0.00000
    715      11.4742      0.00000
    716      11.4880      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5403      0.00000
    721      11.5537      0.00000
    722      11.6019      0.00000
    723      11.6073      0.00000
    724      11.6356      0.00000
    725      11.6526      0.00000
    726      11.6585      0.00000
    727      11.6787      0.00000
    728      11.6946      0.00000
    729      11.7547      0.00000
    730      11.7573      0.00000
    731      11.8077      0.00000
    732      11.8199      0.00000
    733      11.8445      0.00000
    734      11.8567      0.00000
    735      11.8598      0.00000
    736      11.8617      0.00000
    737      11.8713      0.00000
    738      11.8775      0.00000
    739      11.9175      0.00000
    740      11.9318      0.00000
    741      11.9419      0.00000
    742      11.9577      0.00000
    743      11.9661      0.00000
    744      11.9727      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0210      0.00000
    748      12.0272      0.00000
    749      12.0375      0.00000
    750      12.0429      0.00000
    751      12.0627      0.00000
    752      12.0836      0.00000
    753      12.0933      0.00000
    754      12.0981      0.00000
    755      12.1297      0.00000
    756      12.1397      0.00000
    757      12.1570      0.00000
    758      12.1632      0.00000
    759      12.1736      0.00000
    760      12.2102      0.00000
    761      12.2213      0.00000
    762      12.2251      0.00000
    763      12.2360      0.00000
    764      12.2411      0.00000
    765      12.2677      0.00000
    766      12.2754      0.00000
    767      12.3021      0.00000
    768      12.3567      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.051  -0.147  -0.770  -0.057   0.135  -0.031   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.051   2.581  -0.011  -0.057  -0.605   0.007  -0.072   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.770  -0.057   0.135   0.791   0.064  -0.122   0.035   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.057  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.012   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.031  -0.072   0.043   0.035   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.698   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.557   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.689   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.240
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.3204: real time    158.2363
    FORNL :  cpu time      0.6657: real time      0.6688
    STRESS:  cpu time      2.1076: real time      2.1173
    FORCOR:  cpu time      0.2132: real time      0.2142
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.16496-13342.04015-14526.04995   331.54723  -222.80150   895.17253
  Hartree  8697.42722  9745.01293  8671.22920   208.05543  -170.16691   710.83764
  E(xc)   -3261.09647 -3257.02322 -3259.96012    -0.99722    -0.05675     0.28564
  Local  -10022.66828-12223.01224 -9964.99580  -534.86789   397.57309 -1602.36969
  n-local  -530.34319  -581.84605  -550.30499    13.05930     0.04620    -3.27972
  augment   651.96091   657.59254   653.55371    -3.82081     0.21673    -0.83825
  Kinetic 19621.63651 19629.96519 19621.12488   -10.55872     7.46348    -1.51164
  Fock    -3082.95892 -3078.53148 -3082.25853     0.35107    -1.31783     0.93828
  -------------------------------------------------------------------------------------
  Total     -48.98681   -52.66210   -40.44122     2.76838    10.95652    -0.76522
  in kB     -25.89642   -27.83933   -21.37887     1.46348     5.79206    -0.40453
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.935E+01 0.309E+02   -.389E+01 0.967E+01 -.303E+02   0.281E+00 -.221E+00 -.434E+00
   0.209E+01 -.586E+01 0.206E+02   -.245E+01 0.561E+01 -.201E+02   0.260E+00 0.186E+00 -.372E+00
   0.931E+00 0.710E+01 0.277E+02   -.878E+00 -.788E+01 -.273E+02   -.299E-01 0.573E+00 -.279E+00
   -.383E+01 -.113E+02 0.313E+02   0.336E+01 0.109E+02 -.308E+02   0.342E+00 0.329E+00 -.400E+00
   0.414E+01 -.699E+01 0.317E+02   -.442E+01 0.677E+01 -.311E+02   0.207E+00 0.165E+00 -.456E+00
   0.552E+01 0.398E+01 0.234E+02   -.581E+01 -.392E+01 -.228E+02   0.222E+00 -.321E-01 -.389E+00
   0.950E+00 -.600E+01 0.289E+02   -.145E+01 0.561E+01 -.283E+02   0.363E+00 0.286E+00 -.390E+00
   0.189E+02 -.173E+02 0.266E+02   -.187E+02 0.165E+02 -.261E+02   -.109E+00 0.580E+00 -.347E+00
   0.205E+00 0.177E+01 -.187E+02   0.357E-01 -.146E+01 0.183E+02   -.179E+00 -.237E+00 0.255E+00
   -.104E+01 0.892E+01 -.273E+02   0.131E+01 -.861E+01 0.269E+02   -.193E+00 -.233E+00 0.337E+00
   -.279E+01 0.657E+01 -.286E+02   0.309E+01 -.653E+01 0.280E+02   -.220E+00 -.351E-01 0.509E+00
   -.368E+01 0.457E+01 -.258E+02   0.400E+01 -.432E+01 0.252E+02   -.234E+00 -.183E+00 0.408E+00
   -.672E+01 0.274E+01 -.224E+02   0.710E+01 -.238E+01 0.219E+02   -.277E+00 -.261E+00 0.345E+00
   -.148E+02 0.157E+02 -.478E+02   0.151E+02 -.153E+02 0.474E+02   -.166E+00 -.329E+00 0.269E+00
   -.422E+01 0.730E+01 -.265E+02   0.456E+01 -.704E+01 0.260E+02   -.253E+00 -.189E+00 0.412E+00
   -.270E+01 -.126E+02 -.335E+02   0.310E+01 0.123E+02 0.328E+02   -.292E+00 0.227E+00 0.519E+00
   -.134E+02 -.493E+01 -.565E+01   0.126E+02 0.457E+01 0.480E+01   0.873E+00 0.392E+00 0.889E+00
   -.111E+02 -.791E+01 -.698E+01   0.104E+02 0.722E+01 0.613E+01   0.772E+00 0.752E+00 0.884E+00
   -.123E+02 -.715E+01 -.601E+01   0.115E+02 0.641E+01 0.523E+01   0.797E+00 0.799E+00 0.808E+00
   -.113E+02 -.743E+01 -.458E+01   0.108E+02 0.681E+01 0.390E+01   0.545E+00 0.676E+00 0.705E+00
   -.119E+02 -.570E+01 -.625E+01   0.118E+02 0.614E+01 0.597E+01   0.404E-01 -.442E+00 0.283E+00
   -.122E+02 -.616E+01 -.521E+01   0.115E+02 0.553E+01 0.442E+01   0.790E+00 0.690E+00 0.827E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.507E+01   0.807E+00 0.696E+00 0.730E+00
   0.128E+02 0.821E+01 0.652E+01   -.120E+02 -.755E+01 -.571E+01   -.796E+00 -.721E+00 -.845E+00
   0.127E+02 0.548E+01 0.559E+01   -.120E+02 -.487E+01 -.481E+01   -.803E+00 -.670E+00 -.800E+00
   0.147E+02 0.725E+01 0.903E+01   -.141E+02 -.655E+01 -.869E+01   -.561E+00 -.767E+00 -.350E+00
   0.130E+02 0.865E+01 0.572E+01   -.123E+02 -.798E+01 -.484E+01   -.781E+00 -.734E+00 -.907E+00
   0.115E+02 0.701E+01 0.501E+01   -.107E+02 -.632E+01 -.427E+01   -.849E+00 -.751E+00 -.770E+00
   0.966E+01 0.245E+01 0.279E+01   -.888E+01 -.183E+01 -.196E+01   -.813E+00 -.679E+00 -.860E+00
   0.116E+02 0.686E+01 0.719E+01   -.108E+02 -.620E+01 -.637E+01   -.884E+00 -.723E+00 -.853E+00
   0.123E+02 0.119E+02 0.143E+01   -.116E+02 -.104E+02 -.151E+01   -.750E+00 -.162E+01 0.927E-01
   -.188E+02 -.126E+02 -.174E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.411E+00 0.488E+00
   -.155E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.560E+00 0.635E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.134E+00 0.722E+00
   -.191E+02 -.590E+01 -.225E+02   0.210E+02 0.590E+01 0.220E+02   -.186E+01 0.106E-02 0.446E+00
   -.186E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.179E+02   -.212E+01 -.493E+00 0.703E+00
   -.192E+02 -.141E+02 -.169E+02   0.215E+02 0.145E+02 0.164E+02   -.219E+01 -.386E+00 0.436E+00
   -.168E+02 -.120E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.208E+01 -.264E+00 0.402E+00
   -.186E+02 -.104E+02 -.193E+02   0.209E+02 0.106E+02 0.187E+02   -.227E+01 -.144E+00 0.606E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.365E-02 -.601E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.112E+00 -.476E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.215E+01 0.433E+00 -.585E+00
   0.187E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.387E+00 -.433E+00
   -.117E-01 0.991E+01 0.190E+02   -.163E+01 -.103E+02 -.183E+02   0.162E+01 0.425E+00 -.739E+00
   0.185E+02 0.118E+02 0.181E+02   -.211E+02 -.116E+02 -.172E+02   0.262E+01 -.204E+00 -.929E+00
   0.178E+02 0.101E+02 0.177E+02   -.198E+02 -.104E+02 -.170E+02   0.201E+01 0.313E+00 -.617E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.563E+00 -.648E+00
   -.695E+01 0.582E+01 -.234E+02   0.946E+01 -.539E+01 0.205E+02   -.248E+01 -.420E+00 0.287E+01
   0.577E+01 0.532E+01 -.385E+02   -.371E+01 -.541E+01 0.367E+02   -.205E+01 0.847E-01 0.178E+01
   -.961E+01 0.123E+02 -.226E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.920E-01 0.262E+01
   -.923E+01 0.855E+01 -.269E+02   0.115E+02 -.859E+01 0.243E+02   -.222E+01 0.356E-01 0.261E+01
   -.966E+01 0.662E+01 -.250E+02   0.114E+02 -.649E+01 0.230E+02   -.167E+01 -.128E+00 0.190E+01
   -.127E+02 0.765E+01 -.285E+02   0.148E+02 -.740E+01 0.256E+02   -.211E+01 -.244E+00 0.289E+01
   -.656E+01 0.102E+02 -.255E+02   0.894E+01 -.101E+02 0.228E+02   -.236E+01 -.108E+00 0.267E+01
   -.752E+01 0.940E+01 -.253E+02   0.988E+01 -.927E+01 0.226E+02   -.233E+01 -.134E+00 0.258E+01
   0.128E+02 -.139E+02 0.260E+02   -.152E+02 0.138E+02 -.234E+02   0.241E+01 0.505E-01 -.258E+01
   0.913E+01 -.906E+01 0.235E+02   -.115E+02 0.904E+01 -.210E+02   0.229E+01 0.227E-01 -.247E+01
   0.975E+01 -.377E+01 0.254E+02   -.122E+02 0.302E+01 -.224E+02   0.246E+01 0.742E+00 -.301E+01
   0.606E+01 -.928E+01 0.269E+02   -.848E+01 0.892E+01 -.246E+02   0.239E+01 0.350E+00 -.223E+01
   0.206E+01 -.164E+02 0.248E+02   -.436E+01 0.163E+02 -.223E+02   0.227E+01 0.598E-01 -.253E+01
   0.696E+01 -.873E+01 0.232E+02   -.935E+01 0.878E+01 -.205E+02   0.235E+01 -.359E-01 -.273E+01
   0.655E+01 -.653E+01 0.247E+02   -.854E+01 0.630E+01 -.224E+02   0.195E+01 0.223E+00 -.230E+01
   0.782E+01 -.105E+02 0.281E+02   -.101E+02 0.968E+01 -.247E+02   0.222E+01 0.839E+00 -.335E+01
   0.181E+01 -.245E+02 0.554E+01   -.510E+01 0.230E+02 -.548E+01   0.324E+01 0.149E+01 -.659E-01
   0.347E+00 -.100E+02 -.157E+02   -.382E+01 0.809E+01 0.180E+02   0.342E+01 0.192E+01 -.223E+01
   0.104E+01 -.137E+02 -.112E+02   -.425E+01 0.118E+02 0.130E+02   0.315E+01 0.185E+01 -.178E+01
   0.115E+01 -.180E+02 -.129E+02   -.451E+01 0.160E+02 0.149E+02   0.331E+01 0.199E+01 -.193E+01
   0.322E+00 -.185E+02 -.116E+02   -.355E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.114E+00 -.155E+02 -.149E+02   -.307E+01 0.138E+02 0.163E+02   0.290E+01 0.172E+01 -.146E+01
   0.246E+00 -.149E+02 -.112E+02   -.365E+01 0.130E+02 0.133E+02   0.335E+01 0.189E+01 -.204E+01
   0.130E+01 -.176E+02 -.121E+02   -.445E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.109E+01 0.149E+02 0.140E+02   0.206E+01 -.130E+02 -.159E+02   -.309E+01 -.187E+01 0.183E+01
   -.113E+01 0.162E+02 0.112E+02   0.436E+01 -.142E+02 -.131E+02   -.318E+01 -.200E+01 0.191E+01
   0.138E+02 0.279E+02 0.209E+02   -.124E+02 -.266E+02 -.237E+02   -.142E+01 -.121E+01 0.270E+01
   -.789E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
   -.303E+01 0.143E+02 0.132E+02   0.636E+01 -.124E+02 -.152E+02   -.329E+01 -.193E+01 0.197E+01
   -.170E+01 0.153E+02 0.757E+01   0.497E+01 -.134E+02 -.952E+01   -.322E+01 -.190E+01 0.192E+01
   -.477E+01 0.201E+02 0.154E+02   0.800E+01 -.180E+02 -.173E+02   -.318E+01 -.204E+01 0.187E+01
   0.580E+00 0.193E+02 0.128E+02   0.934E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.170E+01
   0.678E+02 0.677E+02 -.184E+02   -.807E+02 -.814E+02 0.249E+02   0.105E+02 0.111E+02 -.530E+01
   0.674E+02 0.673E+02 -.201E+02   -.787E+02 -.809E+02 0.266E+02   0.914E+01 0.110E+02 -.527E+01
   0.646E+02 0.657E+02 -.189E+02   -.773E+02 -.785E+02 0.255E+02   0.103E+02 0.104E+02 -.538E+01
   0.645E+02 0.643E+02 -.203E+02   -.772E+02 -.769E+02 0.268E+02   0.102E+02 0.103E+02 -.531E+01
   -.288E+02 0.945E+02 -.392E+02   0.155E+02 -.108E+03 0.460E+02   0.109E+02 0.112E+02 -.546E+01
   0.615E+02 0.666E+02 -.196E+02   -.745E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.542E+01
   0.638E+02 0.586E+02 -.231E+02   -.765E+02 -.712E+02 0.298E+02   0.103E+02 0.102E+02 -.544E+01
   0.636E+02 0.642E+02 -.219E+02   -.764E+02 -.770E+02 0.285E+02   0.104E+02 0.104E+02 -.536E+01
   -.653E+02 -.649E+02 0.192E+02   0.782E+02 0.777E+02 -.258E+02   -.104E+02 -.104E+02 0.537E+01
   -.640E+02 -.709E+02 0.161E+02   0.769E+02 0.830E+02 -.227E+02   -.105E+02 -.987E+01 0.537E+01
   -.688E+02 -.656E+02 0.222E+02   0.817E+02 0.785E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.669E+02 -.509E+02 0.105E+02   0.787E+02 0.629E+02 -.168E+02   -.955E+01 -.980E+01 0.513E+01
   -.630E+02 -.601E+02 0.214E+02   0.757E+02 0.729E+02 -.280E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.685E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.103E+02 -.107E+02 0.561E+01
   -.582E+02 -.691E+02 0.262E+02   0.704E+02 0.825E+02 -.332E+02   -.981E+01 -.108E+02 0.566E+01
   -.628E+02 -.637E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.528E+01
   -.312E+02 -.579E+02 -.794E+02   0.386E+02 0.671E+02 0.952E+02   -.602E+01 -.745E+01 -.128E+02
   -.162E+02 -.455E+02 -.105E+03   0.217E+02 0.533E+02 0.122E+03   -.453E+01 -.632E+01 -.143E+02
   -.330E+02 -.423E+02 -.818E+02   0.404E+02 0.503E+02 0.978E+02   -.595E+01 -.641E+01 -.129E+02
   -.311E+02 -.517E+02 -.890E+02   0.380E+02 0.599E+02 0.105E+03   -.561E+01 -.659E+01 -.132E+02
   -.314E+02 -.508E+02 -.881E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.353E+02 -.450E+02 -.930E+02   0.430E+02 0.535E+02 0.109E+03   -.628E+01 -.688E+01 -.131E+02
   -.289E+02 -.455E+02 -.861E+02   0.360E+02 0.533E+02 0.102E+03   -.574E+01 -.638E+01 -.130E+02
   -.296E+02 -.484E+02 -.849E+02   0.370E+02 0.563E+02 0.101E+03   -.596E+01 -.636E+01 -.128E+02
   0.347E+02 0.433E+02 0.897E+02   -.417E+02 -.513E+02 -.106E+03   0.568E+01 0.649E+01 0.131E+02
   0.313E+02 0.474E+02 0.838E+02   -.384E+02 -.552E+02 -.999E+02   0.580E+01 0.630E+01 0.130E+02
   0.411E+02 0.607E+02 0.896E+02   -.482E+02 -.702E+02 -.105E+03   0.572E+01 0.769E+01 0.121E+02
   0.318E+02 0.455E+02 0.892E+02   -.395E+02 -.533E+02 -.105E+03   0.627E+01 0.632E+01 0.129E+02
   0.252E+02 0.405E+02 0.891E+02   -.324E+02 -.483E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.306E+02 0.474E+02 0.788E+02   -.381E+02 -.552E+02 -.947E+02   0.607E+01 0.631E+01 0.130E+02
   0.273E+02 0.504E+02 0.896E+02   -.347E+02 -.582E+02 -.106E+03   0.600E+01 0.632E+01 0.130E+02
   0.281E+02 0.477E+02 0.919E+02   -.344E+02 -.579E+02 -.107E+03   0.516E+01 0.831E+01 0.123E+02
   -.104E+03 -.368E+01 0.996E+01   0.121E+03 0.533E+01 -.123E+02   -.145E+02 -.135E+01 0.189E+01
   -.593E+02 -.965E+01 -.829E+02   0.782E+02 0.103E+02 0.811E+02   -.154E+02 -.513E+00 0.156E+01
   -.103E+03 -.889E+00 0.105E+02   0.121E+03 0.287E+01 -.131E+02   -.142E+02 -.162E+01 0.205E+01
   -.103E+03 -.321E+01 0.511E+01   0.121E+03 0.505E+01 -.734E+01   -.142E+02 -.150E+01 0.178E+01
   -.101E+03 0.383E+00 0.935E+01   0.117E+03 -.267E+00 -.113E+02   -.129E+02 -.944E-01 0.154E+01
   -.103E+03 -.217E+01 0.969E+01   0.121E+03 0.357E+01 -.124E+02   -.143E+02 -.114E+01 0.216E+01
   -.987E+02 -.530E+00 0.955E+01   0.116E+03 0.210E+01 -.119E+02   -.141E+02 -.128E+01 0.186E+01
   -.101E+03 -.193E+01 0.105E+02   0.119E+03 0.382E+01 -.132E+02   -.141E+02 -.154E+01 0.215E+01
   0.106E+03 -.148E+01 -.814E+01   -.123E+03 -.250E+00 0.108E+02   0.142E+02 0.141E+01 -.210E+01
   0.104E+03 0.451E+01 -.978E+01   -.121E+03 -.640E+01 0.122E+02   0.141E+02 0.154E+01 -.195E+01
   0.104E+03 0.621E+01 -.108E+02   -.122E+03 -.774E+01 0.135E+02   0.143E+02 0.125E+01 -.213E+01
   0.102E+03 0.371E+01 -.643E+01   -.119E+03 -.582E+01 0.854E+01   0.137E+02 0.172E+01 -.169E+01
   0.931E+02 -.110E+02 -.125E+02   -.111E+03 0.890E+01 0.147E+02   0.143E+02 0.175E+01 -.175E+01
   0.997E+02 0.292E+01 -.122E+02   -.117E+03 -.482E+01 0.149E+02   0.141E+02 0.155E+01 -.220E+01
   0.980E+02 0.814E+01 -.134E+02   -.115E+03 -.101E+02 0.151E+02   0.137E+02 0.159E+01 -.134E+01
   0.100E+03 -.609E+00 -.627E+01   -.118E+03 -.532E+00 0.878E+01   0.146E+02 0.927E+00 -.199E+01
   -.702E+02 -.269E+02 -.289E+02   0.796E+02 0.303E+02 0.375E+02   -.760E+01 -.276E+01 -.695E+01
   -.623E+02 -.207E+02 -.515E+02   0.709E+02 0.270E+02 0.585E+02   -.693E+01 -.512E+01 -.563E+01
   -.610E+02 -.233E+02 -.454E+02   0.691E+02 0.279E+02 0.535E+02   -.652E+01 -.374E+01 -.659E+01
   -.588E+02 -.326E+02 -.466E+02   0.671E+02 0.384E+02 0.541E+02   -.670E+01 -.469E+01 -.610E+01
   -.606E+02 -.259E+02 -.439E+02   0.688E+02 0.306E+02 0.520E+02   -.659E+01 -.388E+01 -.654E+01
   -.601E+02 -.190E+02 -.497E+02   0.682E+02 0.225E+02 0.579E+02   -.658E+01 -.289E+01 -.665E+01
   -.590E+02 -.208E+02 -.468E+02   0.667E+02 0.255E+02 0.549E+02   -.625E+01 -.376E+01 -.660E+01
   -.606E+02 -.252E+02 -.472E+02   0.685E+02 0.295E+02 0.556E+02   -.640E+01 -.351E+01 -.683E+01
   0.628E+02 0.246E+02 0.478E+02   -.709E+02 -.293E+02 -.559E+02   0.660E+01 0.384E+01 0.653E+01
   0.595E+02 0.247E+02 0.454E+02   -.676E+02 -.295E+02 -.535E+02   0.657E+01 0.395E+01 0.656E+01
   0.785E+02 0.265E+02 0.483E+02   -.860E+02 -.288E+02 -.545E+02   0.606E+01 0.184E+01 0.509E+01
   0.622E+02 0.226E+02 0.464E+02   -.699E+02 -.272E+02 -.546E+02   0.629E+01 0.379E+01 0.669E+01
   0.574E+02 0.216E+02 0.473E+02   -.654E+02 -.265E+02 -.553E+02   0.651E+01 0.401E+01 0.648E+01
   0.600E+02 0.219E+02 0.422E+02   -.680E+02 -.263E+02 -.505E+02   0.646E+01 0.363E+01 0.668E+01
   0.465E+02 0.241E+02 0.512E+02   -.539E+02 -.283E+02 -.597E+02   0.599E+01 0.335E+01 0.690E+01
   0.613E+02 0.254E+02 0.476E+02   -.706E+02 -.283E+02 -.542E+02   0.752E+01 0.235E+01 0.535E+01
   0.125E+02 -.154E+03 -.221E+02   -.128E+02 0.168E+03 0.412E+02   0.242E+00 -.117E+02 -.155E+02
   -.175E+01 -.673E+02 -.926E+02   0.249E+01 0.813E+02 0.112E+03   -.595E+00 -.113E+02 -.156E+02
   0.176E+01 -.667E+02 -.879E+02   -.135E+01 0.806E+02 0.107E+03   -.326E+00 -.113E+02 -.152E+02
   0.478E+00 -.709E+02 -.886E+02   0.296E-01 0.845E+02 0.108E+03   -.401E+00 -.110E+02 -.155E+02
   0.652E+00 -.761E+02 -.874E+02   -.521E+00 0.901E+02 0.107E+03   -.975E-01 -.113E+02 -.156E+02
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   0.143E+01 -.689E+02 -.875E+02   -.987E+00 0.829E+02 0.107E+03   -.353E+00 -.113E+02 -.154E+02
   0.515E+01 -.725E+02 -.886E+02   -.510E+01 0.864E+02 0.108E+03   -.338E-01 -.113E+02 -.154E+02
   0.822E+00 0.725E+02 0.916E+02   -.105E+01 -.865E+02 -.111E+03   0.173E+00 0.114E+02 0.154E+02
   -.109E+01 0.702E+02 0.876E+02   0.835E+00 -.841E+02 -.107E+03   0.202E+00 0.113E+02 0.155E+02
   0.812E+01 0.795E+02 0.988E+02   -.841E+01 -.931E+02 -.119E+03   0.225E+00 0.111E+02 0.163E+02
   -.251E+01 0.740E+02 0.896E+02   0.242E+01 -.882E+02 -.109E+03   0.622E-01 0.115E+02 0.156E+02
   -.371E+01 0.702E+02 0.901E+02   0.317E+01 -.841E+02 -.109E+03   0.424E+00 0.113E+02 0.155E+02
   -.678E+01 0.664E+02 0.785E+02   0.655E+01 -.805E+02 -.975E+02   0.180E+00 0.115E+02 0.153E+02
   -.332E+01 0.743E+02 0.929E+02   0.308E+01 -.883E+02 -.112E+03   0.186E+00 0.113E+02 0.156E+02
   -.368E+01 0.757E+02 0.882E+02   0.582E+01 -.879E+02 -.108E+03   -.173E+01 0.989E+01 0.161E+02
   0.121E+02 0.707E+01 -.146E+03   -.172E+02 -.742E+01 0.171E+03   0.414E+01 0.275E+00 -.205E+02
   0.206E+02 -.479E+00 -.156E+03   -.260E+02 0.108E+01 0.181E+03   0.442E+01 -.501E+00 -.200E+02
   0.802E+01 0.144E+02 -.140E+03   -.136E+02 -.156E+02 0.165E+03   0.451E+01 0.961E+00 -.203E+02
   0.103E+02 0.119E+02 -.151E+03   -.158E+02 -.129E+02 0.175E+03   0.449E+01 0.812E+00 -.199E+02
   0.847E+01 0.799E+01 -.145E+03   -.128E+02 -.807E+01 0.170E+03   0.355E+01 0.584E-01 -.199E+02
   0.843E+01 0.691E+01 -.148E+03   -.130E+02 -.736E+01 0.174E+03   0.371E+01 0.359E+00 -.204E+02
   0.128E+02 0.977E+01 -.144E+03   -.178E+02 -.107E+02 0.169E+03   0.402E+01 0.743E+00 -.200E+02
   0.149E+02 0.105E+02 -.150E+03   -.203E+02 -.115E+02 0.175E+03   0.436E+01 0.806E+00 -.202E+02
   0.102E+01 -.150E+02 0.150E+03   0.428E+01 0.161E+02 -.175E+03   -.429E+01 -.908E+00 0.202E+02
   -.886E+01 -.864E+01 0.146E+03   0.138E+02 0.993E+01 -.170E+03   -.400E+01 -.103E+01 0.202E+02
   -.117E+02 -.430E+01 0.148E+03   0.171E+02 0.455E+01 -.173E+03   -.437E+01 -.190E+00 0.203E+02
   -.142E+02 -.810E+01 0.150E+03   0.197E+02 0.851E+01 -.175E+03   -.449E+01 -.326E+00 0.203E+02
   -.255E+02 -.197E+02 0.152E+03   0.297E+02 0.210E+02 -.177E+03   -.338E+01 -.112E+01 0.203E+02
   -.134E+02 -.707E+01 0.144E+03   0.187E+02 0.836E+01 -.169E+03   -.429E+01 -.105E+01 0.202E+02
   -.129E+02 -.653E+01 0.147E+03   0.179E+02 0.693E+01 -.172E+03   -.404E+01 -.315E+00 0.202E+02
   -.132E+02 -.117E+02 0.146E+03   0.184E+02 0.117E+02 -.172E+03   -.421E+01 -.273E-01 0.203E+02
   -.103E+03 0.384E+02 -.580E+01   0.123E+03 -.448E+02 0.931E+01   -.161E+02 0.522E+01 -.283E+01
   -.106E+03 0.408E+02 -.892E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.282E+01
   -.674E+02 0.126E+03 0.441E+02   0.883E+02 -.134E+03 -.414E+02   -.170E+02 0.622E+01 -.218E+01
   -.109E+03 0.419E+02 -.512E+01   0.129E+03 -.488E+02 0.869E+01   -.162E+02 0.561E+01 -.288E+01
   -.109E+03 0.413E+02 -.432E+01   0.129E+03 -.477E+02 0.773E+01   -.163E+02 0.527E+01 -.274E+01
   -.107E+03 0.425E+02 -.904E+01   0.127E+03 -.491E+02 0.125E+02   -.163E+02 0.536E+01 -.276E+01
   -.111E+03 0.444E+02 -.467E+01   0.131E+03 -.512E+02 0.811E+01   -.167E+02 0.558E+01 -.277E+01
   -.109E+03 0.446E+02 -.630E+01   0.129E+03 -.506E+02 0.954E+01   -.162E+02 0.481E+01 -.260E+01
   0.116E+03 -.469E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.472E+01 0.246E+01
   0.109E+03 -.356E+02 0.456E+01   -.129E+03 0.418E+02 -.818E+01   0.162E+02 -.507E+01 0.292E+01
   0.108E+03 -.395E+02 0.717E+01   -.128E+03 0.461E+02 -.105E+02   0.163E+02 -.538E+01 0.267E+01
   0.107E+03 -.431E+02 0.608E+01   -.128E+03 0.494E+02 -.962E+01   0.163E+02 -.517E+01 0.285E+01
   0.105E+03 -.445E+02 0.937E+01   -.125E+03 0.513E+02 -.129E+02   0.163E+02 -.547E+01 0.283E+01
   0.105E+03 -.391E+02 0.108E+01   -.125E+03 0.465E+02 -.431E+01   0.161E+02 -.598E+01 0.260E+01
   0.106E+03 -.412E+02 0.598E+01   -.126E+03 0.478E+02 -.931E+01   0.163E+02 -.534E+01 0.269E+01
   0.104E+03 -.464E+02 0.436E+01   -.124E+03 0.530E+02 -.791E+01   0.161E+02 -.535E+01 0.286E+01
   -.681E+02 -.564E+02 0.744E+02   0.822E+02 0.625E+02 -.881E+02   -.114E+02 -.501E+01 0.111E+02
   -.722E+02 -.474E+02 0.731E+02   0.860E+02 0.538E+02 -.865E+02   -.112E+02 -.517E+01 0.109E+02
   -.729E+02 -.358E+02 0.721E+02   0.869E+02 0.430E+02 -.859E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.778E+02   0.872E+02 0.555E+02 -.912E+02   -.109E+02 -.569E+01 0.109E+02
   -.763E+02 -.523E+02 0.739E+02   0.899E+02 0.587E+02 -.870E+02   -.111E+02 -.517E+01 0.106E+02
   -.759E+02 -.452E+02 0.740E+02   0.899E+02 0.516E+02 -.877E+02   -.113E+02 -.522E+01 0.111E+02
   -.733E+02 -.447E+02 0.716E+02   0.872E+02 0.514E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.514E+02 0.779E+02   0.881E+02 0.587E+02 -.912E+02   -.114E+02 -.592E+01 0.108E+02
   0.782E+02 0.456E+02 -.725E+02   -.924E+02 -.523E+02 0.861E+02   0.115E+02 0.541E+01 -.110E+02
   0.886E+02 0.487E+02 -.767E+02   -.102E+03 -.557E+02 0.889E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.731E+02   -.875E+02 -.577E+02 0.866E+02   0.113E+02 0.539E+01 -.109E+02
   0.728E+02 0.491E+02 -.741E+02   -.866E+02 -.559E+02 0.874E+02   0.112E+02 0.552E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.532E+02 0.886E+02   0.110E+02 0.564E+01 -.110E+02
   0.621E+02 0.456E+02 -.808E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.732E+02 0.477E+02 -.745E+02   -.870E+02 -.541E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.743E+02 0.454E+02 -.773E+02   -.882E+02 -.520E+02 0.909E+02   0.112E+02 0.532E+01 -.110E+02
   -.307E+02 -.205E+02 -.153E+02   0.310E+02 0.198E+02 0.159E+02   -.116E+00 0.700E+00 -.331E+00
 -----------------------------------------------------------------------------------------------
   0.174E+00 -.185E+01 0.144E+01   0.284E-12 0.611E-12 0.473E-12   0.296E+00 0.112E+01 -.967E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60201      2.72874      4.97397         0.002842      0.012426     -0.007712
      1.60819     -1.00077     11.88550        -0.002140     -0.000821      0.002238
      1.86144     10.11070      4.95458         0.011085     -0.004851      0.001490
     -0.22820      6.48301     11.87422        -0.010556     -0.005743      0.000321
     10.92768      2.64909      4.99001         0.001320     -0.000192      0.001267
      8.95189     -0.96077     11.85004         0.003416      0.008637     -0.005691
      9.09765     10.12696      4.99127        -0.007565     -0.004791      0.001749
      7.20944      6.46053     11.84210         0.013919     -0.006268      0.002327
     -0.06742      1.22668      1.92202        -0.002664     -0.003809      0.005423
     -2.03755     -2.43366      8.79696         0.000475      0.001067     -0.000208
     -1.86921      8.70458      1.87748         0.000839     -0.002584      0.001754
     -3.84719      5.08522      8.77623         0.002740     -0.000235     -0.004207
      7.27384      1.22771      1.92020         0.002429      0.000309      0.001660
      5.29631     -2.40708      8.82126         0.001271      0.000480      0.003843
      5.47008      8.73347      1.89097         0.001016     -0.000572     -0.001925
      3.48354      5.01926      8.76771         0.002348     -0.009701      0.003081
      1.85103     -5.25426     12.34401        -0.002406     -0.001261      0.003206
      2.03426      5.95048      5.47039         0.000487      0.000802      0.000078
      0.05590      2.29419     12.33831        -0.000126     -0.000161     -0.001277
     11.18736     -1.59400      5.45750         0.000207      0.001010     -0.000998
      9.20385     -5.19838     12.34796        -0.000111      0.001497     -0.000681
      9.36295      5.93591      5.46126         0.001111      0.000423      0.000585
      7.38013      2.28280     12.34175        -0.000508     -0.000005     -0.001103
     -0.29708      5.45050      1.41661         0.000605     -0.002080     -0.001773
     -2.27903      1.81223      8.29931         0.001324     -0.000953      0.000773
     -2.12710     12.95677      1.38644        -0.002923     -0.002378     -0.002138
     -4.09182      9.30140      8.30034        -0.000452      0.001135      0.000651
      7.02089      5.44424      1.42771         0.001467      0.000515      0.000378
      5.04365      1.78351      8.30144         0.002112     -0.000800     -0.002296
      5.22480     12.96476      1.41859        -0.001930      0.000122     -0.000212
      3.24003      9.36218      8.26783         0.002119      0.002836      0.002893
      3.82963      5.40004      1.17264         0.001337     -0.000476      0.006398
      1.84208      1.76382      8.06135         0.002114     -0.000119     -0.001476
      2.02938     12.89952      1.17079        -0.001711     -0.001677      0.000899
      0.03148      9.28761      8.04122         0.002116      0.001433      0.005411
     11.15965      5.39695      1.16916         0.000616      0.001040     -0.001219
      9.18604      1.74810      8.06213         0.002687      0.000735     -0.002785
      9.34443     12.91593      1.16216        -0.004082      0.001122     -0.002682
      7.36824      9.24448      8.05973        -0.000655      0.001466     -0.000087
     -0.28742     -1.50754      5.71781        -0.000336      0.000813     -0.000061
     -2.26876     -5.17032     12.56629        -0.000011     -0.000272      0.001758
     -2.09437      5.99043      5.70370         0.002486      0.004216     -0.000702
     -4.07461      2.33666     12.58283         0.003153     -0.003769     -0.001366
      7.11618     -1.53039      5.71512         0.000312      0.001565      0.003269
      5.03072     -5.17053     12.60360        -0.001128      0.001436      0.001320
      5.22877      5.98500      5.71248        -0.002510     -0.001715      0.000956
      3.24877      2.34024     12.58160        -0.001135      0.000282     -0.003482
      3.77064      2.42857      1.05821        -0.005654     -0.002731      0.004772
      1.74531     -1.22366      8.02997        -0.001029     -0.000331     -0.000783
      1.97534      9.92483      1.07314         0.000463     -0.001410     -0.001843
     -0.01657      6.29907      7.95656         0.002583      0.000902     -0.000223
     11.09627      2.40120      1.08230         0.000927      0.000089      0.001014
      9.17112     -1.23019      7.96654         0.002026      0.004969     -0.000759
      9.30242      9.92709      1.07397        -0.003616     -0.001277     -0.001187
      7.31475      6.26832      7.95569        -0.000980      0.001845      0.000398
     -0.23091      1.47010      5.80853        -0.008378      0.004433      0.011306
     -2.22294     -2.18921     12.67816        -0.006604      0.000042     -0.000900
     -2.04867      8.96893      5.80548         0.000317      0.004448      0.005041
     -4.02374      5.31369     12.67728         0.000824     -0.002558     -0.001714
      7.09097      1.45132      5.81483         0.002568     -0.000081     -0.001270
      5.09882     -2.19308     12.69116        -0.000002      0.001467     -0.000089
      5.29476      8.96887      5.79817        -0.011766     -0.003437      0.008393
      3.29118      5.31732     12.68218        -0.006519      0.010056      0.002360
      3.61982     -0.19634      2.67219        -0.002672     -0.003034      0.003617
      1.63141     -3.85306      9.63717        -0.001921      0.000476      0.004739
      1.83288      7.31790      2.74321        -0.002033      0.000044      0.000837
     -0.15112      3.69227      9.62335        -0.000019     -0.000784     -0.000602
     10.95629     -0.20593      2.74581         0.001850      0.002557      0.003324
      8.98378     -3.84100      9.60571         0.000300      0.003798     -0.000277
      9.15724      7.31534      2.74309        -0.005977     -0.004426     -0.007926
      7.17414      3.65759      9.62471         0.000030     -0.004742     -0.002895
     -0.09173      4.07502      4.13619         0.000315      0.001343      0.000210
     -2.07518      0.42284     11.01227         0.000073     -0.000314      0.005444
     -1.95468     11.56654      4.10617         0.005362      0.000818      0.006907
     -3.87941      7.92421     11.01234        -0.001145     -0.000386     -0.001068
      7.22727      4.06266      4.14467        -0.002231      0.000724     -0.000980
      5.24718      0.41391     11.02065        -0.001344     -0.000792     -0.003043
      5.48082     11.57350      4.12503        -0.004874     -0.001722     -0.001503
      3.40086      7.93240     11.02935        -0.001459      0.001015      0.001285
     -1.79944     -1.97684      5.84126         0.000523     -0.000237     -0.003357
     -3.79770     -5.62017     12.70032        -0.001568      0.000499     -0.001364
     -3.61949      5.54720      5.84164         0.002810      0.001339     -0.001249
     -5.60151      1.89613     12.71924        -0.003411     -0.000137     -0.000591
      5.59894     -2.02197      5.87481         0.001569      0.002085      0.003182
      3.51670     -5.63715     12.73494        -0.003711      0.001100      0.003177
      3.70005      5.54746      5.85371         0.000477      0.001129     -0.001570
      1.72294      1.90020     12.71915         0.001111     -0.000123     -0.000903
      5.35587      5.83944      1.03768        -0.001746     -0.003824      0.002201
      3.37567      2.17828      7.92438        -0.000137     -0.001627     -0.001514
      3.55273     13.34688      1.04564        -0.001992      0.000576      0.000802
      1.56764      9.70985      7.91304        -0.000556      0.002953      0.006100
     12.68538      5.84058      1.03312         0.001409      0.001767     -0.001290
     10.70559      2.20738      7.91214         0.002039      0.001306      0.000103
     10.86778     13.36585      1.00926        -0.000962     -0.000786     -0.004939
      8.89147      9.69140      7.92540        -0.000157     -0.000657     -0.001466
      3.88625      1.36566      2.28824        -0.003271     -0.003255      0.004340
      1.83505     -2.26292      9.26505        -0.002661     -0.001518      0.001541
      2.10056      8.88272      2.31264         0.001323     -0.002176     -0.002146
      0.10270      5.26419      9.20422         0.000510      0.000027     -0.000353
     11.22376      1.36196      2.31941         0.001024      0.002397     -0.001578
      9.28383     -2.28270      9.20154         0.006015      0.003372      0.001005
      9.41992      8.88234      2.31261        -0.000289      0.001992     -0.002357
      7.44065      5.22151      9.19144         0.000915      0.001212     -0.000714
     -0.34788      2.50798      4.56565        -0.001612      0.003258     -0.000295
     -2.34083     -1.14338     11.44187         0.002970     -0.003487      0.001786
     -2.18734     10.01692      4.56076         0.002407      0.003469      0.001279
     -4.15964      6.36350     11.44646         0.000087     -0.001279     -0.000789
      6.96580      2.49609      4.57755         0.001270      0.000193     -0.001678
      4.97377     -1.15006     11.45298         0.000278      0.002028      0.000145
      5.18767     10.01421      4.55983         0.000034      0.001402     -0.002377
      3.17842      6.37495     11.43785        -0.002600     -0.001302     -0.000775
      5.03339      2.33186      0.10954        -0.001088     -0.008547      0.002307
      3.05177     -1.34167      7.11644        -0.001224     -0.004740      0.001807
      3.23477      9.86131      0.11127        -0.001350      0.000562     -0.001556
      1.25163      6.22382      7.00365         0.001688     -0.000388     -0.000038
     12.34596      2.28658      0.09972         0.000270      0.000760      0.000072
     10.41907     -1.32684      6.99590         0.002385      0.001326     -0.001908
     10.56426      9.84514      0.11578         0.001758      0.001073     -0.001690
      8.56989      6.20031      6.98958         0.002433      0.000383     -0.001290
     -1.48893      1.54675      6.76959         0.005519     -0.000696     -0.004056
     -3.48401     -2.12040     13.64014        -0.000340     -0.003682     -0.002981
     -3.30507      9.04970      6.76643         0.002036      0.003357     -0.001169
     -5.28891      5.38435     13.63316        -0.002059     -0.001932     -0.001388
      5.82130      1.51034      6.76603         0.002241     -0.001872     -0.001595
      3.84562     -2.12424     13.65874         0.000797      0.001436     -0.000360
      4.02632      9.06411      6.75296         0.004164     -0.000092     -0.002514
      2.02941      5.41408     13.63376        -0.000989     -0.002532     -0.001206
      4.85463     -1.08504      2.12035        -0.003588     -0.000876      0.000631
      2.87797     -4.67420      8.97371        -0.004113     -0.001396      0.005960
      3.05892      6.44416      2.12190         0.003229     -0.002281      0.002663
      1.08715      2.83903      8.98861         0.001154     -0.001806      0.000552
     12.18316     -1.07373      2.11509         0.001391     -0.001164     -0.000609
     10.19312     -4.74706      9.00867         0.000310      0.000941     -0.001520
     10.38408      6.43910      2.11791         0.000699     -0.000630     -0.000616
      8.40465      2.78188      9.01440         0.002194      0.003152      0.000040
     -1.32266      4.94370      4.75643         0.002179      0.005274     -0.002525
     -3.30726      1.28809     11.63595        -0.001268     -0.001619      0.001530
     -3.09707     12.49074      4.77130        -0.000949      0.002480     -0.000106
     -5.10216      8.81284     11.62645         0.000761     -0.004824      0.001312
      5.99427      4.93002      4.76892         0.000152     -0.000684     -0.001475
      4.02190      1.29558     11.63398        -0.000361      0.002118     -0.003601
      4.27922     12.47499      4.75557        -0.001209     -0.003618      0.000091
      2.20703      8.81299     11.65236        -0.004214      0.001319      0.003661
      3.68709     -0.20714      4.29710        -0.003447     -0.002012      0.000690
      1.73476     -3.92553     11.22895        -0.004671     -0.000338      0.005130
      1.91956      7.27915      4.34296        -0.001179      0.001128     -0.000144
     -0.06100      3.63294     11.22099         0.000279      0.000310     -0.001036
     11.04434     -0.25931      4.34222        -0.000610      0.000087     -0.002284
      9.03398     -3.90784     11.20761        -0.000825     -0.000006      0.000556
      9.24534      7.27055      4.34115         0.001615      0.000022      0.002346
      7.25119      3.61903     11.22405         0.000403      0.000250      0.000431
     -0.17413      4.11567      2.53684        -0.001035     -0.000152     -0.002606
     -2.15716      0.47422      9.41447         0.000062     -0.000895     -0.002991
     -2.02369     11.62936      2.51818        -0.005275     -0.000872     -0.008683
     -3.95956      7.96537      9.41497        -0.001142     -0.000617      0.000336
      7.13629      4.10735      2.54638         0.000877      0.000667      0.000081
      5.16615      0.45071      9.42115         0.000807     -0.000454     -0.000261
      5.37934     11.62592      2.52886        -0.001632     -0.000919      0.002073
      3.40066      8.03702      9.43117         0.001620      0.003109      0.003054
      3.66906      3.88942      1.75803        -0.001517     -0.000811      0.002031
      1.65402      0.26392      8.66854         0.000070     -0.001747     -0.002545
      1.85958     11.39764      1.76280        -0.000923     -0.000828     -0.000744
     -0.13205      7.78107      8.62778         0.002378     -0.000077      0.001236
     11.01570      3.88014      1.74372         0.002675      0.001447      0.000142
      9.06112      0.23758      8.65263         0.001061      0.002801     -0.001256
      9.19807     11.40742      1.74499        -0.001291      0.000664     -0.002121
      7.20197      7.73882      8.64825        -0.000295     -0.000427     -0.000694
     -0.12211     -0.00583      5.12667         0.001253     -0.001942     -0.001309
     -2.12094     -3.66129     11.98516         0.003625     -0.001498      0.000367
     -1.93324      7.50200      5.11948         0.002260      0.003398     -0.000785
     -3.90818      3.84396     11.99555         0.000164     -0.001000     -0.000525
      7.20731     -0.02179      5.12548         0.002553     -0.000833     -0.001860
      5.20105     -3.67155     12.00921        -0.000482     -0.002796     -0.000057
      5.38831      7.49288      5.12573         0.000979      0.000236     -0.000206
      3.40278      3.85251     11.99330        -0.001715     -0.000846     -0.003950
      1.31270      4.54394      4.73253        -0.000387      0.000224     -0.001739
     -0.66944      0.88827     11.60536         0.000473     -0.000541      0.000261
     -0.49586     11.99627      4.67752        -0.000960      0.000618     -0.008677
     -2.47058      8.37409     11.61125        -0.000478     -0.001484     -0.001364
      8.63582      4.52895      4.72920         0.001389      0.001094      0.001061
      6.65732      0.87412     11.60779         0.000775      0.001315      0.000328
      6.89291     12.02108      4.71657        -0.001039      0.000794      0.000464
      4.83887      8.41240     11.59440         0.000851      0.000417      0.002528
      2.21005     -0.67648      2.12407        -0.004353     -0.004475     -0.001602
      0.23455     -4.33209      9.03817        -0.002697      0.000101      0.003256
      0.42385      6.85564      2.15534         0.001604     -0.001897     -0.002925
     -1.55432      3.21963      9.03239         0.000702     -0.000420      0.000281
      9.54755     -0.66290      2.15244        -0.001203     -0.001098     -0.002006
      7.56797     -4.28069      9.01140         0.002916      0.006622     -0.003047
      7.74726      6.85080      2.15937         0.003238      0.001834      0.001882
      5.76792      3.19262      9.03006         0.004285     -0.000644     -0.001493
      1.17136      1.76979      6.57715         0.001037      0.002134     -0.001109
     -0.82449     -1.88800     13.45199         0.000863     -0.000880      0.003127
     -0.64698      9.31086      6.55823         0.001413      0.003082      0.004913
     -2.62979      5.63252     13.45440        -0.001879     -0.001768     -0.000575
      8.48577      1.75674      6.59025         0.001771      0.003206     -0.001203
      6.50475     -1.89009     13.44971         0.001433      0.000256     -0.000331
      6.68496      9.27209      6.58165         0.001833      0.000498      0.000526
      4.68690      5.64898     13.44195        -0.003599      0.001272     -0.000976
      2.37277      2.11299      0.29195        -0.000318      0.001061      0.003756
      0.39016     -1.53436      7.19759        -0.000858     -0.000451     -0.001008
      0.57559      9.61678      0.30546        -0.001836     -0.001900     -0.000472
     -1.40779      5.97715      7.18126         0.000906      0.002037     -0.001580
      9.69767      2.09418      0.31404         0.000113      0.001135      0.001409
      7.77640     -1.54065      7.19676         0.003643      0.001355     -0.000967
      7.90309      9.62621      0.30105         0.001692      0.001090     -0.002864
      5.91122      5.96279      7.19169         0.001436     -0.000901     -0.000309
      3.85294     -1.58078      5.49196         0.001467     -0.002376      0.001025
 -----------------------------------------------------------------------------------
    total drift:                               -0.032809     -0.071904      0.016838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19328584 eV

  energy  without entropy=    -2095.16507636  energy(sigma->0) =    -2095.17918110

 d Force =-0.1028851E-04[-0.291E-04, 0.853E-05]  d Energy =-0.1183928E-04 0.155E-05
 d Force =-0.1424593E-02[-0.147E-02,-0.137E-02]  d Ewald  =-0.1424568E-02-0.252E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9413: real time      2.9535


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.220E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0911
 eigenvalue spectrum of G is  2.7331  0.2700  0.2700


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0206: real time      0.0910
    FEWALD:  cpu time      0.0127: real time      0.0127
    ORTHCH:  cpu time      0.7407: real time      0.7446
    POTLOK:  cpu time      2.9394: real time      2.9522
    EDDIAG:  cpu time     82.9034: real time     83.3511
    CHARGE:  cpu time      0.2577: real time      0.2589
 writing wavefunctions
     LOOP+:  cpu time   1252.5738: real time   1266.7553


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2445
    SETDIJ:  cpu time      2.6829: real time      2.6966
    TRIAL :  cpu time     85.8855: real time     86.3711
    CORREC:  cpu time    101.9924: real time    104.5498
    CHARGE:  cpu time      0.2603: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    191.0787: real time    194.1388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1953450E-02  (-0.1682048E-02)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857072 magnetization       3.5726668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66610081
  -exchange      EXHF   =      4799.98834725
  -V(xc)+E(xc)   XCENC  =      1967.01394656
  PAW double counting   =    318908.67928506  -318031.16776726
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18555165
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19133161 eV

  energy without entropy =    -2095.16312213  energy(sigma->0) =    -2095.17722687
  exchange ACFDT corr.  =        -0.62401726  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2449
    SETDIJ:  cpu time      2.6919: real time      2.7042
    TRIAL :  cpu time     86.2705: real time     86.7397
    CORREC:  cpu time     86.2346: real time     86.6893
    CHARGE:  cpu time      0.2584: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.6997: real time    176.6514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1685096E-02  (-0.3304485E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857472 magnetization       3.5726730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.65422075
  -exchange      EXHF   =      4799.98774347
  -V(xc)+E(xc)   XCENC  =      1967.01366526
  PAW double counting   =    318909.23013084  -318031.71858171
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19826305
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19301670 eV

  energy without entropy =    -2095.16480722  energy(sigma->0) =    -2095.17891196
  exchange ACFDT corr.  =        -0.62410549  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2463
    SETDIJ:  cpu time      2.6943: real time      2.7064
    TRIAL :  cpu time     85.8854: real time     86.3414
    CORREC:  cpu time     86.1538: real time     86.6139
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.2499: real time    176.1826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305306E-03  (-0.5205685E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857744 magnetization       3.5726666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66268613
  -exchange      EXHF   =      4799.98831933
  -V(xc)+E(xc)   XCENC  =      1967.01392684
  PAW double counting   =    318909.64057297  -318032.12919875
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19079072
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19334723 eV

  energy without entropy =    -2095.16513775  energy(sigma->0) =    -2095.17924249
  exchange ACFDT corr.  =        -0.62409162  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2524: real time      0.2538
    SETDIJ:  cpu time      2.6968: real time      2.7083
    TRIAL :  cpu time     85.9913: real time     86.4538
    CORREC:  cpu time     86.2039: real time     86.6697
    CHARGE:  cpu time      0.2638: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    175.4203: real time    176.3650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5203384E-04  (-0.1220533E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857700 magnetization       3.5726654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66292082
  -exchange      EXHF   =      4799.98847291
  -V(xc)+E(xc)   XCENC  =      1967.01399745
  PAW double counting   =    318909.76016456  -318032.24875963
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19086298
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19339927 eV

  energy without entropy =    -2095.16518979  energy(sigma->0) =    -2095.17929453
  exchange ACFDT corr.  =        -0.62408346  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2472
    SETDIJ:  cpu time      2.6999: real time      2.7116
    TRIAL :  cpu time     85.8383: real time     86.2868
    CORREC:  cpu time     86.0503: real time     86.5152
    CHARGE:  cpu time      0.2582: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.1040: real time    176.0344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219192E-04  (-0.3101038E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857723 magnetization       3.5726658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66376818
  -exchange      EXHF   =      4799.98850721
  -V(xc)+E(xc)   XCENC  =      1967.01401037
  PAW double counting   =    318909.58483905  -318032.07340765
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19010150
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19341146 eV

  energy without entropy =    -2095.16520198  energy(sigma->0) =    -2095.17930672
  exchange ACFDT corr.  =        -0.62408577  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2462
    SETDIJ:  cpu time      2.6946: real time      2.7062
    TRIAL :  cpu time     86.1237: real time     86.5818
    CORREC:  cpu time     86.2424: real time     86.7044
    CHARGE:  cpu time      0.2645: real time      0.2657
    --------------------------------------------
      LOOP:  cpu time    175.5778: real time    176.5143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3084208E-05  (-0.1022647E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857759 magnetization       3.5726661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66346629
  -exchange      EXHF   =      4799.98847463
  -V(xc)+E(xc)   XCENC  =      1967.01399330
  PAW double counting   =    318909.38537751  -318031.87398088
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19032205
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19341454 eV

  energy without entropy =    -2095.16520506  energy(sigma->0) =    -2095.17930980
  exchange ACFDT corr.  =        -0.62408805  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2457
    SETDIJ:  cpu time      2.6941: real time      2.7060
    TRIAL :  cpu time     85.6601: real time     86.1116
    CORREC:  cpu time     86.2828: real time     86.7480
    CHARGE:  cpu time      0.2594: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    175.1419: real time    176.0819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012842E-05  (-0.4250619E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857768 magnetization       3.5726658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66361043
  -exchange      EXHF   =      4799.98849204
  -V(xc)+E(xc)   XCENC  =      1967.01399898
  PAW double counting   =    318909.28799087  -318031.77660625
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19019000
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19341555 eV

  energy without entropy =    -2095.16520608  energy(sigma->0) =    -2095.17931081
  exchange ACFDT corr.  =        -0.62408898  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2462
    SETDIJ:  cpu time      2.6945: real time      2.7068
    TRIAL :  cpu time     86.0841: real time     86.5518
    CORREC:  cpu time     86.1099: real time     86.6067
    EDDIAG:  cpu time     82.6972: real time     83.1222
    CHARGE:  cpu time      0.2961: real time      0.2975
    --------------------------------------------
      LOOP:  cpu time    258.1273: real time    259.5452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4240683E-06  (-0.2043682E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857774 magnetization       3.5726656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60300037
  -Hartree energ DENC   =    -27113.66394818
  -exchange      EXHF   =      4799.98852400
  -V(xc)+E(xc)   XCENC  =      1967.01401000
  PAW double counting   =    318909.25533923  -318031.74394334
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18990364
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19341598 eV

  energy without entropy =    -2095.16520650  energy(sigma->0) =    -2095.17931124
  exchange ACFDT corr.  =        -0.62409021  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9232


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0989       3  -5.2813       4  -5.1668       5  -5.1301
       6  -5.1742       7  -5.1359       8  -5.2690       9  -5.2533      10  -5.1527
      11  -5.1703      12  -5.0965      13  -5.1931      14  -5.2080      15  -5.1149
      16  -5.2705      17 -70.7247      18 -70.7503      19 -70.6996      20 -70.7313
      21 -71.1987      22 -70.6957      23 -70.7079      24 -70.7335      25 -70.6943
      26 -70.8877      27 -70.7350      28 -70.7027      29 -70.7408      30 -70.7817
      31 -71.0752      32 -81.9819      33 -82.0306      34 -82.0860      35 -82.0961
      36 -82.0052      37 -81.9676      38 -82.0277      39 -82.0197      40 -82.0966
      41 -82.0782      42 -81.9729      43 -81.9519      44 -82.0675      45 -82.1522
      46 -81.9919      47 -81.9822      48 -82.0567      49 -82.1340      50 -81.9676
      51 -81.9912      52 -82.1389      53 -81.9937      54 -81.9562      55 -81.9623
      56 -81.9812      57 -81.9796      58 -82.0877      59 -82.0161      60 -82.0014
      61 -81.9869      62 -82.0451      63 -82.1248      64 -82.0191      65 -81.6576
      66 -81.6300      67 -81.6217      68 -81.6590      69 -81.8188      70 -81.6085
      71 -81.6229      72 -81.6286      73 -81.5793      74 -82.0575      75 -81.6571
      76 -81.6190      77 -81.6252      78 -81.6650      79 -82.2777      80 -63.4563
      81 -63.6224      82 -63.3786      83 -63.3927      84 -63.8164      85 -63.5170
      86 -63.4358      87 -63.3830      88 -63.3964      89 -63.4489      90 -63.4796
      91 -63.5995      92 -63.4219      93 -63.3808      94 -63.4970      95 -63.4273
      96 -64.5086      97 -64.3292      98 -64.2412      99 -64.2369     100 -64.3108
     101 -64.3606     102 -64.2161     103 -64.2350     104 -64.2422     105 -64.2105
     106 -64.5580     107 -64.2740     108 -64.2422     109 -64.2477     110 -64.2948
     111 -64.6583     112 -63.3811     113 -63.8636     114 -63.2993     115 -63.3438
     116 -63.7167     117 -63.3466     118 -63.2937     119 -63.2974     120 -63.3074
     121 -63.3310     122 -63.3752     123 -63.4157     124 -63.3500     125 -63.3084
     126 -63.4853     127 -63.4058     128 -64.3889     129 -64.1988     130 -64.1226
     131 -64.1488     132 -64.1598     133 -64.2374     134 -64.1234     135 -64.1093
     136 -64.1116     137 -64.0842     138 -64.4304     139 -64.1861     140 -64.1296
     141 -64.1181     142 -64.2080     143 -64.5630     144 -64.2942     145 -63.1035
     146 -63.1168     147 -63.0824     148 -63.1144     149 -63.4463     150 -63.0634
     151 -63.0956     152 -63.1038     153 -63.0484     154 -63.4021     155 -63.1056
     156 -63.0792     157 -63.1021     158 -63.1291     159 -64.0928     160 -64.1833
     161 -64.2620     162 -64.1778     163 -64.1765     164 -64.2219     165 -64.1466
     166 -64.1376     167 -64.1532     168 -64.2009     169 -64.1697     170 -64.1637
     171 -64.1294     172 -64.2166     173 -64.2182     174 -64.1578     175 -64.1995
     176 -63.1005     177 -63.0382     178 -64.3563     179 -63.1250     180 -63.0615
     181 -63.0770     182 -63.1184     183 -64.5849     184 -63.3966     185 -63.1059
     186 -63.0892     187 -63.0598     188 -63.1174     189 -63.3469     190 -63.0513
     191 -63.1005     192 -64.2409     193 -64.2141     194 -64.3066     195 -64.2939
     196 -64.2198     197 -64.2149     198 -64.2627     199 -64.3068     200 -64.2993
     201 -64.3771     202 -64.1935     203 -64.2012     204 -64.3713     205 -64.2802
     206 -64.1938     207 -64.2092     208 -42.6998



 E-fermi :  -1.2448     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2266523299

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8143      1.00000
      2     -23.7511      1.00000
      3     -23.7171      1.00000
      4     -23.6961      1.00000
      5     -23.5929      1.00000
      6     -23.5838      1.00000
      7     -23.5551      1.00000
      8     -23.5503      1.00000
      9     -23.4650      1.00000
     10     -23.3745      1.00000
     11     -23.3372      1.00000
     12     -23.2869      1.00000
     13     -23.2711      1.00000
     14     -23.2543      1.00000
     15     -23.2462      1.00000
     16     -23.2252      1.00000
     17     -23.0492      1.00000
     18     -23.0283      1.00000
     19     -23.0122      1.00000
     20     -22.9969      1.00000
     21     -22.9895      1.00000
     22     -22.9835      1.00000
     23     -22.9622      1.00000
     24     -22.9579      1.00000
     25     -22.9518      1.00000
     26     -22.9455      1.00000
     27     -22.9306      1.00000
     28     -22.9264      1.00000
     29     -22.7010      1.00000
     30     -22.6198      1.00000
     31     -22.5769      1.00000
     32     -22.5487      1.00000
     33     -22.4485      1.00000
     34     -22.3988      1.00000
     35     -22.3680      1.00000
     36     -22.3443      1.00000
     37     -22.3391      1.00000
     38     -22.3365      1.00000
     39     -22.3157      1.00000
     40     -22.3099      1.00000
     41     -22.2978      1.00000
     42     -22.2892      1.00000
     43     -22.2750      1.00000
     44     -22.2609      1.00000
     45     -22.1373      1.00000
     46     -21.9732      1.00000
     47     -21.9375      1.00000
     48     -21.9058      1.00000
     49     -21.8619      1.00000
     50     -21.8556      1.00000
     51     -21.8533      1.00000
     52     -21.8286      1.00000
     53     -21.8206      1.00000
     54     -21.8174      1.00000
     55     -21.8155      1.00000
     56     -21.8137      1.00000
     57     -21.8065      1.00000
     58     -21.8001      1.00000
     59     -21.7970      1.00000
     60     -21.7903      1.00000
     61     -21.7863      1.00000
     62     -21.7780      1.00000
     63     -21.7608      1.00000
     64     -21.7540      1.00000
     65     -21.7492      1.00000
     66     -21.7441      1.00000
     67     -21.7379      1.00000
     68     -21.5977      1.00000
     69     -21.5803      1.00000
     70     -21.5168      1.00000
     71     -21.4936      1.00000
     72     -21.4789      1.00000
     73     -21.4473      1.00000
     74     -21.4343      1.00000
     75     -21.4120      1.00000
     76     -21.4007      1.00000
     77     -21.3831      1.00000
     78     -21.3719      1.00000
     79     -21.3641      1.00000
     80     -21.3559      1.00000
     81     -21.3242      1.00000
     82     -21.3163      1.00000
     83     -21.2885      1.00000
     84     -21.2857      1.00000
     85     -21.2779      1.00000
     86     -21.2651      1.00000
     87     -21.2333      1.00000
     88     -21.1530      1.00000
     89     -21.1434      1.00000
     90     -21.0875      1.00000
     91     -21.0803      1.00000
     92     -21.0701      1.00000
     93     -21.0480      1.00000
     94     -21.0465      1.00000
     95     -21.0290      1.00000
     96     -21.0113      1.00000
     97     -21.0007      1.00000
     98     -20.9871      1.00000
     99     -20.9821      1.00000
    100     -20.9748      1.00000
    101     -20.9705      1.00000
    102     -20.9616      1.00000
    103     -20.9542      1.00000
    104     -20.9531      1.00000
    105     -20.9316      1.00000
    106     -20.9159      1.00000
    107     -20.9140      1.00000
    108     -20.9055      1.00000
    109     -20.8959      1.00000
    110     -20.8859      1.00000
    111     -20.8797      1.00000
    112     -20.8761      1.00000
    113     -20.8723      1.00000
    114     -20.8706      1.00000
    115     -20.8347      1.00000
    116     -20.8224      1.00000
    117     -20.7330      1.00000
    118     -20.7269      1.00000
    119     -20.6965      1.00000
    120     -20.6860      1.00000
    121     -20.6554      1.00000
    122     -20.6500      1.00000
    123     -20.5446      1.00000
    124     -20.5420      1.00000
    125     -20.5217      1.00000
    126     -20.5148      1.00000
    127     -20.4832      1.00000
    128     -20.4761      1.00000
    129     -13.5586      1.00000
    130     -13.5530      1.00000
    131     -13.5480      1.00000
    132     -13.5413      1.00000
    133     -13.5316      1.00000
    134     -13.5300      1.00000
    135     -13.5227      1.00000
    136     -13.5163      1.00000
    137     -13.5122      1.00000
    138     -13.4999      1.00000
    139     -13.4975      1.00000
    140     -13.4903      1.00000
    141     -13.4852      1.00000
    142     -13.4824      1.00000
    143     -13.4762      1.00000
    144     -13.4749      1.00000
    145     -13.4624      1.00000
    146     -13.4572      1.00000
    147     -13.4549      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4482      1.00000
    151     -13.4351      1.00000
    152     -13.4293      1.00000
    153     -13.4247      1.00000
    154     -13.4240      1.00000
    155     -13.4184      1.00000
    156     -13.4164      1.00000
    157     -13.4083      1.00000
    158     -13.4074      1.00000
    159     -13.3947      1.00000
    160     -13.3943      1.00000
    161     -13.3900      1.00000
    162     -13.3853      1.00000
    163     -13.3849      1.00000
    164     -13.3800      1.00000
    165     -13.3761      1.00000
    166     -13.3736      1.00000
    167     -13.3712      1.00000
    168     -13.3706      1.00000
    169     -13.3557      1.00000
    170     -13.3534      1.00000
    171     -13.3503      1.00000
    172     -13.3368      1.00000
    173     -13.3344      1.00000
    174     -13.3207      1.00000
    175     -13.3048      1.00000
    176     -13.3006      1.00000
    177     -11.5752      1.00000
    178     -11.4689      1.00000
    179     -11.3956      1.00000
    180     -11.3695      1.00000
    181     -10.9634      1.00000
    182     -10.9544      1.00000
    183     -10.8617      1.00000
    184     -10.8372      1.00000
    185     -10.8208      1.00000
    186     -10.8030      1.00000
    187     -10.7504      1.00000
    188     -10.7171      1.00000
    189     -10.6782      1.00000
    190     -10.6042      1.00000
    191     -10.5693      1.00000
    192     -10.5217      1.00000
    193     -10.2141      1.00000
    194     -10.1580      1.00000
    195     -10.1248      1.00000
    196     -10.0997      1.00000
    197     -10.0406      1.00000
    198     -10.0014      1.00000
    199      -9.9660      1.00000
    200      -9.9625      1.00000
    201      -9.9319      1.00000
    202      -9.8329      1.00000
    203      -9.8042      1.00000
    204      -9.7729      1.00000
    205      -9.5428      1.00000
    206      -9.4754      1.00000
    207      -9.3115      1.00000
    208      -9.2647      1.00000
    209      -9.0641      1.00000
    210      -9.0374      1.00000
    211      -9.0215      1.00000
    212      -8.9321      1.00000
    213      -8.8906      1.00000
    214      -8.8441      1.00000
    215      -8.8355      1.00000
    216      -8.8076      1.00000
    217      -8.8060      1.00000
    218      -8.7818      1.00000
    219      -8.7595      1.00000
    220      -8.7439      1.00000
    221      -8.6403      1.00000
    222      -8.5752      1.00000
    223      -8.4731      1.00000
    224      -8.4028      1.00000
    225      -8.3552      1.00000
    226      -8.1986      1.00000
    227      -8.1865      1.00000
    228      -8.1425      1.00000
    229      -8.0591      1.00000
    230      -8.0357      1.00000
    231      -7.9920      1.00000
    232      -7.9828      1.00000
    233      -7.9719      1.00000
    234      -7.9468      1.00000
    235      -7.9123      1.00000
    236      -7.9008      1.00000
    237      -7.8894      1.00000
    238      -7.8620      1.00000
    239      -7.8391      1.00000
    240      -7.8209      1.00000
    241      -7.8049      1.00000
    242      -7.7853      1.00000
    243      -7.7729      1.00000
    244      -7.7168      1.00000
    245      -7.7129      1.00000
    246      -7.6908      1.00000
    247      -7.6647      1.00000
    248      -7.6381      1.00000
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    250      -7.5539      1.00000
    251      -7.5381      1.00000
    252      -7.5259      1.00000
    253      -7.5152      1.00000
    254      -7.4697      1.00000
    255      -7.4472      1.00000
    256      -7.4033      1.00000
    257      -7.3974      1.00000
    258      -7.3917      1.00000
    259      -7.3422      1.00000
    260      -7.3319      1.00000
    261      -7.2828      1.00000
    262      -7.1983      1.00000
    263      -6.8872      1.00000
    264      -6.8548      1.00000
    265      -6.8339      1.00000
    266      -6.8002      1.00000
    267      -6.7749      1.00000
    268      -6.7696      1.00000
    269      -6.7435      1.00000
    270      -6.7365      1.00000
    271      -6.7014      1.00000
    272      -6.6941      1.00000
    273      -6.6774      1.00000
    274      -6.6547      1.00000
    275      -6.6405      1.00000
    276      -6.5980      1.00000
    277      -6.5946      1.00000
    278      -6.5682      1.00000
    279      -6.5504      1.00000
    280      -6.5439      1.00000
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    282      -6.4840      1.00000
    283      -6.4644      1.00000
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    286      -6.3990      1.00000
    287      -6.3870      1.00000
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    289      -6.3598      1.00000
    290      -6.3143      1.00000
    291      -6.2890      1.00000
    292      -6.2830      1.00000
    293      -6.2481      1.00000
    294      -6.2230      1.00000
    295      -6.2055      1.00000
    296      -6.1851      1.00000
    297      -6.1804      1.00000
    298      -6.1683      1.00000
    299      -6.1422      1.00000
    300      -6.1269      1.00000
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    730      11.7482      0.00000
    731      11.8062      0.00000
    732      11.8120      0.00000
    733      11.8377      0.00000
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    736      11.8550      0.00000
    737      11.8642      0.00000
    738      11.8735      0.00000
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    746      12.0008      0.00000
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    767      12.2791      0.00000
    768      12.3433      0.00000
 Fermi energy:        -1.2448425694

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7800      1.00000
      2     -23.7476      1.00000
      3     -23.7185      1.00000
      4     -23.6906      1.00000
      5     -23.5866      1.00000
      6     -23.5822      1.00000
      7     -23.5550      1.00000
      8     -23.5462      1.00000
      9     -23.4137      1.00000
     10     -23.3827      1.00000
     11     -23.3420      1.00000
     12     -23.2840      1.00000
     13     -23.2644      1.00000
     14     -23.2503      1.00000
     15     -23.2425      1.00000
     16     -23.2213      1.00000
     17     -23.0401      1.00000
     18     -23.0212      1.00000
     19     -23.0052      1.00000
     20     -22.9991      1.00000
     21     -22.9921      1.00000
     22     -22.9790      1.00000
     23     -22.9601      1.00000
     24     -22.9537      1.00000
     25     -22.9490      1.00000
     26     -22.9419      1.00000
     27     -22.9273      1.00000
     28     -22.9216      1.00000
     29     -22.6367      1.00000
     30     -22.6146      1.00000
     31     -22.5774      1.00000
     32     -22.5434      1.00000
     33     -22.4312      1.00000
     34     -22.3826      1.00000
     35     -22.3595      1.00000
     36     -22.3414      1.00000
     37     -22.3328      1.00000
     38     -22.3325      1.00000
     39     -22.3114      1.00000
     40     -22.3085      1.00000
     41     -22.2998      1.00000
     42     -22.2872      1.00000
     43     -22.2745      1.00000
     44     -22.2522      1.00000
     45     -21.9645      1.00000
     46     -21.9447      1.00000
     47     -21.9120      1.00000
     48     -21.8629      1.00000
     49     -21.8605      1.00000
     50     -21.8489      1.00000
     51     -21.8368      1.00000
     52     -21.8206      1.00000
     53     -21.8183      1.00000
     54     -21.8172      1.00000
     55     -21.8133      1.00000
     56     -21.8073      1.00000
     57     -21.7996      1.00000
     58     -21.7971      1.00000
     59     -21.7900      1.00000
     60     -21.7862      1.00000
     61     -21.7775      1.00000
     62     -21.7581      1.00000
     63     -21.7492      1.00000
     64     -21.7440      1.00000
     65     -21.7381      1.00000
     66     -21.7340      1.00000
     67     -21.6065      1.00000
     68     -21.5732      1.00000
     69     -21.5372      1.00000
     70     -21.4886      1.00000
     71     -21.4678      1.00000
     72     -21.4449      1.00000
     73     -21.4241      1.00000
     74     -21.4131      1.00000
     75     -21.3813      1.00000
     76     -21.3708      1.00000
     77     -21.3650      1.00000
     78     -21.3239      1.00000
     79     -21.3231      1.00000
     80     -21.2884      1.00000
     81     -21.2848      1.00000
     82     -21.2739      1.00000
     83     -21.2460      1.00000
     84     -21.2222      1.00000
     85     -21.1639      1.00000
     86     -21.1613      1.00000
     87     -21.1407      1.00000
     88     -21.1219      1.00000
     89     -21.0969      1.00000
     90     -21.0775      1.00000
     91     -21.0675      1.00000
     92     -21.0626      1.00000
     93     -21.0451      1.00000
     94     -21.0425      1.00000
     95     -21.0102      1.00000
     96     -21.0010      1.00000
     97     -20.9962      1.00000
     98     -20.9819      1.00000
     99     -20.9750      1.00000
    100     -20.9726      1.00000
    101     -20.9702      1.00000
    102     -20.9607      1.00000
    103     -20.9533      1.00000
    104     -20.9445      1.00000
    105     -20.9162      1.00000
    106     -20.9156      1.00000
    107     -20.9136      1.00000
    108     -20.8976      1.00000
    109     -20.8935      1.00000
    110     -20.8840      1.00000
    111     -20.8788      1.00000
    112     -20.8723      1.00000
    113     -20.8706      1.00000
    114     -20.8345      1.00000
    115     -20.8288      1.00000
    116     -20.8223      1.00000
    117     -20.7326      1.00000
    118     -20.7269      1.00000
    119     -20.6956      1.00000
    120     -20.6860      1.00000
    121     -20.6553      1.00000
    122     -20.6500      1.00000
    123     -20.5443      1.00000
    124     -20.5419      1.00000
    125     -20.5209      1.00000
    126     -20.5149      1.00000
    127     -20.4832      1.00000
    128     -20.4761      1.00000
    129     -13.5590      1.00000
    130     -13.5531      1.00000
    131     -13.5480      1.00000
    132     -13.5414      1.00000
    133     -13.5318      1.00000
    134     -13.5301      1.00000
    135     -13.5227      1.00000
    136     -13.5163      1.00000
    137     -13.5122      1.00000
    138     -13.4999      1.00000
    139     -13.4978      1.00000
    140     -13.4898      1.00000
    141     -13.4854      1.00000
    142     -13.4826      1.00000
    143     -13.4763      1.00000
    144     -13.4750      1.00000
    145     -13.4618      1.00000
    146     -13.4572      1.00000
    147     -13.4549      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4482      1.00000
    151     -13.4350      1.00000
    152     -13.4293      1.00000
    153     -13.4247      1.00000
    154     -13.4240      1.00000
    155     -13.4183      1.00000
    156     -13.4161      1.00000
    157     -13.4083      1.00000
    158     -13.4074      1.00000
    159     -13.3947      1.00000
    160     -13.3943      1.00000
    161     -13.3900      1.00000
    162     -13.3852      1.00000
    163     -13.3849      1.00000
    164     -13.3799      1.00000
    165     -13.3761      1.00000
    166     -13.3736      1.00000
    167     -13.3712      1.00000
    168     -13.3706      1.00000
    169     -13.3557      1.00000
    170     -13.3533      1.00000
    171     -13.3503      1.00000
    172     -13.3367      1.00000
    173     -13.3344      1.00000
    174     -13.3207      1.00000
    175     -13.3047      1.00000
    176     -13.3006      1.00000
    177     -11.5686      1.00000
    178     -11.4563      1.00000
    179     -11.3790      1.00000
    180     -11.3416      1.00000
    181     -10.9569      1.00000
    182     -10.9409      1.00000
    183     -10.8282      1.00000
    184     -10.8166      1.00000
    185     -10.8093      1.00000
    186     -10.7713      1.00000
    187     -10.7129      1.00000
    188     -10.6984      1.00000
    189     -10.6566      1.00000
    190     -10.5912      1.00000
    191     -10.5494      1.00000
    192     -10.4918      1.00000
    193     -10.1665      1.00000
    194     -10.1224      1.00000
    195     -10.0952      1.00000
    196     -10.0563      1.00000
    197     -10.0334      1.00000
    198      -9.9949      1.00000
    199      -9.9506      1.00000
    200      -9.9071      1.00000
    201      -9.8361      1.00000
    202      -9.8136      1.00000
    203      -9.7730      1.00000
    204      -9.7673      1.00000
    205      -9.2570      1.00000
    206      -9.0578      1.00000
    207      -8.9875      1.00000
    208      -8.9578      1.00000
    209      -8.9156      1.00000
    210      -8.8863      1.00000
    211      -8.8290      1.00000
    212      -8.8225      1.00000
    213      -8.7956      1.00000
    214      -8.7828      1.00000
    215      -8.7641      1.00000
    216      -8.6653      1.00000
    217      -8.6169      1.00000
    218      -8.4768      1.00000
    219      -8.4173      1.00000
    220      -8.3728      1.00000
    221      -8.2188      1.00000
    222      -8.1882      1.00000
    223      -8.1315      1.00000
    224      -8.0765      1.00000
    225      -8.0371      1.00000
    226      -8.0075      1.00000
    227      -7.9865      1.00000
    228      -7.9690      1.00000
    229      -7.9632      1.00000
    230      -7.9121      1.00000
    231      -7.9038      1.00000
    232      -7.8877      1.00000
    233      -7.8594      1.00000
    234      -7.8389      1.00000
    235      -7.8217      1.00000
    236      -7.8098      1.00000
    237      -7.7853      1.00000
    238      -7.7762      1.00000
    239      -7.7206      1.00000
    240      -7.7128      1.00000
    241      -7.6927      1.00000
    242      -7.6855      1.00000
    243      -7.6321      1.00000
    244      -7.5883      1.00000
    245      -7.5579      1.00000
    246      -7.5478      1.00000
    247      -7.5264      1.00000
    248      -7.4982      1.00000
    249      -7.4735      1.00000
    250      -7.4568      1.00000
    251      -7.4041      1.00000
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    253      -7.3613      1.00000
    254      -7.3529      1.00000
    255      -7.3218      1.00000
    256      -7.2662      1.00000
    257      -7.1173      1.00000
    258      -6.9989      1.00000
    259      -6.8719      1.00000
    260      -6.8445      1.00000
    261      -6.8020      1.00000
    262      -6.7888      1.00000
    263      -6.7789      1.00000
    264      -6.7673      1.00000
    265      -6.7568      1.00000
    266      -6.7392      1.00000
    267      -6.7201      1.00000
    268      -6.6966      1.00000
    269      -6.6786      1.00000
    270      -6.6619      1.00000
    271      -6.6513      1.00000
    272      -6.6220      1.00000
    273      -6.5914      1.00000
    274      -6.5799      1.00000
    275      -6.5520      1.00000
    276      -6.5442      1.00000
    277      -6.5425      1.00000
    278      -6.5033      1.00000
    279      -6.4871      1.00000
    280      -6.4685      1.00000
    281      -6.4432      1.00000
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    285      -6.3740      1.00000
    286      -6.3642      1.00000
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    289      -6.2784      1.00000
    290      -6.2493      1.00000
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    293      -6.2003      1.00000
    294      -6.1654      1.00000
    295      -6.1485      1.00000
    296      -6.1431      1.00000
    297      -6.1267      1.00000
    298      -6.1115      1.00000
    299      -6.0695      1.00000
    300      -6.0569      1.00000
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    304      -5.9811      1.00000
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    311      -5.7368      1.00000
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    315      -5.5122      1.00000
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    317      -5.4495      1.00000
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    336      -5.0112      1.00000
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    340      -4.9352      1.00000
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    768      12.3558      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.052  -0.147  -0.770  -0.058   0.135  -0.032   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.581  -0.011  -0.058  -0.605   0.007  -0.071   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.770  -0.058   0.135   0.792   0.064  -0.122   0.036   0.002  -0.010   0.007  -0.026   0.004  -0.007
 -0.058  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.012   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.032  -0.071   0.043   0.036   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.007   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.641   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    156.5594: real time    157.4578
    FORNL :  cpu time      0.6608: real time      0.6642
    STRESS:  cpu time      2.0962: real time      2.1061
    FORCOR:  cpu time      0.2116: real time      0.2127
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.98623-13342.35838-14525.92012   331.55123  -222.78531   895.22297
  Hartree  8697.44716  9744.88911  8671.32765   208.03415  -170.13125   710.89235
  E(xc)   -3261.09741 -3257.02274 -3259.96031    -0.99732    -0.05633     0.28579
  Local  -10022.84916-12222.59364 -9965.22012  -534.84847   397.52128 -1602.47826
  n-local  -530.34939  -581.87277  -550.31418    13.05677     0.03126    -3.29153
  augment   651.95972   657.59377   653.55284    -3.82061     0.21670    -0.83780
  Kinetic 19621.62889 19629.98572 19621.11574   -10.55927     7.46128    -1.50994
  Fock    -3082.95588 -3078.52985 -3082.25743     0.35256    -1.31652     0.93805
  -------------------------------------------------------------------------------------
  Total     -48.98191   -52.68839   -40.45556     2.76904    10.94110    -0.77837
  in kB     -25.89383   -27.85323   -21.38646     1.46383     5.78391    -0.41148
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.926E+01 0.308E+02   -.389E+01 0.957E+01 -.303E+02   0.281E+00 -.223E+00 -.433E+00
   0.207E+01 -.587E+01 0.206E+02   -.242E+01 0.562E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.101E+01 0.706E+01 0.277E+02   -.954E+00 -.785E+01 -.273E+02   -.305E-01 0.574E+00 -.279E+00
   -.389E+01 -.114E+02 0.313E+02   0.342E+01 0.109E+02 -.308E+02   0.343E+00 0.329E+00 -.400E+00
   0.414E+01 -.701E+01 0.317E+02   -.442E+01 0.678E+01 -.311E+02   0.207E+00 0.165E+00 -.455E+00
   0.554E+01 0.403E+01 0.233E+02   -.584E+01 -.398E+01 -.228E+02   0.222E+00 -.328E-01 -.389E+00
   0.903E+00 -.603E+01 0.289E+02   -.140E+01 0.563E+01 -.284E+02   0.363E+00 0.286E+00 -.390E+00
   0.190E+02 -.174E+02 0.266E+02   -.188E+02 0.166E+02 -.261E+02   -.109E+00 0.581E+00 -.347E+00
   0.202E+00 0.176E+01 -.186E+02   0.387E-01 -.145E+01 0.183E+02   -.179E+00 -.236E+00 0.255E+00
   -.105E+01 0.894E+01 -.273E+02   0.131E+01 -.862E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.278E+01 0.656E+01 -.287E+02   0.308E+01 -.652E+01 0.280E+02   -.220E+00 -.350E-01 0.509E+00
   -.368E+01 0.455E+01 -.258E+02   0.400E+01 -.431E+01 0.252E+02   -.234E+00 -.183E+00 0.409E+00
   -.670E+01 0.274E+01 -.224E+02   0.708E+01 -.239E+01 0.219E+02   -.277E+00 -.261E+00 0.346E+00
   -.148E+02 0.157E+02 -.477E+02   0.151E+02 -.153E+02 0.474E+02   -.165E+00 -.329E+00 0.269E+00
   -.422E+01 0.729E+01 -.265E+02   0.456E+01 -.704E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.270E+01 -.127E+02 -.335E+02   0.309E+01 0.123E+02 0.328E+02   -.293E+00 0.228E+00 0.518E+00
   -.134E+02 -.493E+01 -.565E+01   0.126E+02 0.457E+01 0.479E+01   0.871E+00 0.391E+00 0.888E+00
   -.111E+02 -.791E+01 -.699E+01   0.104E+02 0.722E+01 0.614E+01   0.772E+00 0.752E+00 0.883E+00
   -.123E+02 -.714E+01 -.601E+01   0.115E+02 0.641E+01 0.523E+01   0.797E+00 0.799E+00 0.808E+00
   -.113E+02 -.742E+01 -.457E+01   0.108E+02 0.680E+01 0.389E+01   0.545E+00 0.676E+00 0.703E+00
   -.119E+02 -.570E+01 -.624E+01   0.118E+02 0.614E+01 0.596E+01   0.402E-01 -.442E+00 0.284E+00
   -.123E+02 -.617E+01 -.521E+01   0.115E+02 0.553E+01 0.442E+01   0.792E+00 0.690E+00 0.827E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.507E+01   0.806E+00 0.696E+00 0.729E+00
   0.128E+02 0.822E+01 0.652E+01   -.120E+02 -.756E+01 -.571E+01   -.796E+00 -.722E+00 -.845E+00
   0.127E+02 0.548E+01 0.559E+01   -.120E+02 -.487E+01 -.482E+01   -.801E+00 -.671E+00 -.803E+00
   0.147E+02 0.725E+01 0.903E+01   -.141E+02 -.655E+01 -.869E+01   -.559E+00 -.765E+00 -.354E+00
   0.130E+02 0.866E+01 0.572E+01   -.123E+02 -.798E+01 -.485E+01   -.780E+00 -.735E+00 -.907E+00
   0.115E+02 0.700E+01 0.503E+01   -.107E+02 -.631E+01 -.428E+01   -.848E+00 -.748E+00 -.771E+00
   0.966E+01 0.245E+01 0.280E+01   -.889E+01 -.183E+01 -.197E+01   -.813E+00 -.678E+00 -.861E+00
   0.116E+02 0.686E+01 0.719E+01   -.108E+02 -.620E+01 -.637E+01   -.885E+00 -.724E+00 -.852E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.893E-01
   -.188E+02 -.126E+02 -.173E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.413E+00 0.483E+00
   -.155E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.562E+00 0.638E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.135E+00 0.721E+00
   -.191E+02 -.591E+01 -.225E+02   0.210E+02 0.591E+01 0.220E+02   -.187E+01 0.579E-02 0.441E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.492E+00 0.703E+00
   -.192E+02 -.141E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.385E+00 0.435E+00
   -.168E+02 -.120E+02 -.154E+02   0.190E+02 0.122E+02 0.150E+02   -.207E+01 -.264E+00 0.401E+00
   -.186E+02 -.104E+02 -.193E+02   0.209E+02 0.106E+02 0.187E+02   -.227E+01 -.143E+00 0.607E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.296E-02 -.601E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.110E+00 -.476E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.215E+01 0.434E+00 -.585E+00
   0.187E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.201E+01 0.388E+00 -.433E+00
   -.449E-02 0.991E+01 0.190E+02   -.164E+01 -.103E+02 -.183E+02   0.163E+01 0.422E+00 -.743E+00
   0.185E+02 0.118E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.204E+00 -.926E+00
   0.178E+02 0.101E+02 0.176E+02   -.198E+02 -.104E+02 -.170E+02   0.202E+01 0.316E+00 -.620E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.563E+00 -.647E+00
   -.696E+01 0.580E+01 -.234E+02   0.947E+01 -.538E+01 0.205E+02   -.248E+01 -.416E+00 0.287E+01
   0.576E+01 0.533E+01 -.385E+02   -.370E+01 -.541E+01 0.367E+02   -.204E+01 0.807E-01 0.178E+01
   -.960E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.922E-01 0.262E+01
   -.924E+01 0.854E+01 -.269E+02   0.115E+02 -.858E+01 0.243E+02   -.223E+01 0.342E-01 0.261E+01
   -.966E+01 0.662E+01 -.250E+02   0.114E+02 -.649E+01 0.230E+02   -.167E+01 -.128E+00 0.190E+01
   -.127E+02 0.766E+01 -.285E+02   0.148E+02 -.740E+01 0.256E+02   -.211E+01 -.248E+00 0.290E+01
   -.656E+01 0.102E+02 -.255E+02   0.894E+01 -.101E+02 0.228E+02   -.235E+01 -.105E+00 0.267E+01
   -.751E+01 0.939E+01 -.252E+02   0.987E+01 -.926E+01 0.226E+02   -.233E+01 -.133E+00 0.258E+01
   0.127E+02 -.139E+02 0.261E+02   -.152E+02 0.138E+02 -.234E+02   0.242E+01 0.447E-01 -.260E+01
   0.912E+01 -.906E+01 0.235E+02   -.115E+02 0.904E+01 -.210E+02   0.230E+01 0.204E-01 -.247E+01
   0.974E+01 -.377E+01 0.254E+02   -.122E+02 0.302E+01 -.224E+02   0.246E+01 0.740E+00 -.301E+01
   0.606E+01 -.928E+01 0.269E+02   -.848E+01 0.892E+01 -.246E+02   0.239E+01 0.350E+00 -.224E+01
   0.207E+01 -.164E+02 0.248E+02   -.437E+01 0.163E+02 -.223E+02   0.227E+01 0.592E-01 -.253E+01
   0.695E+01 -.872E+01 0.232E+02   -.934E+01 0.877E+01 -.205E+02   0.235E+01 -.377E-01 -.273E+01
   0.654E+01 -.654E+01 0.247E+02   -.853E+01 0.631E+01 -.224E+02   0.197E+01 0.228E+00 -.232E+01
   0.783E+01 -.105E+02 0.281E+02   -.101E+02 0.968E+01 -.247E+02   0.222E+01 0.822E+00 -.336E+01
   0.181E+01 -.245E+02 0.553E+01   -.510E+01 0.230E+02 -.547E+01   0.323E+01 0.149E+01 -.666E-01
   0.332E+00 -.101E+02 -.157E+02   -.380E+01 0.811E+01 0.180E+02   0.342E+01 0.192E+01 -.223E+01
   0.106E+01 -.137E+02 -.112E+02   -.426E+01 0.119E+02 0.130E+02   0.315E+01 0.185E+01 -.178E+01
   0.114E+01 -.180E+02 -.129E+02   -.450E+01 0.160E+02 0.149E+02   0.331E+01 0.199E+01 -.193E+01
   0.330E+00 -.185E+02 -.116E+02   -.355E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.107E+00 -.155E+02 -.149E+02   -.306E+01 0.138E+02 0.163E+02   0.291E+01 0.172E+01 -.146E+01
   0.220E+00 -.149E+02 -.112E+02   -.363E+01 0.130E+02 0.133E+02   0.335E+01 0.189E+01 -.203E+01
   0.130E+01 -.177E+02 -.121E+02   -.445E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.110E+01 0.149E+02 0.140E+02   0.204E+01 -.130E+02 -.158E+02   -.310E+01 -.187E+01 0.183E+01
   -.113E+01 0.162E+02 0.112E+02   0.436E+01 -.142E+02 -.131E+02   -.318E+01 -.200E+01 0.191E+01
   0.138E+02 0.279E+02 0.210E+02   -.124E+02 -.266E+02 -.237E+02   -.142E+01 -.120E+01 0.269E+01
   -.789E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
   -.304E+01 0.143E+02 0.132E+02   0.638E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.170E+01 0.154E+02 0.757E+01   0.497E+01 -.134E+02 -.952E+01   -.322E+01 -.190E+01 0.192E+01
   -.478E+01 0.201E+02 0.154E+02   0.801E+01 -.180E+02 -.173E+02   -.317E+01 -.203E+01 0.187E+01
   0.583E+00 0.193E+02 0.128E+02   0.932E+00 -.178E+02 -.145E+02   -.150E+01 -.146E+01 0.170E+01
   0.677E+02 0.678E+02 -.183E+02   -.807E+02 -.814E+02 0.249E+02   0.105E+02 0.111E+02 -.530E+01
   0.674E+02 0.673E+02 -.201E+02   -.787E+02 -.809E+02 0.266E+02   0.914E+01 0.110E+02 -.527E+01
   0.646E+02 0.657E+02 -.189E+02   -.773E+02 -.785E+02 0.255E+02   0.103E+02 0.104E+02 -.538E+01
   0.645E+02 0.643E+02 -.203E+02   -.772E+02 -.769E+02 0.268E+02   0.102E+02 0.103E+02 -.531E+01
   -.288E+02 0.944E+02 -.393E+02   0.155E+02 -.108E+03 0.460E+02   0.109E+02 0.112E+02 -.546E+01
   0.615E+02 0.666E+02 -.196E+02   -.745E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.542E+01
   0.638E+02 0.586E+02 -.231E+02   -.765E+02 -.712E+02 0.298E+02   0.103E+02 0.102E+02 -.544E+01
   0.636E+02 0.642E+02 -.219E+02   -.764E+02 -.770E+02 0.285E+02   0.104E+02 0.104E+02 -.536E+01
   -.654E+02 -.649E+02 0.192E+02   0.782E+02 0.777E+02 -.258E+02   -.104E+02 -.104E+02 0.537E+01
   -.640E+02 -.708E+02 0.161E+02   0.769E+02 0.830E+02 -.227E+02   -.105E+02 -.987E+01 0.538E+01
   -.688E+02 -.656E+02 0.222E+02   0.817E+02 0.785E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.669E+02 -.509E+02 0.105E+02   0.787E+02 0.629E+02 -.168E+02   -.955E+01 -.980E+01 0.513E+01
   -.629E+02 -.601E+02 0.214E+02   0.757E+02 0.729E+02 -.280E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.685E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.103E+02 -.107E+02 0.561E+01
   -.582E+02 -.691E+02 0.262E+02   0.704E+02 0.825E+02 -.332E+02   -.981E+01 -.108E+02 0.567E+01
   -.628E+02 -.637E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.528E+01
   -.312E+02 -.579E+02 -.794E+02   0.386E+02 0.671E+02 0.952E+02   -.602E+01 -.745E+01 -.128E+02
   -.162E+02 -.455E+02 -.105E+03   0.218E+02 0.533E+02 0.122E+03   -.453E+01 -.632E+01 -.143E+02
   -.331E+02 -.423E+02 -.818E+02   0.404E+02 0.503E+02 0.978E+02   -.595E+01 -.641E+01 -.129E+02
   -.311E+02 -.517E+02 -.890E+02   0.380E+02 0.599E+02 0.105E+03   -.560E+01 -.660E+01 -.132E+02
   -.314E+02 -.508E+02 -.881E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.353E+02 -.450E+02 -.930E+02   0.430E+02 0.535E+02 0.109E+03   -.629E+01 -.688E+01 -.131E+02
   -.289E+02 -.455E+02 -.861E+02   0.360E+02 0.534E+02 0.102E+03   -.574E+01 -.638E+01 -.130E+02
   -.296E+02 -.484E+02 -.849E+02   0.369E+02 0.562E+02 0.101E+03   -.596E+01 -.636E+01 -.128E+02
   0.347E+02 0.433E+02 0.897E+02   -.417E+02 -.513E+02 -.106E+03   0.568E+01 0.649E+01 0.131E+02
   0.312E+02 0.474E+02 0.838E+02   -.384E+02 -.552E+02 -.999E+02   0.580E+01 0.631E+01 0.130E+02
   0.411E+02 0.607E+02 0.896E+02   -.481E+02 -.702E+02 -.105E+03   0.572E+01 0.769E+01 0.121E+02
   0.318E+02 0.455E+02 0.892E+02   -.395E+02 -.534E+02 -.105E+03   0.627E+01 0.632E+01 0.129E+02
   0.252E+02 0.405E+02 0.891E+02   -.324E+02 -.483E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.306E+02 0.474E+02 0.787E+02   -.381E+02 -.552E+02 -.947E+02   0.607E+01 0.631E+01 0.130E+02
   0.272E+02 0.505E+02 0.896E+02   -.346E+02 -.583E+02 -.106E+03   0.600E+01 0.632E+01 0.130E+02
   0.281E+02 0.477E+02 0.920E+02   -.344E+02 -.579E+02 -.107E+03   0.516E+01 0.832E+01 0.123E+02
   -.104E+03 -.366E+01 0.994E+01   0.121E+03 0.530E+01 -.123E+02   -.145E+02 -.134E+01 0.189E+01
   -.593E+02 -.961E+01 -.829E+02   0.782E+02 0.103E+02 0.811E+02   -.154E+02 -.508E+00 0.155E+01
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 -----------------------------------------------------------------------------------------------
   0.134E+00 -.189E+01 0.144E+01   0.178E-12 -.313E-12 -.519E-12   0.356E+00 0.114E+01 -.998E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60211      2.72924      4.97366         0.002409      0.011244     -0.007459
      1.60810     -1.00081     11.88559        -0.002288     -0.000950      0.002238
      1.86189     10.11051      4.95464         0.010273     -0.004094      0.001285
     -0.22863      6.48278     11.87424        -0.010072     -0.005167      0.000363
     10.92773      2.64909      4.99006         0.001186      0.000130      0.000879
      8.95202     -0.96041     11.84981         0.003006      0.008163     -0.004886
      9.09734     10.12677      4.99134        -0.007328     -0.004422      0.001835
      7.21000      6.46027     11.84220         0.013086     -0.005620      0.002475
     -0.06753      1.22652      1.92225        -0.002634     -0.003582      0.005269
     -2.03753     -2.43362      8.79695         0.000329      0.000862     -0.000025
     -1.86918      8.70448      1.87755         0.000533     -0.002166      0.001567
     -3.84710      5.08521      8.77607         0.002255      0.000047     -0.003626
      7.27394      1.22773      1.92026         0.002195      0.000266      0.001523
      5.29636     -2.40705      8.82141         0.000840      0.000491      0.003561
      5.47012      8.73345      1.89090         0.000814     -0.000311     -0.001384
      3.48363      5.01887      8.76784         0.001912     -0.008897      0.003215
      1.85093     -5.25432     12.34415        -0.003625     -0.002084      0.002842
      2.03427      5.95051      5.47038        -0.000291      0.000455     -0.000208
      0.05591      2.29419     12.33827         0.000153      0.000070     -0.001023
     11.18737     -1.59398      5.45746         0.000277      0.000480     -0.001621
      9.20382     -5.19831     12.34794         0.000459      0.001070      0.000686
      9.36300      5.93592      5.46126         0.001499      0.000992      0.000459
      7.38010      2.28281     12.34171        -0.000712      0.000613     -0.000293
     -0.29705      5.45042      1.41652        -0.000244     -0.002201     -0.000829
     -2.27898      1.81219      8.29934         0.001409     -0.000775      0.000336
     -2.12722     12.95665      1.38636        -0.002187     -0.001855     -0.003194
     -4.09185      9.30145      8.30037        -0.000642      0.000536      0.000565
      7.02093      5.44425      1.42772         0.001474      0.001241      0.000502
      5.04373      1.78347      8.30137         0.001703     -0.000797     -0.003012
      5.22473     12.96477      1.41858        -0.002314     -0.000885      0.000817
      3.24012      9.36228      8.26795         0.001348      0.003964      0.002910
      3.82963      5.39997      1.17276        -0.000602     -0.002486      0.002097
      1.84214      1.76379      8.06129         0.001303     -0.001908      0.001197
      2.02929     12.89948      1.17082        -0.002017     -0.001034      0.001150
      0.03153      9.28768      8.04142        -0.003536      0.005551      0.000469
     11.15969      5.39699      1.16912         0.001848      0.001200     -0.001052
      9.18613      1.74818      8.06206         0.002071      0.001523     -0.002455
      9.34432     12.91596      1.16206        -0.001983      0.000340     -0.002657
      7.36823      9.24450      8.05973        -0.000685      0.002238     -0.001107
     -0.28743     -1.50750      5.71782        -0.000851      0.000484     -0.002354
     -2.26876     -5.17036     12.56637         0.000089     -0.000687      0.001097
     -2.09429      5.99060      5.70365         0.002548      0.004652     -0.000884
     -4.07459      2.33655     12.58280        -0.000117     -0.001401      0.000027
      7.11621     -1.53033      5.71519         0.002790     -0.001594     -0.000424
      5.03062     -5.17047     12.60370        -0.001972      0.000268      0.002467
      5.22874      5.98497      5.71246         0.003497      0.001635     -0.001429
      3.24876      2.34025     12.58147        -0.001036      0.002795     -0.002945
      3.77054      2.42845      1.05839        -0.005693     -0.002353      0.004738
      1.74524     -1.22370      8.02994         0.003178     -0.004022     -0.000184
      1.97532      9.92478      1.07308        -0.000530     -0.001185     -0.001246
     -0.01648      6.29910      7.95656        -0.001217     -0.000613      0.000041
     11.09629      2.40123      1.08232         0.001096      0.000772      0.001142
      9.17124     -1.23007      7.96652         0.005000      0.001440     -0.000060
      9.30237      9.92709      1.07390         0.000482      0.002611     -0.001437
      7.31477      6.26838      7.95570        -0.000230      0.000336     -0.001288
     -0.23098      1.47019      5.80864         0.001002     -0.000625     -0.000368
     -2.22298     -2.18925     12.67820        -0.002917     -0.003220     -0.001557
     -2.04858      8.96909      5.80564        -0.000119      0.003849      0.002720
     -4.02377      5.31361     12.67724         0.000292     -0.002972     -0.002307
      7.09107      1.45132      5.81477         0.001831      0.000420     -0.001319
      5.09882     -2.19305     12.69116         0.001279      0.000837     -0.000570
      5.29460      8.96882      5.79827         0.007412      0.001147     -0.004244
      3.29101      5.31745     12.68217        -0.003474     -0.005618     -0.004361
      3.61964     -0.19648      2.67229        -0.003570     -0.003306      0.002875
      1.63129     -3.85307      9.63734        -0.002052      0.001383      0.006334
      1.83287      7.31787      2.74321        -0.001056     -0.001070      0.000387
     -0.15111      3.69225      9.62332         0.001649     -0.000196     -0.001102
     10.95630     -0.20592      2.74581         0.000669      0.002548      0.001084
      8.98383     -3.84083      9.60570         0.003349      0.003712     -0.000060
      9.15722      7.31534      2.74301        -0.002020     -0.002805     -0.003288
      7.17419      3.65750      9.62465         0.002299      0.000568     -0.001020
     -0.09172      4.07509      4.13618        -0.001670     -0.001056     -0.000216
     -2.07517      0.42281     11.01233         0.000080     -0.002116      0.003899
     -1.95464     11.56658      4.10615        -0.000884      0.002356      0.003821
     -3.87944      7.92414     11.01232        -0.001046      0.000498     -0.000421
      7.22727      4.06268      4.14464         0.000218      0.001158      0.000540
      5.24716      0.41393     11.02057         0.004149     -0.001454      0.000090
      5.48073     11.57349      4.12504        -0.000510      0.001268      0.001917
      3.40081      7.93241     11.02942        -0.003100      0.003647      0.003540
     -1.79944     -1.97684      5.84112         0.000436      0.000029     -0.002738
     -3.79774     -5.62014     12.70027        -0.001111      0.000740     -0.000937
     -3.61937      5.54727      5.84159         0.001953      0.001745     -0.001198
     -5.60156      1.89614     12.71921        -0.001619     -0.000444     -0.000834
      5.59899     -2.02189      5.87494         0.001917      0.003214      0.002345
      3.51656     -5.63708     12.73509        -0.001845      0.001683      0.004025
      3.70004      5.54746      5.85365        -0.000038     -0.000861     -0.001238
      1.72294      1.90020     12.71911         0.000559     -0.000385     -0.000991
      5.35586      5.83928      1.03780        -0.000227     -0.003234      0.002115
      3.37571      2.17824      7.92431         0.000807     -0.001552     -0.001151
      3.55265     13.34690      1.04567        -0.002617      0.000425      0.000915
      1.56764      9.70997      7.91330         0.001785      0.003344      0.006485
     12.68543      5.84065      1.03308         0.001168      0.000191     -0.001614
     10.70567      2.20743      7.91213         0.002493      0.001403      0.000028
     10.86771     13.36583      1.00906        -0.001209     -0.000148     -0.004007
      8.89147      9.69137      7.92534        -0.000035     -0.000460     -0.001157
      3.88607      1.36555      2.28841        -0.004179     -0.003123      0.005057
      1.83494     -2.26294      9.26509        -0.003272     -0.001887      0.002122
      2.10061      8.88263      2.31255         0.001263     -0.001442     -0.002283
      0.10271      5.26419      9.20417         0.001220     -0.003096      0.000826
     11.22377      1.36199      2.31940        -0.000611     -0.000134      0.000292
      9.28408     -2.28254      9.20157         0.004958      0.002501     -0.000252
      9.41987      8.88236      2.31254        -0.000483      0.000940     -0.001935
      7.44067      5.22155      9.19140         0.000379     -0.003708      0.000990
     -0.34795      2.50806      4.56569        -0.001883      0.002888      0.000938
     -2.34073     -1.14348     11.44189         0.001360      0.000821     -0.001596
     -2.18724     10.01703      4.56085         0.002845      0.003186      0.001940
     -4.15963      6.36344     11.44640        -0.000244     -0.002873     -0.000204
      6.96587      2.49611      4.57751         0.001107     -0.000121     -0.001667
      4.97376     -1.15002     11.45299         0.000123      0.002123     -0.000012
      5.18766     10.01419      4.55979        -0.000720     -0.001117      0.000415
      3.17831      6.37495     11.43778        -0.003237     -0.000290     -0.000910
      5.03326      2.33150      0.10969        -0.001777     -0.006533      0.003974
      3.05173     -1.34187      7.11651         0.001069     -0.004860     -0.001570
      3.23472      9.86133      0.11119        -0.001299      0.000485     -0.001854
      1.25170      6.22380      7.00366         0.002189     -0.000079     -0.000068
     12.34595      2.28661      0.09972         0.000397      0.000909     -0.000106
     10.41917     -1.32675      6.99585         0.001938      0.002296     -0.000621
     10.56429      9.84519      0.11575         0.000644      0.001069     -0.000976
      8.56992      6.20031      6.98956        -0.000209     -0.000243      0.000095
     -1.48885      1.54673      6.76956        -0.000308      0.000171      0.001463
     -3.48408     -2.12055     13.64005        -0.001464     -0.003508     -0.002239
     -3.30506      9.04986      6.76644         0.003297      0.003183     -0.001940
     -5.28897      5.38427     13.63306        -0.001565     -0.000893     -0.000195
      5.82138      1.51026      6.76596         0.002664     -0.001934     -0.001348
      3.84565     -2.12417     13.65872        -0.000073      0.001656      0.000585
      4.02635      9.06412      6.75298        -0.001843      0.000411      0.002577
      2.02932      5.41398     13.63377        -0.001308     -0.000675     -0.001398
      4.85449     -1.08509      2.12037        -0.003736     -0.001347      0.000644
      2.87783     -4.67428      8.97397        -0.003209     -0.001997      0.005984
      3.05900      6.44408      2.12207         0.002701     -0.000031      0.002989
      1.08719      2.83895      8.98864         0.000873     -0.001644      0.000593
     12.18319     -1.07372      2.11508         0.000151     -0.000205      0.000152
     10.19313     -4.74701      9.00862        -0.000916      0.002261     -0.000179
     10.38411      6.43910      2.11789         0.000182     -0.000185     -0.000550
      8.40478      2.78196      9.01437         0.003146      0.002243     -0.000335
     -1.32258      4.94391      4.75633        -0.000279      0.004075     -0.000712
     -3.30729      1.28799     11.63598        -0.000704     -0.002998      0.000678
     -3.09707     12.49083      4.77129         0.001099      0.001270     -0.000995
     -5.10218      8.81271     11.62655        -0.000476     -0.002264      0.002954
      5.99426      4.93000      4.76886        -0.001071     -0.000064     -0.000919
      4.02189      1.29566     11.63382        -0.000184      0.001577     -0.004139
      4.27912     12.47487      4.75561        -0.003188     -0.001556      0.002018
      2.20688      8.81300     11.65250        -0.001768     -0.000810      0.002207
      3.68695     -0.20724      4.29717        -0.003795     -0.002440      0.001293
      1.73456     -3.92555     11.22917        -0.005041      0.000545      0.004011
      1.91952      7.27919      4.34297        -0.001344      0.001460      0.000144
     -0.06099      3.63294     11.22095         0.000090      0.000230     -0.000408
     11.04431     -0.25929      4.34218        -0.000728      0.000221     -0.001311
      9.03396     -3.90781     11.20762        -0.001002      0.001306     -0.000840
      9.24538      7.27056      4.34115         0.001389      0.000332     -0.000184
      7.25119      3.61904     11.22403         0.000518      0.000069     -0.000780
     -0.17412      4.11562      2.53681        -0.001175      0.000188     -0.002418
     -2.15718      0.47419      9.41449        -0.000021     -0.000975     -0.001721
     -2.02389     11.62930      2.51803        -0.005007     -0.002616     -0.002920
     -3.95961      7.96535      9.41496        -0.001393     -0.000321     -0.000186
      7.13633      4.10740      2.54638         0.001073      0.000332     -0.000441
      5.16617      0.45070      9.42111         0.000866     -0.000614     -0.001092
      5.37923     11.62590      2.52889        -0.002149      0.000156      0.000379
      3.40071      8.03719      9.43129         0.001622      0.003756      0.002307
      3.66899      3.88937      1.75815        -0.001117     -0.002509      0.002413
      1.65402      0.26387      8.66844        -0.000114     -0.000132     -0.002253
      1.85954     11.39759      1.76277        -0.001049     -0.001488     -0.000701
     -0.13195      7.78107      8.62784         0.002631      0.000502      0.001285
     11.01581      3.88019      1.74373         0.002418      0.001619      0.000262
      9.06116      0.23768      8.65259         0.001256      0.003413     -0.001046
      9.19802     11.40744      1.74490        -0.001701      0.000510     -0.002438
      7.20196      7.73884      8.64821        -0.000564     -0.000140      0.000077
     -0.12208     -0.00581      5.12667         0.000803      0.001623     -0.000467
     -2.12080     -3.66137     11.98515         0.001733     -0.000653      0.001090
     -1.93315      7.50217      5.11947         0.002418      0.004813      0.000556
     -3.90818      3.84387     11.99552         0.000247     -0.001191     -0.000357
      7.20744     -0.02181      5.12542         0.002975      0.000100     -0.001562
      5.20102     -3.67158     12.00921        -0.000910     -0.000519      0.000590
      5.38833      7.49289      5.12573        -0.000149     -0.000721      0.000588
      3.40270      3.85254     11.99315        -0.002388      0.001845     -0.002364
      1.31271      4.54397      4.73247         0.000693      0.001025     -0.001060
     -0.66944      0.88825     11.60535         0.000448     -0.000257      0.000490
     -0.49578     11.99635      4.67722         0.000093      0.001159     -0.008398
     -2.47060      8.37404     11.61120        -0.000264      0.000410     -0.000055
      8.63585      4.52897      4.72923        -0.000198      0.000483      0.000375
      6.65731      0.87414     11.60778        -0.000574      0.000680     -0.000575
      6.89284     12.02111      4.71658        -0.001655      0.000849      0.000348
      4.83885      8.41241     11.59452        -0.001402     -0.000239      0.002261
      2.20992     -0.67664      2.12403        -0.001458     -0.002284      0.000096
      0.23445     -4.33208      9.03831        -0.003383      0.000151      0.003479
      0.42393      6.85554      2.15523         0.001804     -0.002969     -0.001529
     -1.55430      3.21961      9.03240        -0.001730     -0.001212     -0.001961
      9.54754     -0.66292      2.15238         0.000141     -0.000204     -0.001239
      7.56809     -4.28042      9.01127        -0.000835      0.004298     -0.005007
      7.74732      6.85082      2.15941        -0.001507     -0.001949      0.000111
      5.76806      3.19258      9.02998         0.001775     -0.002304     -0.002673
      1.17138      1.76988      6.57710         0.000871      0.002451     -0.000575
     -0.82451     -1.88806     13.45211        -0.000326     -0.000598      0.003059
     -0.64696      9.31098      6.55842         0.002619      0.003572      0.005781
     -2.62985      5.63244     13.45439        -0.001608     -0.001662     -0.000215
      8.48583      1.75687      6.59019         0.002351      0.002993     -0.000755
      6.50479     -1.89007     13.44968         0.000503      0.000226     -0.000795
      6.68498      9.27210      6.58164        -0.001068     -0.000050     -0.000462
      4.68673      5.64904     13.44189        -0.003603      0.001852     -0.000735
      2.37269      2.11303      0.29206        -0.001366      0.000604      0.003814
      0.39014     -1.53438      7.19754        -0.001447     -0.000504      0.000418
      0.57554      9.61670      0.30545        -0.001146     -0.002055      0.000008
     -1.40773      5.97723      7.18121         0.002772      0.001332     -0.001348
      9.69768      2.09422      0.31411        -0.001454      0.001608      0.000951
      7.77657     -1.54059      7.19675         0.003003      0.001503     -0.000565
      7.90313      9.62625      0.30092         0.000265      0.000511     -0.003890
      5.91125      5.96275      7.19166         0.000947     -0.000674     -0.000776
      3.85299     -1.58087      5.49199         0.000265     -0.001924      0.002329
 -----------------------------------------------------------------------------------
    total drift:                               -0.013091     -0.084769     -0.010246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19341598 eV

  energy  without entropy=    -2095.16520650  energy(sigma->0) =    -2095.17931124

 d Force = 0.1278472E-03[ 0.114E-03, 0.141E-03]  d Energy = 0.1301376E-03-0.229E-05
 d Force = 0.9640525E-02[ 0.951E-02, 0.977E-02]  d Ewald  = 0.9641273E-02-0.749E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9476: real time      2.9630


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.165E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5907
 eigenvalue spectrum of G is  4.4607  0.3373  0.3373  1.2274


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0243: real time      0.0987
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7391: real time      0.7425
    POTLOK:  cpu time      2.9352: real time      2.9479
    EDDIAG:  cpu time     82.7591: real time     83.2268
    CHARGE:  cpu time      0.2581: real time      0.2595
 writing wavefunctions
     LOOP+:  cpu time   1772.9347: real time   1792.0388


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2438
    SETDIJ:  cpu time      2.6932: real time      2.7071
    TRIAL :  cpu time     85.7988: real time     86.2587
    CORREC:  cpu time     86.2131: real time     86.6382
    CHARGE:  cpu time      0.2587: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.2216: real time    176.1235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4330135E-03  (-0.3957388E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857415 magnetization       3.5726746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61636482
  -Hartree energ DENC   =    -27113.65821298
  -exchange      EXHF   =      4799.98846079
  -V(xc)+E(xc)   XCENC  =      1967.01396905
  PAW double counting   =    318909.83060378  -318032.31908576
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18186221
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19298254 eV

  energy without entropy =    -2095.16477306  energy(sigma->0) =    -2095.17887780
  exchange ACFDT corr.  =        -0.62411731  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6971: real time      2.7068
    TRIAL :  cpu time     86.4750: real time     87.0497
    CORREC:  cpu time     86.4237: real time     86.8952
    CHARGE:  cpu time      0.2600: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    176.1109: real time    177.1710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3986356E-03  (-0.7819036E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857856 magnetization       3.5726741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61636482
  -Hartree energ DENC   =    -27113.63704665
  -exchange      EXHF   =      4799.98739817
  -V(xc)+E(xc)   XCENC  =      1967.01344440
  PAW double counting   =    318908.56292384  -318031.05133468
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20191104
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19338118 eV

  energy without entropy =    -2095.16517170  energy(sigma->0) =    -2095.17927644
  exchange ACFDT corr.  =        -0.62417285  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.6931: real time      2.7037
    TRIAL :  cpu time     85.7646: real time     86.2261
    CORREC:  cpu time     86.0959: real time     86.5671
    CHARGE:  cpu time      0.2570: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    175.0552: real time    176.0080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7820492E-04  (-0.1290041E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857919 magnetization       3.5726697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61636482
  -Hartree energ DENC   =    -27113.64813597
  -exchange      EXHF   =      4799.98821371
  -V(xc)+E(xc)   XCENC  =      1967.01385657
  PAW double counting   =    318909.28287675  -318031.77148081
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19193443
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19345938 eV

  energy without entropy =    -2095.16524990  energy(sigma->0) =    -2095.17935464
  exchange ACFDT corr.  =        -0.62417223  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2454
    SETDIJ:  cpu time      2.6879: real time      2.6989
    TRIAL :  cpu time     85.6073: real time     86.0545
    CORREC:  cpu time     86.1350: real time     86.5509
    CHARGE:  cpu time      0.2585: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time    174.9339: real time    175.8190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289680E-04  (-0.3103219E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857839 magnetization       3.5726709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61636482
  -Hartree energ DENC   =    -27113.64839383
  -exchange      EXHF   =      4799.98819740
  -V(xc)+E(xc)   XCENC  =      1967.01385553
  PAW double counting   =    318909.40833309  -318031.89693984
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19166942
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19347228 eV

  energy without entropy =    -2095.16526280  energy(sigma->0) =    -2095.17936754
  exchange ACFDT corr.  =        -0.62417555  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2443
    SETDIJ:  cpu time      2.6885: real time      2.6993
    TRIAL :  cpu time     85.5997: real time     86.0541
    CORREC:  cpu time     86.1937: real time     86.6419
    CHARGE:  cpu time      0.2592: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    174.9963: real time    175.9146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3102621E-05  (-0.8061296E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857841 magnetization       3.5726718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61636482
  -Hartree energ DENC   =    -27113.64811000
  -exchange      EXHF   =      4799.98812452
  -V(xc)+E(xc)   XCENC  =      1967.01382193
  PAW double counting   =    318909.21178823  -318031.70039620
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19184866
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19347538 eV

  energy without entropy =    -2095.16526590  energy(sigma->0) =    -2095.17937064
  exchange ACFDT corr.  =        -0.62418328  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2445
    SETDIJ:  cpu time      2.6955: real time      2.7049
    TRIAL :  cpu time     85.6087: real time     86.0178
    CORREC:  cpu time     86.1607: real time     86.6152
    EDDIAG:  cpu time     82.5530: real time     82.9790
    CHARGE:  cpu time      0.3027: real time      0.3041
    --------------------------------------------
      LOOP:  cpu time    257.5757: real time    258.8797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8056504E-06  (-0.2704480E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857867 magnetization       3.5726720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61636482
  -Hartree energ DENC   =    -27113.64802795
  -exchange      EXHF   =      4799.98814280
  -V(xc)+E(xc)   XCENC  =      1967.01382082
  PAW double counting   =    318908.99984984  -318031.48847860
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19190755
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19347619 eV

  energy without entropy =    -2095.16526671  energy(sigma->0) =    -2095.17937145
  exchange ACFDT corr.  =        -0.62418947  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9412


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2704       2  -5.0989       3  -5.2812       4  -5.1666       5  -5.1302
       6  -5.1744       7  -5.1363       8  -5.2687       9  -5.2533      10  -5.1529
      11  -5.1702      12  -5.0965      13  -5.1929      14  -5.2079      15  -5.1151
      16  -5.2701      17 -70.7248      18 -70.7499      19 -70.6996      20 -70.7318
      21 -71.1985      22 -70.6960      23 -70.7079      24 -70.7335      25 -70.6937
      26 -70.8872      27 -70.7356      28 -70.7026      29 -70.7405      30 -70.7818
      31 -71.0740      32 -81.9819      33 -82.0302      34 -82.0860      35 -82.0957
      36 -82.0053      37 -81.9674      38 -82.0275      39 -82.0202      40 -82.0968
      41 -82.0786      42 -81.9730      43 -81.9522      44 -82.0673      45 -82.1522
      46 -81.9919      47 -81.9821      48 -82.0567      49 -82.1343      50 -81.9676
      51 -81.9910      52 -82.1391      53 -81.9938      54 -81.9561      55 -81.9623
      56 -81.9813      57 -81.9801      58 -82.0879      59 -82.0161      60 -82.0013
      61 -81.9870      62 -82.0455      63 -82.1243      64 -82.0188      65 -81.6578
      66 -81.6298      67 -81.6217      68 -81.6591      69 -81.8189      70 -81.6090
      71 -81.6226      72 -81.6288      73 -81.5794      74 -82.0573      75 -81.6576
      76 -81.6191      77 -81.6250      78 -81.6658      79 -82.2771      80 -63.4567
      81 -63.6225      82 -63.3787      83 -63.3928      84 -63.8163      85 -63.5169
      86 -63.4352      87 -63.3830      88 -63.3963      89 -63.4486      90 -63.4796
      91 -63.5986      92 -63.4221      93 -63.3806      94 -63.4967      95 -63.4278
      96 -64.5084      97 -64.3297      98 -64.2411      99 -64.2368     100 -64.3112
     101 -64.3609     102 -64.2160     103 -64.2347     104 -64.2425     105 -64.2109
     106 -64.5580     107 -64.2741     108 -64.2422     109 -64.2479     110 -64.2956
     111 -64.6574     112 -63.3808     113 -63.8641     114 -63.2993     115 -63.3432
     116 -63.7165     117 -63.3470     118 -63.2937     119 -63.2977     120 -63.3072
     121 -63.3312     122 -63.3758     123 -63.4154     124 -63.3500     125 -63.3083
     126 -63.4840     127 -63.4054     128 -64.3887     129 -64.1989     130 -64.1223
     131 -64.1486     132 -64.1596     133 -64.2378     134 -64.1237     135 -64.1091
     136 -64.1116     137 -64.0844     138 -64.4309     139 -64.1866     140 -64.1299
     141 -64.1175     142 -64.2086     143 -64.5629     144 -64.2942     145 -63.1039
     146 -63.1166     147 -63.0824     148 -63.1149     149 -63.4462     150 -63.0636
     151 -63.0955     152 -63.1039     153 -63.0479     154 -63.4013     155 -63.1061
     156 -63.0791     157 -63.1018     158 -63.1294     159 -64.0921     160 -64.1836
     161 -64.2618     162 -64.1778     163 -64.1757     164 -64.2219     165 -64.1465
     166 -64.1376     167 -64.1530     168 -64.2013     169 -64.1703     170 -64.1639
     171 -64.1297     172 -64.2163     173 -64.2183     174 -64.1583     175 -64.2001
     176 -63.1002     177 -63.0383     178 -64.3563     179 -63.1252     180 -63.0616
     181 -63.0773     182 -63.1193     183 -64.5844     184 -63.3963     185 -63.1059
     186 -63.0893     187 -63.0596     188 -63.1172     189 -63.3463     190 -63.0519
     191 -63.1002     192 -64.2404     193 -64.2141     194 -64.3069     195 -64.2938
     196 -64.2198     197 -64.2151     198 -64.2637     199 -64.3062     200 -64.2995
     201 -64.3768     202 -64.1936     203 -64.2015     204 -64.3712     205 -64.2799
     206 -64.1937     207 -64.2092     208 -42.6998



 E-fermi :  -1.2441     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2266102279

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8141      1.00000
      2     -23.7511      1.00000
      3     -23.7171      1.00000
      4     -23.6962      1.00000
      5     -23.5928      1.00000
      6     -23.5838      1.00000
      7     -23.5552      1.00000
      8     -23.5505      1.00000
      9     -23.4648      1.00000
     10     -23.3745      1.00000
     11     -23.3372      1.00000
     12     -23.2871      1.00000
     13     -23.2712      1.00000
     14     -23.2544      1.00000
     15     -23.2464      1.00000
     16     -23.2253      1.00000
     17     -23.0492      1.00000
     18     -23.0284      1.00000
     19     -23.0121      1.00000
     20     -22.9969      1.00000
     21     -22.9896      1.00000
     22     -22.9836      1.00000
     23     -22.9623      1.00000
     24     -22.9579      1.00000
     25     -22.9518      1.00000
     26     -22.9457      1.00000
     27     -22.9306      1.00000
     28     -22.9265      1.00000
     29     -22.7010      1.00000
     30     -22.6199      1.00000
     31     -22.5770      1.00000
     32     -22.5489      1.00000
     33     -22.4485      1.00000
     34     -22.3988      1.00000
     35     -22.3679      1.00000
     36     -22.3445      1.00000
     37     -22.3392      1.00000
     38     -22.3366      1.00000
     39     -22.3157      1.00000
     40     -22.3100      1.00000
     41     -22.2979      1.00000
     42     -22.2892      1.00000
     43     -22.2750      1.00000
     44     -22.2611      1.00000
     45     -22.1370      1.00000
     46     -21.9730      1.00000
     47     -21.9377      1.00000
     48     -21.9058      1.00000
     49     -21.8618      1.00000
     50     -21.8560      1.00000
     51     -21.8533      1.00000
     52     -21.8283      1.00000
     53     -21.8207      1.00000
     54     -21.8175      1.00000
     55     -21.8156      1.00000
     56     -21.8135      1.00000
     57     -21.8063      1.00000
     58     -21.8002      1.00000
     59     -21.7974      1.00000
     60     -21.7905      1.00000
     61     -21.7863      1.00000
     62     -21.7782      1.00000
     63     -21.7608      1.00000
     64     -21.7540      1.00000
     65     -21.7492      1.00000
     66     -21.7440      1.00000
     67     -21.7380      1.00000
     68     -21.5977      1.00000
     69     -21.5802      1.00000
     70     -21.5167      1.00000
     71     -21.4936      1.00000
     72     -21.4788      1.00000
     73     -21.4472      1.00000
     74     -21.4344      1.00000
     75     -21.4119      1.00000
     76     -21.4009      1.00000
     77     -21.3830      1.00000
     78     -21.3720      1.00000
     79     -21.3641      1.00000
     80     -21.3559      1.00000
     81     -21.3242      1.00000
     82     -21.3159      1.00000
     83     -21.2884      1.00000
     84     -21.2857      1.00000
     85     -21.2779      1.00000
     86     -21.2650      1.00000
     87     -21.2331      1.00000
     88     -21.1524      1.00000
     89     -21.1432      1.00000
     90     -21.0872      1.00000
     91     -21.0801      1.00000
     92     -21.0699      1.00000
     93     -21.0479      1.00000
     94     -21.0462      1.00000
     95     -21.0292      1.00000
     96     -21.0111      1.00000
     97     -21.0007      1.00000
     98     -20.9871      1.00000
     99     -20.9818      1.00000
    100     -20.9748      1.00000
    101     -20.9707      1.00000
    102     -20.9616      1.00000
    103     -20.9542      1.00000
    104     -20.9529      1.00000
    105     -20.9317      1.00000
    106     -20.9157      1.00000
    107     -20.9139      1.00000
    108     -20.9056      1.00000
    109     -20.8959      1.00000
    110     -20.8858      1.00000
    111     -20.8796      1.00000
    112     -20.8758      1.00000
    113     -20.8722      1.00000
    114     -20.8706      1.00000
    115     -20.8346      1.00000
    116     -20.8224      1.00000
    117     -20.7333      1.00000
    118     -20.7272      1.00000
    119     -20.6964      1.00000
    120     -20.6859      1.00000
    121     -20.6556      1.00000
    122     -20.6499      1.00000
    123     -20.5449      1.00000
    124     -20.5422      1.00000
    125     -20.5216      1.00000
    126     -20.5148      1.00000
    127     -20.4834      1.00000
    128     -20.4759      1.00000
    129     -13.5585      1.00000
    130     -13.5526      1.00000
    131     -13.5477      1.00000
    132     -13.5411      1.00000
    133     -13.5315      1.00000
    134     -13.5301      1.00000
    135     -13.5224      1.00000
    136     -13.5160      1.00000
    137     -13.5120      1.00000
    138     -13.4999      1.00000
    139     -13.4974      1.00000
    140     -13.4902      1.00000
    141     -13.4849      1.00000
    142     -13.4821      1.00000
    143     -13.4760      1.00000
    144     -13.4747      1.00000
    145     -13.4622      1.00000
    146     -13.4572      1.00000
    147     -13.4547      1.00000
    148     -13.4539      1.00000
    149     -13.4483      1.00000
    150     -13.4480      1.00000
    151     -13.4352      1.00000
    152     -13.4293      1.00000
    153     -13.4252      1.00000
    154     -13.4238      1.00000
    155     -13.4184      1.00000
    156     -13.4163      1.00000
    157     -13.4084      1.00000
    158     -13.4076      1.00000
    159     -13.3950      1.00000
    160     -13.3941      1.00000
    161     -13.3904      1.00000
    162     -13.3854      1.00000
    163     -13.3850      1.00000
    164     -13.3801      1.00000
    165     -13.3761      1.00000
    166     -13.3736      1.00000
    167     -13.3714      1.00000
    168     -13.3704      1.00000
    169     -13.3559      1.00000
    170     -13.3535      1.00000
    171     -13.3504      1.00000
    172     -13.3372      1.00000
    173     -13.3346      1.00000
    174     -13.3209      1.00000
    175     -13.3049      1.00000
    176     -13.3006      1.00000
    177     -11.5752      1.00000
    178     -11.4689      1.00000
    179     -11.3957      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9544      1.00000
    183     -10.8619      1.00000
    184     -10.8372      1.00000
    185     -10.8209      1.00000
    186     -10.8031      1.00000
    187     -10.7505      1.00000
    188     -10.7172      1.00000
    189     -10.6784      1.00000
    190     -10.6042      1.00000
    191     -10.5694      1.00000
    192     -10.5217      1.00000
    193     -10.2142      1.00000
    194     -10.1581      1.00000
    195     -10.1247      1.00000
    196     -10.0998      1.00000
    197     -10.0405      1.00000
    198     -10.0014      1.00000
    199      -9.9662      1.00000
    200      -9.9626      1.00000
    201      -9.9319      1.00000
    202      -9.8329      1.00000
    203      -9.8043      1.00000
    204      -9.7730      1.00000
    205      -9.5429      1.00000
    206      -9.4755      1.00000
    207      -9.3117      1.00000
    208      -9.2646      1.00000
    209      -9.0641      1.00000
    210      -9.0374      1.00000
    211      -9.0215      1.00000
    212      -8.9322      1.00000
    213      -8.8906      1.00000
    214      -8.8441      1.00000
    215      -8.8355      1.00000
    216      -8.8078      1.00000
    217      -8.8060      1.00000
    218      -8.7818      1.00000
    219      -8.7595      1.00000
    220      -8.7439      1.00000
    221      -8.6403      1.00000
    222      -8.5754      1.00000
    223      -8.4730      1.00000
    224      -8.4028      1.00000
    225      -8.3553      1.00000
    226      -8.1984      1.00000
    227      -8.1866      1.00000
    228      -8.1425      1.00000
    229      -8.0591      1.00000
    230      -8.0357      1.00000
    231      -7.9923      1.00000
    232      -7.9827      1.00000
    233      -7.9719      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9007      1.00000
    237      -7.8894      1.00000
    238      -7.8620      1.00000
    239      -7.8391      1.00000
    240      -7.8210      1.00000
    241      -7.8050      1.00000
    242      -7.7853      1.00000
    243      -7.7729      1.00000
    244      -7.7169      1.00000
    245      -7.7129      1.00000
    246      -7.6909      1.00000
    247      -7.6648      1.00000
    248      -7.6381      1.00000
    249      -7.5907      1.00000
    250      -7.5539      1.00000
    251      -7.5382      1.00000
    252      -7.5260      1.00000
    253      -7.5151      1.00000
    254      -7.4697      1.00000
    255      -7.4472      1.00000
    256      -7.4034      1.00000
    257      -7.3973      1.00000
    258      -7.3918      1.00000
    259      -7.3424      1.00000
    260      -7.3320      1.00000
    261      -7.2827      1.00000
    262      -7.1981      1.00000
    263      -6.8869      1.00000
    264      -6.8546      1.00000
    265      -6.8335      1.00000
    266      -6.8002      1.00000
    267      -6.7750      1.00000
    268      -6.7696      1.00000
    269      -6.7435      1.00000
    270      -6.7366      1.00000
    271      -6.7014      1.00000
    272      -6.6941      1.00000
    273      -6.6775      1.00000
    274      -6.6546      1.00000
    275      -6.6405      1.00000
    276      -6.5980      1.00000
    277      -6.5945      1.00000
    278      -6.5683      1.00000
    279      -6.5505      1.00000
    280      -6.5441      1.00000
    281      -6.5149      1.00000
    282      -6.4840      1.00000
    283      -6.4643      1.00000
    284      -6.4298      1.00000
    285      -6.4105      1.00000
    286      -6.3990      1.00000
    287      -6.3870      1.00000
    288      -6.3703      1.00000
    289      -6.3599      1.00000
    290      -6.3144      1.00000
    291      -6.2890      1.00000
    292      -6.2829      1.00000
    293      -6.2482      1.00000
    294      -6.2230      1.00000
    295      -6.2055      1.00000
    296      -6.1852      1.00000
    297      -6.1804      1.00000
    298      -6.1685      1.00000
    299      -6.1422      1.00000
    300      -6.1269      1.00000
    301      -6.1102      1.00000
    302      -6.0717      1.00000
    303      -6.0686      1.00000
    304      -6.0486      1.00000
    305      -6.0312      1.00000
    306      -6.0147      1.00000
    307      -5.9937      1.00000
    308      -5.9592      1.00000
    309      -5.9131      1.00000
    310      -5.8687      1.00000
    311      -5.8340      1.00000
    312      -5.7925      1.00000
    313      -5.7656      1.00000
    314      -5.7430      1.00000
    315      -5.7278      1.00000
    316      -5.7037      1.00000
    317      -5.6789      1.00000
    318      -5.5720      1.00000
    319      -5.5523      1.00000
    320      -5.5182      1.00000
    321      -5.5088      1.00000
    322      -5.4258      1.00000
    323      -5.4012      1.00000
    324      -5.3926      1.00000
    325      -5.3642      1.00000
    326      -5.3462      1.00000
    327      -5.3380      1.00000
    328      -5.2964      1.00000
    329      -5.2885      1.00000
    330      -5.2733      1.00000
    331      -5.2400      1.00000
    332      -5.2038      1.00000
    333      -5.1982      1.00000
    334      -5.1638      1.00000
    335      -5.1564      1.00000
    336      -5.1121      1.00000
    337      -5.1055      1.00000
    338      -5.0782      1.00000
    339      -5.0671      1.00000
    340      -5.0415      1.00000
    341      -4.9931      1.00000
    342      -4.9788      1.00000
    343      -4.9687      1.00000
    344      -4.9526      1.00000
    345      -4.9399      1.00000
    346      -4.9262      1.00000
    347      -4.9117      1.00000
    348      -4.9039      1.00000
    349      -4.9002      1.00000
    350      -4.8688      1.00000
    351      -4.8516      1.00000
    352      -4.8349      1.00000
    353      -4.8204      1.00000
    354      -4.8118      1.00000
    355      -4.8059      1.00000
    356      -4.7825      1.00000
    357      -4.7811      1.00000
    358      -4.7594      1.00000
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    361      -4.7025      1.00000
    362      -4.6893      1.00000
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    365      -4.6620      1.00000
    366      -4.6559      1.00000
    367      -4.6454      1.00000
    368      -4.6117      1.00000
    369      -4.5947      1.00000
    370      -4.5793      1.00000
    371      -4.5633      1.00000
    372      -4.5530      1.00000
    373      -4.5444      1.00000
    374      -4.5332      1.00000
    375      -4.5174      1.00000
    376      -4.4962      1.00000
    377      -4.4778      1.00000
    378      -4.4736      1.00000
    379      -4.4658      1.00000
    380      -4.4594      1.00000
    381      -4.4387      1.00000
    382      -4.4313      1.00000
    383      -4.4259      1.00000
    384      -4.4038      1.00000
    385      -4.3998      1.00000
    386      -4.3960      1.00000
    387      -4.3747      1.00000
    388      -4.3594      1.00000
    389      -4.3371      1.00000
    390      -4.3188      1.00000
    391      -4.3133      1.00000
    392      -4.3070      1.00000
    393      -4.2865      1.00000
    394      -4.2776      1.00000
    395      -4.2566      1.00000
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    400      -4.1854      1.00000
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    410      -3.9961      1.00000
    411      -3.9700      1.00000
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    429      -3.6873      1.00000
    430      -3.6721      1.00000
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    462      -3.2890      1.00000
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    467      -3.2225      1.00000
    468      -3.2187      1.00000
    469      -3.2143      1.00000
    470      -3.1888      1.00000
    471      -3.1853      1.00000
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    475      -3.1305      1.00000
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    731      11.8062      0.00000
    732      11.8120      0.00000
    733      11.8377      0.00000
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    736      11.8550      0.00000
    737      11.8641      0.00000
    738      11.8735      0.00000
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    745      11.9912      0.00000
    746      12.0008      0.00000
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    767      12.2789      0.00000
    768      12.3425      0.00000
 Fermi energy:        -1.2440950950

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7799      1.00000
      2     -23.7477      1.00000
      3     -23.7186      1.00000
      4     -23.6907      1.00000
      5     -23.5865      1.00000
      6     -23.5822      1.00000
      7     -23.5551      1.00000
      8     -23.5463      1.00000
      9     -23.4135      1.00000
     10     -23.3827      1.00000
     11     -23.3420      1.00000
     12     -23.2842      1.00000
     13     -23.2645      1.00000
     14     -23.2504      1.00000
     15     -23.2426      1.00000
     16     -23.2214      1.00000
     17     -23.0401      1.00000
     18     -23.0212      1.00000
     19     -23.0051      1.00000
     20     -22.9991      1.00000
     21     -22.9921      1.00000
     22     -22.9791      1.00000
     23     -22.9601      1.00000
     24     -22.9537      1.00000
     25     -22.9491      1.00000
     26     -22.9421      1.00000
     27     -22.9274      1.00000
     28     -22.9216      1.00000
     29     -22.6368      1.00000
     30     -22.6147      1.00000
     31     -22.5775      1.00000
     32     -22.5436      1.00000
     33     -22.4312      1.00000
     34     -22.3826      1.00000
     35     -22.3595      1.00000
     36     -22.3415      1.00000
     37     -22.3329      1.00000
     38     -22.3325      1.00000
     39     -22.3114      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2873      1.00000
     43     -22.2746      1.00000
     44     -22.2525      1.00000
     45     -21.9643      1.00000
     46     -21.9449      1.00000
     47     -21.9120      1.00000
     48     -21.8628      1.00000
     49     -21.8606      1.00000
     50     -21.8490      1.00000
     51     -21.8368      1.00000
     52     -21.8208      1.00000
     53     -21.8184      1.00000
     54     -21.8172      1.00000
     55     -21.8134      1.00000
     56     -21.8072      1.00000
     57     -21.7997      1.00000
     58     -21.7974      1.00000
     59     -21.7902      1.00000
     60     -21.7863      1.00000
     61     -21.7778      1.00000
     62     -21.7581      1.00000
     63     -21.7492      1.00000
     64     -21.7439      1.00000
     65     -21.7382      1.00000
     66     -21.7340      1.00000
     67     -21.6060      1.00000
     68     -21.5731      1.00000
     69     -21.5370      1.00000
     70     -21.4885      1.00000
     71     -21.4678      1.00000
     72     -21.4451      1.00000
     73     -21.4240      1.00000
     74     -21.4130      1.00000
     75     -21.3813      1.00000
     76     -21.3706      1.00000
     77     -21.3650      1.00000
     78     -21.3238      1.00000
     79     -21.3230      1.00000
     80     -21.2882      1.00000
     81     -21.2849      1.00000
     82     -21.2738      1.00000
     83     -21.2458      1.00000
     84     -21.2221      1.00000
     85     -21.1636      1.00000
     86     -21.1614      1.00000
     87     -21.1404      1.00000
     88     -21.1217      1.00000
     89     -21.0963      1.00000
     90     -21.0774      1.00000
     91     -21.0675      1.00000
     92     -21.0625      1.00000
     93     -21.0450      1.00000
     94     -21.0422      1.00000
     95     -21.0100      1.00000
     96     -21.0011      1.00000
     97     -20.9962      1.00000
     98     -20.9818      1.00000
     99     -20.9749      1.00000
    100     -20.9726      1.00000
    101     -20.9704      1.00000
    102     -20.9608      1.00000
    103     -20.9532      1.00000
    104     -20.9445      1.00000
    105     -20.9163      1.00000
    106     -20.9155      1.00000
    107     -20.9136      1.00000
    108     -20.8977      1.00000
    109     -20.8936      1.00000
    110     -20.8839      1.00000
    111     -20.8787      1.00000
    112     -20.8723      1.00000
    113     -20.8705      1.00000
    114     -20.8344      1.00000
    115     -20.8283      1.00000
    116     -20.8222      1.00000
    117     -20.7329      1.00000
    118     -20.7272      1.00000
    119     -20.6955      1.00000
    120     -20.6860      1.00000
    121     -20.6555      1.00000
    122     -20.6499      1.00000
    123     -20.5447      1.00000
    124     -20.5421      1.00000
    125     -20.5208      1.00000
    126     -20.5149      1.00000
    127     -20.4834      1.00000
    128     -20.4759      1.00000
    129     -13.5588      1.00000
    130     -13.5527      1.00000
    131     -13.5478      1.00000
    132     -13.5411      1.00000
    133     -13.5316      1.00000
    134     -13.5301      1.00000
    135     -13.5225      1.00000
    136     -13.5161      1.00000
    137     -13.5119      1.00000
    138     -13.4999      1.00000
    139     -13.4976      1.00000
    140     -13.4897      1.00000
    141     -13.4851      1.00000
    142     -13.4823      1.00000
    143     -13.4760      1.00000
    144     -13.4748      1.00000
    145     -13.4616      1.00000
    146     -13.4573      1.00000
    147     -13.4547      1.00000
    148     -13.4539      1.00000
    149     -13.4483      1.00000
    150     -13.4480      1.00000
    151     -13.4352      1.00000
    152     -13.4293      1.00000
    153     -13.4251      1.00000
    154     -13.4239      1.00000
    155     -13.4183      1.00000
    156     -13.4160      1.00000
    157     -13.4084      1.00000
    158     -13.4075      1.00000
    159     -13.3950      1.00000
    160     -13.3941      1.00000
    161     -13.3904      1.00000
    162     -13.3853      1.00000
    163     -13.3850      1.00000
    164     -13.3800      1.00000
    165     -13.3761      1.00000
    166     -13.3736      1.00000
    167     -13.3714      1.00000
    168     -13.3705      1.00000
    169     -13.3559      1.00000
    170     -13.3534      1.00000
    171     -13.3504      1.00000
    172     -13.3371      1.00000
    173     -13.3346      1.00000
    174     -13.3209      1.00000
    175     -13.3048      1.00000
    176     -13.3006      1.00000
    177     -11.5686      1.00000
    178     -11.4563      1.00000
    179     -11.3791      1.00000
    180     -11.3417      1.00000
    181     -10.9569      1.00000
    182     -10.9409      1.00000
    183     -10.8282      1.00000
    184     -10.8167      1.00000
    185     -10.8093      1.00000
    186     -10.7713      1.00000
    187     -10.7130      1.00000
    188     -10.6985      1.00000
    189     -10.6568      1.00000
    190     -10.5912      1.00000
    191     -10.5495      1.00000
    192     -10.4919      1.00000
    193     -10.1665      1.00000
    194     -10.1225      1.00000
    195     -10.0953      1.00000
    196     -10.0564      1.00000
    197     -10.0334      1.00000
    198      -9.9949      1.00000
    199      -9.9506      1.00000
    200      -9.9072      1.00000
    201      -9.8361      1.00000
    202      -9.8137      1.00000
    203      -9.7731      1.00000
    204      -9.7674      1.00000
    205      -9.2570      1.00000
    206      -9.0577      1.00000
    207      -8.9875      1.00000
    208      -8.9579      1.00000
    209      -8.9158      1.00000
    210      -8.8862      1.00000
    211      -8.8290      1.00000
    212      -8.8225      1.00000
    213      -8.7956      1.00000
    214      -8.7828      1.00000
    215      -8.7642      1.00000
    216      -8.6653      1.00000
    217      -8.6170      1.00000
    218      -8.4767      1.00000
    219      -8.4173      1.00000
    220      -8.3728      1.00000
    221      -8.2189      1.00000
    222      -8.1880      1.00000
    223      -8.1316      1.00000
    224      -8.0765      1.00000
    225      -8.0371      1.00000
    226      -8.0077      1.00000
    227      -7.9865      1.00000
    228      -7.9689      1.00000
    229      -7.9634      1.00000
    230      -7.9121      1.00000
    231      -7.9038      1.00000
    232      -7.8877      1.00000
    233      -7.8594      1.00000
    234      -7.8389      1.00000
    235      -7.8217      1.00000
    236      -7.8099      1.00000
    237      -7.7852      1.00000
    238      -7.7762      1.00000
    239      -7.7206      1.00000
    240      -7.7129      1.00000
    241      -7.6928      1.00000
    242      -7.6857      1.00000
    243      -7.6321      1.00000
    244      -7.5882      1.00000
    245      -7.5579      1.00000
    246      -7.5478      1.00000
    247      -7.5265      1.00000
    248      -7.4983      1.00000
    249      -7.4735      1.00000
    250      -7.4568      1.00000
    251      -7.4041      1.00000
    252      -7.3981      1.00000
    253      -7.3614      1.00000
    254      -7.3530      1.00000
    255      -7.3220      1.00000
    256      -7.2663      1.00000
    257      -7.1170      1.00000
    258      -6.9990      1.00000
    259      -6.8717      1.00000
    260      -6.8442      1.00000
    261      -6.8020      1.00000
    262      -6.7888      1.00000
    263      -6.7790      1.00000
    264      -6.7671      1.00000
    265      -6.7567      1.00000
    266      -6.7393      1.00000
    267      -6.7201      1.00000
    268      -6.6966      1.00000
    269      -6.6786      1.00000
    270      -6.6617      1.00000
    271      -6.6514      1.00000
    272      -6.6219      1.00000
    273      -6.5914      1.00000
    274      -6.5799      1.00000
    275      -6.5521      1.00000
    276      -6.5443      1.00000
    277      -6.5425      1.00000
    278      -6.5031      1.00000
    279      -6.4871      1.00000
    280      -6.4685      1.00000
    281      -6.4431      1.00000
    282      -6.4210      1.00000
    283      -6.3989      1.00000
    284      -6.3897      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.337   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.337  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.052  -0.147  -0.770  -0.058   0.135  -0.032   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.581  -0.011  -0.058  -0.605   0.007  -0.071   0.001  -0.005   0.022  -0.016   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.021  -0.005  -0.013  -0.023   0.010
 -0.770  -0.058   0.135   0.792   0.064  -0.122   0.036   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.605   0.007   0.064   0.640  -0.003   0.079   0.004   0.005  -0.022   0.012   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.032  -0.071   0.043   0.036   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.021  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.016  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.008   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.031   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.664   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.244
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.281 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.096   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.4689: real time    158.5556
    FORNL :  cpu time      0.6592: real time      0.6624
    STRESS:  cpu time      2.0966: real time      2.1068
    FORCOR:  cpu time      0.2114: real time      0.2125
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.07199-13342.29016-14525.91597   331.51644  -222.69254   895.24902
  Hartree  8697.44482  9744.84376  8671.35958   208.03090  -170.09127   710.90750
  E(xc)   -3261.09683 -3257.02311 -3259.95998    -0.99717    -0.05657     0.28581
  Local  -10022.77106-12222.60139 -9965.25996  -534.81448   397.39251 -1602.51792
  n-local  -530.34938  -581.86008  -550.31357    13.05646     0.03654    -3.28251
  augment   651.96052   657.59360   653.55317    -3.82020     0.21637    -0.83772
  Kinetic 19621.63281 19629.97651 19621.11329   -10.55604     7.45872    -1.51312
  Fock    -3082.95467 -3078.52987 -3082.25748     0.35202    -1.31714     0.93806
  -------------------------------------------------------------------------------------
  Total     -48.98540   -52.67036   -40.46055     2.76793    10.94662    -0.77088
  in kB     -25.89568   -27.84370   -21.38910     1.46324     5.78683    -0.40752
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.922E+01 0.308E+02   -.389E+01 0.953E+01 -.302E+02   0.281E+00 -.223E+00 -.433E+00
   0.206E+01 -.587E+01 0.206E+02   -.241E+01 0.562E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.104E+01 0.705E+01 0.277E+02   -.987E+00 -.783E+01 -.273E+02   -.312E-01 0.575E+00 -.279E+00
   -.391E+01 -.114E+02 0.313E+02   0.344E+01 0.109E+02 -.308E+02   0.343E+00 0.329E+00 -.399E+00
   0.414E+01 -.701E+01 0.317E+02   -.442E+01 0.679E+01 -.311E+02   0.207E+00 0.165E+00 -.456E+00
   0.556E+01 0.406E+01 0.233E+02   -.586E+01 -.400E+01 -.228E+02   0.222E+00 -.333E-01 -.389E+00
   0.880E+00 -.603E+01 0.289E+02   -.138E+01 0.564E+01 -.284E+02   0.363E+00 0.286E+00 -.390E+00
   0.190E+02 -.174E+02 0.266E+02   -.189E+02 0.166E+02 -.262E+02   -.109E+00 0.581E+00 -.347E+00
   0.202E+00 0.176E+01 -.186E+02   0.392E-01 -.144E+01 0.183E+02   -.179E+00 -.236E+00 0.255E+00
   -.105E+01 0.895E+01 -.273E+02   0.132E+01 -.863E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.278E+01 0.656E+01 -.287E+02   0.308E+01 -.651E+01 0.280E+02   -.220E+00 -.351E-01 0.509E+00
   -.368E+01 0.454E+01 -.258E+02   0.400E+01 -.429E+01 0.252E+02   -.234E+00 -.183E+00 0.409E+00
   -.670E+01 0.275E+01 -.224E+02   0.707E+01 -.240E+01 0.219E+02   -.277E+00 -.261E+00 0.346E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.474E+02   -.166E+00 -.328E+00 0.269E+00
   -.423E+01 0.729E+01 -.265E+02   0.457E+01 -.703E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.269E+01 -.127E+02 -.335E+02   0.309E+01 0.124E+02 0.328E+02   -.293E+00 0.228E+00 0.518E+00
   -.134E+02 -.494E+01 -.564E+01   0.126E+02 0.458E+01 0.479E+01   0.872E+00 0.393E+00 0.887E+00
   -.111E+02 -.792E+01 -.699E+01   0.104E+02 0.723E+01 0.615E+01   0.772E+00 0.752E+00 0.882E+00
   -.123E+02 -.714E+01 -.601E+01   0.115E+02 0.641E+01 0.523E+01   0.798E+00 0.799E+00 0.808E+00
   -.113E+02 -.742E+01 -.457E+01   0.108E+02 0.680E+01 0.389E+01   0.545E+00 0.676E+00 0.703E+00
   -.119E+02 -.570E+01 -.624E+01   0.118E+02 0.614E+01 0.596E+01   0.395E-01 -.441E+00 0.283E+00
   -.123E+02 -.617E+01 -.521E+01   0.115E+02 0.553E+01 0.442E+01   0.791E+00 0.688E+00 0.827E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.507E+01   0.806E+00 0.696E+00 0.728E+00
   0.128E+02 0.821E+01 0.653E+01   -.120E+02 -.755E+01 -.571E+01   -.796E+00 -.721E+00 -.846E+00
   0.127E+02 0.549E+01 0.559E+01   -.120E+02 -.487E+01 -.481E+01   -.802E+00 -.671E+00 -.803E+00
   0.147E+02 0.725E+01 0.902E+01   -.141E+02 -.655E+01 -.868E+01   -.559E+00 -.765E+00 -.353E+00
   0.130E+02 0.866E+01 0.573E+01   -.123E+02 -.799E+01 -.486E+01   -.779E+00 -.736E+00 -.909E+00
   0.115E+02 0.700E+01 0.503E+01   -.107E+02 -.631E+01 -.429E+01   -.848E+00 -.749E+00 -.772E+00
   0.967E+01 0.245E+01 0.280E+01   -.889E+01 -.183E+01 -.198E+01   -.814E+00 -.679E+00 -.861E+00
   0.116E+02 0.686E+01 0.719E+01   -.108E+02 -.620E+01 -.637E+01   -.884E+00 -.724E+00 -.853E+00
   0.123E+02 0.119E+02 0.143E+01   -.116E+02 -.104E+02 -.151E+01   -.750E+00 -.162E+01 0.890E-01
   -.188E+02 -.126E+02 -.173E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.414E+00 0.484E+00
   -.155E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.558E+00 0.634E+00
   -.226E+02 -.117E+02 -.123E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.135E+00 0.721E+00
   -.191E+02 -.591E+01 -.225E+02   0.210E+02 0.591E+01 0.220E+02   -.185E+01 -.181E-02 0.451E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.492E+00 0.702E+00
   -.192E+02 -.141E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.385E+00 0.437E+00
   -.168E+02 -.120E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.263E+00 0.402E+00
   -.186E+02 -.104E+02 -.193E+02   0.209E+02 0.106E+02 0.187E+02   -.228E+01 -.144E+00 0.607E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.494E-02 -.599E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.110E+00 -.474E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.215E+01 0.435E+00 -.584E+00
   0.187E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.201E+01 0.388E+00 -.434E+00
   0.193E-02 0.989E+01 0.190E+02   -.165E+01 -.103E+02 -.183E+02   0.162E+01 0.426E+00 -.741E+00
   0.185E+02 0.118E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.205E+00 -.928E+00
   0.178E+02 0.101E+02 0.176E+02   -.198E+02 -.104E+02 -.170E+02   0.201E+01 0.311E+00 -.614E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.563E+00 -.648E+00
   -.697E+01 0.580E+01 -.234E+02   0.948E+01 -.538E+01 0.205E+02   -.247E+01 -.417E+00 0.287E+01
   0.576E+01 0.532E+01 -.385E+02   -.370E+01 -.541E+01 0.367E+02   -.205E+01 0.845E-01 0.178E+01
   -.960E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.920E-01 0.262E+01
   -.925E+01 0.854E+01 -.270E+02   0.115E+02 -.858E+01 0.243E+02   -.222E+01 0.335E-01 0.261E+01
   -.966E+01 0.662E+01 -.250E+02   0.114E+02 -.649E+01 0.230E+02   -.167E+01 -.128E+00 0.190E+01
   -.126E+02 0.765E+01 -.285E+02   0.148E+02 -.740E+01 0.256E+02   -.211E+01 -.246E+00 0.290E+01
   -.655E+01 0.103E+02 -.255E+02   0.894E+01 -.101E+02 0.228E+02   -.235E+01 -.109E+00 0.267E+01
   -.750E+01 0.938E+01 -.253E+02   0.986E+01 -.925E+01 0.227E+02   -.233E+01 -.134E+00 0.258E+01
   0.127E+02 -.139E+02 0.261E+02   -.152E+02 0.138E+02 -.234E+02   0.241E+01 0.470E-01 -.260E+01
   0.911E+01 -.907E+01 0.235E+02   -.114E+02 0.905E+01 -.210E+02   0.230E+01 0.247E-01 -.247E+01
   0.972E+01 -.377E+01 0.254E+02   -.122E+02 0.302E+01 -.224E+02   0.247E+01 0.741E+00 -.301E+01
   0.606E+01 -.928E+01 0.269E+02   -.848E+01 0.892E+01 -.246E+02   0.239E+01 0.350E+00 -.223E+01
   0.207E+01 -.164E+02 0.248E+02   -.437E+01 0.163E+02 -.223E+02   0.227E+01 0.590E-01 -.253E+01
   0.695E+01 -.872E+01 0.232E+02   -.934E+01 0.877E+01 -.205E+02   0.235E+01 -.373E-01 -.273E+01
   0.656E+01 -.652E+01 0.247E+02   -.855E+01 0.630E+01 -.224E+02   0.195E+01 0.226E+00 -.230E+01
   0.782E+01 -.105E+02 0.281E+02   -.101E+02 0.969E+01 -.247E+02   0.223E+01 0.831E+00 -.336E+01
   0.181E+01 -.245E+02 0.553E+01   -.510E+01 0.230E+02 -.547E+01   0.323E+01 0.149E+01 -.669E-01
   0.330E+00 -.101E+02 -.157E+02   -.380E+01 0.811E+01 0.180E+02   0.341E+01 0.192E+01 -.223E+01
   0.106E+01 -.137E+02 -.112E+02   -.426E+01 0.119E+02 0.130E+02   0.315E+01 0.185E+01 -.178E+01
   0.114E+01 -.180E+02 -.129E+02   -.450E+01 0.160E+02 0.149E+02   0.331E+01 0.199E+01 -.193E+01
   0.334E+00 -.185E+02 -.116E+02   -.356E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.123E+00 -.155E+02 -.149E+02   -.308E+01 0.138E+02 0.164E+02   0.291E+01 0.172E+01 -.146E+01
   0.217E+00 -.150E+02 -.112E+02   -.363E+01 0.130E+02 0.133E+02   0.336E+01 0.190E+01 -.202E+01
   0.131E+01 -.176E+02 -.121E+02   -.446E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.110E+01 0.149E+02 0.140E+02   0.204E+01 -.130E+02 -.158E+02   -.309E+01 -.186E+01 0.182E+01
   -.114E+01 0.162E+02 0.112E+02   0.437E+01 -.142E+02 -.131E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.279E+02 0.210E+02   -.124E+02 -.266E+02 -.237E+02   -.142E+01 -.121E+01 0.268E+01
   -.790E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.149E+02   -.327E+01 -.174E+01 0.203E+01
   -.304E+01 0.143E+02 0.132E+02   0.638E+01 -.124E+02 -.152E+02   -.328E+01 -.193E+01 0.197E+01
   -.169E+01 0.153E+02 0.757E+01   0.496E+01 -.134E+02 -.952E+01   -.322E+01 -.190E+01 0.192E+01
   -.478E+01 0.201E+02 0.154E+02   0.801E+01 -.180E+02 -.173E+02   -.318E+01 -.204E+01 0.187E+01
   0.577E+00 0.193E+02 0.128E+02   0.937E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.170E+01
   0.677E+02 0.678E+02 -.183E+02   -.807E+02 -.814E+02 0.249E+02   0.105E+02 0.111E+02 -.530E+01
   0.674E+02 0.673E+02 -.201E+02   -.787E+02 -.809E+02 0.266E+02   0.914E+01 0.110E+02 -.527E+01
   0.646E+02 0.657E+02 -.189E+02   -.773E+02 -.785E+02 0.255E+02   0.103E+02 0.104E+02 -.538E+01
   0.645E+02 0.643E+02 -.203E+02   -.772E+02 -.769E+02 0.268E+02   0.102E+02 0.103E+02 -.531E+01
   -.288E+02 0.944E+02 -.393E+02   0.155E+02 -.108E+03 0.460E+02   0.109E+02 0.112E+02 -.546E+01
   0.615E+02 0.666E+02 -.196E+02   -.745E+02 -.801E+02 0.263E+02   0.105E+02 0.109E+02 -.542E+01
   0.638E+02 0.586E+02 -.231E+02   -.765E+02 -.712E+02 0.299E+02   0.103E+02 0.102E+02 -.544E+01
   0.636E+02 0.642E+02 -.220E+02   -.764E+02 -.771E+02 0.286E+02   0.104E+02 0.104E+02 -.536E+01
   -.654E+02 -.649E+02 0.192E+02   0.782E+02 0.777E+02 -.258E+02   -.104E+02 -.104E+02 0.537E+01
   -.640E+02 -.708E+02 0.161E+02   0.769E+02 0.830E+02 -.227E+02   -.105E+02 -.986E+01 0.538E+01
   -.688E+02 -.656E+02 0.222E+02   0.817E+02 0.785E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.669E+02 -.509E+02 0.105E+02   0.787E+02 0.629E+02 -.168E+02   -.955E+01 -.980E+01 0.513E+01
   -.629E+02 -.601E+02 0.214E+02   0.757E+02 0.729E+02 -.280E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.685E+02 0.229E+02   0.762E+02 0.816E+02 -.298E+02   -.103E+02 -.107E+02 0.561E+01
   -.582E+02 -.691E+02 0.262E+02   0.703E+02 0.825E+02 -.332E+02   -.981E+01 -.108E+02 0.567E+01
   -.628E+02 -.636E+02 0.186E+02   0.755E+02 0.767E+02 -.251E+02   -.103E+02 -.106E+02 0.528E+01
   -.312E+02 -.579E+02 -.794E+02   0.386E+02 0.671E+02 0.952E+02   -.602E+01 -.744E+01 -.128E+02
   -.162E+02 -.455E+02 -.105E+03   0.218E+02 0.533E+02 0.122E+03   -.453E+01 -.632E+01 -.143E+02
   -.331E+02 -.423E+02 -.818E+02   0.404E+02 0.503E+02 0.978E+02   -.595E+01 -.641E+01 -.129E+02
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 -----------------------------------------------------------------------------------------------
   0.144E+00 -.191E+01 0.144E+01   0.615E-12 0.227E-12 -.995E-13   0.334E+00 0.116E+01 -.987E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60216      2.72948      4.97350         0.002277      0.011031     -0.007432
      1.60805     -1.00083     11.88564        -0.002027     -0.000831      0.002015
      1.86210     10.11042      4.95466         0.009980     -0.004192      0.001197
     -0.22883      6.48268     11.87424        -0.009185     -0.004818      0.000365
     10.92775      2.64909      4.99008         0.001188      0.000111      0.000849
      8.95208     -0.96024     11.84971         0.002919      0.007834     -0.004888
      9.09719     10.12667      4.99138        -0.006710     -0.004103      0.001549
      7.21027      6.46015     11.84225         0.012442     -0.005664      0.002326
     -0.06758      1.22645      1.92236        -0.002500     -0.003678      0.004989
     -2.03752     -2.43360      8.79695         0.000530      0.000970     -0.000127
     -1.86917      8.70444      1.87758         0.000579     -0.001869      0.001512
     -3.84705      5.08521      8.77599         0.002049     -0.000156     -0.003380
      7.27398      1.22773      1.92029         0.002173      0.000191      0.001339
      5.29638     -2.40704      8.82149         0.001168      0.000336      0.003333
      5.47013      8.73344      1.89087         0.000694     -0.000383     -0.001571
      3.48367      5.01868      8.76791         0.001883     -0.008730      0.003153
      1.85086     -5.25436     12.34421        -0.002975     -0.001554      0.003300
      2.03426      5.95052      5.47038         0.000201      0.000603      0.000021
      0.05591      2.29420     12.33825         0.000361      0.000155     -0.001006
     11.18738     -1.59397      5.45742         0.000572      0.000899     -0.001308
      9.20383     -5.19829     12.34796        -0.000127      0.000886     -0.000080
      9.36303      5.93594      5.46127         0.001684     -0.000648     -0.000698
      7.38008      2.28282     12.34170        -0.000577      0.000845     -0.000556
     -0.29705      5.45037      1.41650        -0.000001     -0.001831     -0.001356
     -2.27895      1.81218      8.29935         0.001068     -0.001155      0.000379
     -2.12727     12.95661      1.38630        -0.002169     -0.002040     -0.002037
     -4.09186      9.30146      8.30038        -0.000084      0.000563      0.000036
      7.02095      5.44427      1.42773         0.000592     -0.000127     -0.000122
      5.04376      1.78345      8.30131         0.001545     -0.001079     -0.002587
      5.22468     12.96476      1.41860        -0.001632     -0.000298     -0.000457
      3.24015      9.36236      8.26801         0.001144      0.002991      0.001931
      3.82962      5.39992      1.17279        -0.000354     -0.001770      0.003102
      1.84216      1.76376      8.06130         0.001265      0.000742     -0.002758
      2.02925     12.89946      1.17084        -0.002760     -0.000809      0.000855
      0.03147      9.28778      8.04144         0.009418     -0.002349      0.009019
     11.15972      5.39701      1.16910         0.001709      0.000706     -0.001374
      9.18617      1.74822      8.06202         0.000277      0.001104      0.000581
      9.34427     12.91597      1.16200        -0.001703      0.000906     -0.003182
      7.36822      9.24454      8.05971        -0.000912      0.000546      0.000491
     -0.28744     -1.50749      5.71777        -0.000025      0.001396     -0.000379
     -2.26876     -5.17037     12.56639        -0.000473     -0.001060      0.002115
     -2.09423      5.99069      5.70363         0.001646      0.004178     -0.000914
     -4.07460      2.33652     12.58280        -0.000860     -0.001778     -0.000186
      7.11627     -1.53036      5.71519         0.001563      0.001313      0.001404
      5.03057     -5.17047     12.60375        -0.001807     -0.000028      0.001710
      5.22880      5.98500      5.71243        -0.005513     -0.003192      0.004110
      3.24874      2.34030     12.58141         0.000145      0.000583     -0.003602
      3.77045      2.42840      1.05849        -0.003293     -0.003727      0.004180
      1.74530     -1.22378      8.02994        -0.003035     -0.000239      0.000101
      1.97531      9.92476      1.07305        -0.000611     -0.001203     -0.001196
     -0.01649      6.29909      7.95656         0.001836      0.000500      0.000573
     11.09630      2.40125      1.08234         0.000799      0.000942      0.000056
      9.17133     -1.23004      7.96652         0.002904      0.002488     -0.000150
      9.30238      9.92713      1.07388        -0.001998     -0.000663     -0.002650
      7.31477      6.26837      7.95567        -0.000749      0.000251      0.001473
     -0.23097      1.47019      5.80864        -0.000657      0.000987      0.001935
     -2.22302     -2.18931     12.67818        -0.001378     -0.001266     -0.001058
     -2.04857      8.96917      5.80570         0.003725      0.004271      0.000994
     -4.02376      5.31355     12.67720        -0.001197     -0.002176     -0.000308
      7.09111      1.45132      5.81474         0.002729     -0.000238     -0.001726
      5.09885     -2.19304     12.69115         0.000387      0.000732     -0.000312
      5.29473      8.96885      5.79820        -0.009395     -0.000361      0.007235
      3.29094      5.31736     12.68209         0.000874      0.003467     -0.004396
      3.61957     -0.19654      2.67234        -0.003637     -0.003469      0.002183
      1.63124     -3.85305      9.63747        -0.004830     -0.001656      0.003140
      1.83285      7.31785      2.74322         0.000061     -0.001048      0.000107
     -0.15109      3.69225      9.62330         0.000883     -0.001711     -0.001231
     10.95632     -0.20588      2.74583        -0.000455      0.000423     -0.001438
      8.98388     -3.84075      9.60570        -0.000049      0.002651     -0.001093
      9.15719      7.31530      2.74296         0.004305      0.003325      0.003602
      7.17422      3.65748      9.62463         0.001743      0.000193     -0.001104
     -0.09175      4.07508      4.13617         0.000412      0.003196     -0.001467
     -2.07517      0.42276     11.01239         0.002184     -0.001542     -0.003576
     -1.95467     11.56663      4.10620         0.004101     -0.001862     -0.004330
     -3.87946      7.92414     11.01231        -0.000469     -0.000834      0.000240
      7.22728      4.06271      4.14465         0.000199      0.000476     -0.000391
      5.24723      0.41391     11.02056        -0.003562      0.001329     -0.002946
      5.48072     11.57351      4.12508        -0.005418     -0.003018     -0.002180
      3.40074      7.93248     11.02949         0.001313      0.001030      0.000906
     -1.79943     -1.97684      5.84107        -0.000068     -0.000065     -0.003157
     -3.79776     -5.62012     12.70025         0.000139      0.001045     -0.000908
     -3.61933      5.54730      5.84156         0.002649      0.002308     -0.001284
     -5.60160      1.89613     12.71919        -0.000643     -0.000428     -0.001153
      5.59903     -2.02183      5.87500         0.001348      0.003222      0.002423
      3.51652     -5.63705     12.73517        -0.002190      0.001725      0.004016
      3.70004      5.54744      5.85363         0.002334      0.001367     -0.002113
      1.72295      1.90019     12.71909        -0.000047     -0.000199     -0.001193
      5.35585      5.83922      1.03784        -0.000202     -0.003531      0.002130
      3.37573      2.17821      7.92429         0.002362      0.000158     -0.001162
      3.55259     13.34691      1.04569        -0.002497      0.000384      0.000974
      1.56767      9.71004      7.91343        -0.001104      0.003638      0.006664
     12.68545      5.84066      1.03305         0.001215      0.000400     -0.001739
     10.70572      2.20746      7.91213         0.002223      0.001326     -0.000347
     10.86769     13.36583      1.00898        -0.001862     -0.000195     -0.004345
      8.89147      9.69136      7.92532        -0.000023     -0.000221     -0.001513
      3.88599      1.36549      2.28851        -0.004739     -0.002349      0.004893
      1.83488     -2.26297      9.26512        -0.003027     -0.001299      0.002218
      2.10063      8.88260      2.31250         0.001216     -0.001901     -0.002261
      0.10273      5.26414      9.20418         0.000395      0.000231     -0.000733
     11.22375      1.36199      2.31941        -0.000207      0.001058      0.000046
      9.28418     -2.28248      9.20157         0.005694      0.002978     -0.000061
      9.41986      8.88239      2.31250        -0.000903     -0.000425     -0.001815
      7.44068      5.22150      9.19141         0.000714      0.000461     -0.000904
     -0.34799      2.50812      4.56571        -0.002313      0.001301      0.001491
     -2.34071     -1.14347     11.44186         0.001591     -0.003487      0.003920
     -2.18719     10.01709      4.56090         0.002971      0.002876      0.002650
     -4.15963      6.36338     11.44639        -0.000050     -0.001562     -0.001286
      6.96589      2.49611      4.57748         0.001244      0.000251     -0.001745
      4.97376     -1.14998     11.45299        -0.000956     -0.000180     -0.000239
      5.18764     10.01417      4.55980        -0.000079      0.001037     -0.001414
      3.17824      6.37495     11.43776        -0.003302      0.000352     -0.001009
      5.03322      2.33136      0.10977        -0.003458     -0.006634      0.005293
      3.05174     -1.34197      7.11649         0.000974     -0.005510     -0.000699
      3.23470      9.86134      0.11115        -0.001183      0.000505     -0.002269
      1.25174      6.22380      7.00366        -0.000041     -0.001260     -0.000329
     12.34596      2.28662      0.09971        -0.001850      0.000167      0.000518
     10.41921     -1.32671      6.99584         0.003316      0.002247     -0.001520
     10.56430      9.84521      0.11573         0.000660      0.001201     -0.000977
      8.56991      6.20030      6.98957         0.001157     -0.000359     -0.001166
     -1.48885      1.54673      6.76958         0.000616     -0.000276      0.000193
     -3.48412     -2.12062     13.64001        -0.001694     -0.003650     -0.002420
     -3.30500      9.04993      6.76641        -0.001390      0.004138      0.003431
     -5.28900      5.38425     13.63306         0.000105     -0.001354     -0.002395
      5.82143      1.51022      6.76593         0.002583     -0.001896     -0.001379
      3.84565     -2.12414     13.65873         0.000778      0.001751     -0.000020
      4.02631      9.06413      6.75303         0.003870      0.000099     -0.002128
      2.02929      5.41396     13.63374        -0.002381     -0.001231     -0.000699
      4.85442     -1.08512      2.12038        -0.003491     -0.002010      0.000331
      2.87777     -4.67432      8.97410        -0.002745     -0.000920      0.007929
      3.05905      6.44408      2.12214         0.002821     -0.000703      0.002961
      1.08721      2.83891      8.98865         0.000691     -0.001584      0.000939
     12.18320     -1.07372      2.11508         0.000023      0.000397      0.000608
     10.19312     -4.74697      9.00861         0.002089      0.001397     -0.000656
     10.38411      6.43910      2.11787         0.000226     -0.000277     -0.000819
      8.40484      2.78201      9.01436         0.003933      0.001770     -0.000737
     -1.32258      4.94400      4.75631         0.000783      0.003513     -0.001772
     -3.30730      1.28793     11.63600        -0.001131     -0.002977      0.000970
     -3.09706     12.49086      4.77127         0.000661      0.002011     -0.000829
     -5.10219      8.81266     11.62660         0.000053     -0.000703      0.003596
      5.99424      4.93000      4.76884        -0.000379     -0.000567     -0.001559
      4.02188      1.29569     11.63374         0.000361      0.001772     -0.004324
      4.27906     12.47484      4.75565        -0.001275     -0.003827      0.000265
      2.20684      8.81298     11.65255        -0.003926      0.000965      0.003905
      3.68687     -0.20729      4.29719        -0.004093     -0.002978      0.002390
      1.73446     -3.92554     11.22925        -0.005220      0.000462      0.005626
      1.91949      7.27921      4.34297        -0.001575      0.001454      0.000048
     -0.06099      3.63295     11.22094         0.000075      0.000067     -0.000807
     11.04430     -0.25929      4.34216        -0.000565      0.000275     -0.000058
      9.03394     -3.90779     11.20760        -0.000720      0.001384     -0.000531
      9.24540      7.27057      4.34115         0.001129      0.000460     -0.001912
      7.25120      3.61905     11.22401         0.000665     -0.000266     -0.000826
     -0.17414      4.11562      2.53677        -0.002024     -0.000482      0.002595
     -2.15719      0.47417      9.41447         0.000097     -0.001486      0.000977
     -2.02399     11.62925      2.51797        -0.005404     -0.002789      0.000138
     -3.95964      7.96534      9.41495        -0.001524     -0.000278     -0.000323
      7.13635      4.10741      2.54638         0.001377      0.000416      0.000077
      5.16619      0.45069      9.42108         0.001392     -0.000905     -0.000675
      5.37919     11.62590      2.52890        -0.002115     -0.000124      0.001836
      3.40075      8.03727      9.43134         0.001790      0.004207      0.003488
      3.66897      3.88932      1.75820        -0.001258     -0.002125      0.003032
      1.65402      0.26387      8.66839         0.000246     -0.003290     -0.002660
      1.85952     11.39756      1.76276        -0.001899      0.000613     -0.001792
     -0.13189      7.78108      8.62786         0.002428      0.001156      0.000523
     11.01587      3.88022      1.74373         0.002645      0.001285      0.000232
      9.06118      0.23774      8.65256         0.001676      0.002353     -0.001273
      9.19799     11.40745      1.74485        -0.001770      0.001158     -0.002274
      7.20195      7.73885      8.64821        -0.000202      0.000413     -0.000959
     -0.12206     -0.00578      5.12667         0.000773      0.000758     -0.001121
     -2.12076     -3.66139     11.98517         0.002045     -0.001814      0.000442
     -1.93310      7.50227      5.11948         0.001095      0.005328      0.001418
     -3.90817      3.84385     11.99551         0.000331     -0.002587     -0.000885
      7.20750     -0.02181      5.12539         0.003565     -0.000246     -0.001458
      5.20100     -3.67158     12.00922        -0.000946     -0.000393      0.000600
      5.38833      7.49287      5.12574         0.000834      0.000666     -0.000475
      3.40265      3.85258     11.99310        -0.002362     -0.000708     -0.004109
      1.31272      4.54399      4.73245        -0.000578      0.000354     -0.002091
     -0.66943      0.88825     11.60536         0.000427     -0.000457      0.000449
     -0.49577     11.99638      4.67705         0.001541      0.002273     -0.007995
     -2.47061      8.37405     11.61120        -0.001168     -0.000391     -0.000825
      8.63585      4.52898      4.72924         0.000231      0.000979      0.000672
      6.65730      0.87415     11.60777         0.001410      0.001058      0.000035
      6.89280     12.02113      4.71658        -0.001227      0.000911      0.000779
      4.83882      8.41241     11.59457        -0.001521      0.000103      0.002699
      2.20988     -0.67669      2.12403        -0.002448     -0.002892     -0.000179
      0.23439     -4.33208      9.03838        -0.002528      0.000469      0.004111
      0.42396      6.85548      2.15520         0.001509     -0.002142     -0.003103
     -1.55432      3.21959      9.03237         0.001729      0.000106      0.000696
      9.54754     -0.66292      2.15235         0.001111      0.000050     -0.000803
      7.56809     -4.28032      9.01117         0.002587      0.006875     -0.003369
      7.74730      6.85079      2.15942        -0.000954      0.000413     -0.000013
      5.76810      3.19253      9.02993         0.002277     -0.002416     -0.002757
      1.17140      1.76993      6.57709         0.000639      0.002317     -0.000598
     -0.82452     -1.88807     13.45217        -0.002164     -0.001118      0.001843
     -0.64691      9.31105      6.55854        -0.002318      0.003584      0.000760
     -2.62988      5.63240     13.45439        -0.001267     -0.001781      0.000138
      8.48588      1.75694      6.59017         0.002022      0.003031     -0.001681
      6.50481     -1.89007     13.44966         0.000953      0.000259     -0.000664
      6.68496      9.27210      6.58164         0.001243      0.000699     -0.000266
      4.68665      5.64908     13.44188        -0.002910      0.001774     -0.000158
      2.37266      2.11304      0.29213        -0.003060      0.000373      0.002558
      0.39012     -1.53438      7.19754        -0.000694     -0.000530     -0.000165
      0.57551      9.61666      0.30545        -0.001144     -0.002176     -0.000138
     -1.40768      5.97726      7.18118         0.000736      0.002434     -0.001301
      9.69765      2.09426      0.31413        -0.000308      0.001939      0.002085
      7.77663     -1.54056      7.19674         0.004414      0.001569     -0.000254
      7.90313      9.62626      0.30084         0.000974      0.000944     -0.003800
      5.91128      5.96273      7.19165        -0.000269     -0.000951     -0.000327
      3.85299     -1.58091      5.49203         0.001224     -0.002111      0.000239
 -----------------------------------------------------------------------------------
    total drift:                               -0.023095     -0.077044      0.004410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19347619 eV

  energy  without entropy=    -2095.16526671  energy(sigma->0) =    -2095.17937145

 d Force = 0.5902375E-04[ 0.503E-04, 0.678E-04]  d Energy = 0.6020805E-04-0.118E-05
 d Force = 0.1336351E-01[ 0.133E-01, 0.134E-01]  d Ewald  = 0.1336445E-01-0.945E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9378: real time      2.9508


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.177E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3806
 eigenvalue spectrum of G is  3.7896  0.1760  0.1760


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0754
    FEWALD:  cpu time      0.0126: real time      0.0127
    ORTHCH:  cpu time      0.7424: real time      0.7465
    POTLOK:  cpu time      2.9377: real time      2.9501
    EDDIAG:  cpu time     82.6413: real time     83.0823
    CHARGE:  cpu time      0.2585: real time      0.2598
 writing wavefunctions
     LOOP+:  cpu time   1408.1233: real time   1422.6230


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2409: real time      0.2426
    SETDIJ:  cpu time      2.6921: real time      2.7048
    TRIAL :  cpu time     85.7168: real time     86.1907
    CORREC:  cpu time     86.9855: real time     87.4910
    CHARGE:  cpu time      0.2606: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    175.9111: real time    176.9064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8232310E-03  (-0.7253443E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9857798 magnetization       3.5726494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.65485110
  -exchange      EXHF   =      4799.98829953
  -V(xc)+E(xc)   XCENC  =      1967.01393518
  PAW double counting   =    318909.07874107  -318031.56778875
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18855696
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19265215 eV

  energy without entropy =    -2095.16444267  energy(sigma->0) =    -2095.17854741
  exchange ACFDT corr.  =        -0.62421380  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2431
    SETDIJ:  cpu time      2.6839: real time      2.6971
    TRIAL :  cpu time     86.1072: real time     86.5582
    CORREC:  cpu time     86.2200: real time     86.6328
    CHARGE:  cpu time      0.2605: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    175.5144: real time    176.4029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7281072E-03  (-0.1431913E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858212 magnetization       3.5726550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.64702535
  -exchange      EXHF   =      4799.98787938
  -V(xc)+E(xc)   XCENC  =      1967.01372681
  PAW double counting   =    318908.69771901  -318031.18626211
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19698687
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19338026 eV

  energy without entropy =    -2095.16517078  energy(sigma->0) =    -2095.17927552
  exchange ACFDT corr.  =        -0.62426382  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2397: real time      0.2415
    SETDIJ:  cpu time      2.6878: real time      2.7017
    TRIAL :  cpu time     85.9811: real time     86.5240
    CORREC:  cpu time     86.1303: real time     86.6298
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.3095: real time    176.3715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432553E-03  (-0.2378136E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858235 magnetization       3.5726508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.65504587
  -exchange      EXHF   =      4799.98818909
  -V(xc)+E(xc)   XCENC  =      1967.01389199
  PAW double counting   =    318908.99081067  -318031.47988012
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18905815
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19352351 eV

  energy without entropy =    -2095.16531403  energy(sigma->0) =    -2095.17941877
  exchange ACFDT corr.  =        -0.62425590  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2435
    SETDIJ:  cpu time      2.6902: real time      2.7021
    TRIAL :  cpu time     85.6887: real time     86.1279
    CORREC:  cpu time     86.3889: real time     86.8380
    CHARGE:  cpu time      0.2594: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    175.2810: real time    176.1866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360452E-04  (-0.5614013E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858193 magnetization       3.5726569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.65579274
  -exchange      EXHF   =      4799.98832301
  -V(xc)+E(xc)   XCENC  =      1967.01394329
  PAW double counting   =    318909.02554644  -318031.51440122
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18873477
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19354712 eV

  energy without entropy =    -2095.16533764  energy(sigma->0) =    -2095.17944238
  exchange ACFDT corr.  =        -0.62425325  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2391: real time      0.2406
    SETDIJ:  cpu time      2.6891: real time      2.7012
    TRIAL :  cpu time     86.0464: real time     86.4892
    CORREC:  cpu time     86.1934: real time     86.6518
    CHARGE:  cpu time      0.2606: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    175.4302: real time    176.3491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515541E-05  (-0.1572852E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858206 magnetization       3.5726623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.65531843
  -exchange      EXHF   =      4799.98832438
  -V(xc)+E(xc)   XCENC  =      1967.01393533
  PAW double counting   =    318908.97387815  -318031.46272940
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18921154
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19355263 eV

  energy without entropy =    -2095.16534315  energy(sigma->0) =    -2095.17944789
  exchange ACFDT corr.  =        -0.62425736  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2398: real time      0.2412
    SETDIJ:  cpu time      2.6915: real time      2.7033
    TRIAL :  cpu time     89.2147: real time     89.6741
    CORREC:  cpu time     86.1937: real time     86.6486
    CHARGE:  cpu time      0.2576: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    178.5984: real time    179.5391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500041E-05  (-0.5404335E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858223 magnetization       3.5726641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.65497456
  -exchange      EXHF   =      4799.98833699
  -V(xc)+E(xc)   XCENC  =      1967.01393700
  PAW double counting   =    318908.90900584  -318031.39791750
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18951078
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19355413 eV

  energy without entropy =    -2095.16534465  energy(sigma->0) =    -2095.17944939
  exchange ACFDT corr.  =        -0.62426043  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2413: real time      0.2427
    SETDIJ:  cpu time      2.6914: real time      2.7026
    TRIAL :  cpu time     86.1539: real time     86.5932
    CORREC:  cpu time     86.0903: real time     86.5513
    EDDIAG:  cpu time     82.8954: real time     83.3334
    CHARGE:  cpu time      0.2583: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    258.3388: real time    259.6935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4983976E-06  (-0.2219359E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858217 magnetization       3.5726645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.61194074
  -Hartree energ DENC   =    -27113.65484434
  -exchange      EXHF   =      4799.98837864
  -V(xc)+E(xc)   XCENC  =      1967.01394318
  PAW double counting   =    318908.88427168  -318031.37319869
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18965164
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19355463 eV

  energy without entropy =    -2095.16534515  energy(sigma->0) =    -2095.17944989
  exchange ACFDT corr.  =        -0.62426225  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9274


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0988       3  -5.2816       4  -5.1666       5  -5.1299
       6  -5.1744       7  -5.1359       8  -5.2688       9  -5.2536      10  -5.1528
      11  -5.1702      12  -5.0964      13  -5.1926      14  -5.2079      15  -5.1151
      16  -5.2706      17 -70.7246      18 -70.7504      19 -70.6995      20 -70.7313
      21 -71.1989      22 -70.6957      23 -70.7076      24 -70.7337      25 -70.6931
      26 -70.8873      27 -70.7353      28 -70.7020      29 -70.7405      30 -70.7820
      31 -71.0752      32 -81.9817      33 -82.0308      34 -82.0859      35 -82.0961
      36 -82.0053      37 -81.9672      38 -82.0272      39 -82.0203      40 -82.0967
      41 -82.0788      42 -81.9730      43 -81.9522      44 -82.0672      45 -82.1521
      46 -81.9920      47 -81.9823      48 -82.0567      49 -82.1346      50 -81.9676
      51 -81.9915      52 -82.1390      53 -81.9938      54 -81.9560      55 -81.9626
      56 -81.9816      57 -81.9799      58 -82.0874      59 -82.0162      60 -82.0013
      61 -81.9870      62 -82.0456      63 -82.1244      64 -82.0185      65 -81.6575
      66 -81.6301      67 -81.6218      68 -81.6588      69 -81.8194      70 -81.6089
      71 -81.6226      72 -81.6290      73 -81.5797      74 -82.0566      75 -81.6579
      76 -81.6188      77 -81.6249      78 -81.6654      79 -82.2774      80 -63.4564
      81 -63.6227      82 -63.3784      83 -63.3927      84 -63.8161      85 -63.5167
      86 -63.4358      87 -63.3831      88 -63.3959      89 -63.4490      90 -63.4796
      91 -63.5997      92 -63.4222      93 -63.3801      94 -63.4967      95 -63.4276
      96 -64.5083      97 -64.3295      98 -64.2411      99 -64.2371     100 -64.3112
     101 -64.3612     102 -64.2158     103 -64.2349     104 -64.2428     105 -64.2111
     106 -64.5578     107 -64.2742     108 -64.2420     109 -64.2479     110 -64.2953
     111 -64.6575     112 -63.3803     113 -63.8641     114 -63.2993     115 -63.3435
     116 -63.7167     117 -63.3468     118 -63.2935     119 -63.2974     120 -63.3067
     121 -63.3313     122 -63.3754     123 -63.4157     124 -63.3499     125 -63.3079
     126 -63.4855     127 -63.4048     128 -64.3886     129 -64.1984     130 -64.1223
     131 -64.1491     132 -64.1593     133 -64.2382     134 -64.1235     135 -64.1090
     136 -64.1116     137 -64.0842     138 -64.4301     139 -64.1869     140 -64.1298
     141 -64.1174     142 -64.2088     143 -64.5631     144 -64.2940     145 -63.1035
     146 -63.1170     147 -63.0824     148 -63.1144     149 -63.4464     150 -63.0634
     151 -63.0956     152 -63.1043     153 -63.0481     154 -63.4009     155 -63.1061
     156 -63.0787     157 -63.1017     158 -63.1295     159 -64.0926     160 -64.1836
     161 -64.2621     162 -64.1777     163 -64.1761     164 -64.2218     165 -64.1467
     166 -64.1373     167 -64.1533     168 -64.2017     169 -64.1703     170 -64.1639
     171 -64.1299     172 -64.2162     173 -64.2181     174 -64.1579     175 -64.2007
     176 -63.1004     177 -63.0384     178 -64.3559     179 -63.1254     180 -63.0612
     181 -63.0771     182 -63.1186     183 -64.5848     184 -63.3962     185 -63.1057
     186 -63.0895     187 -63.0595     188 -63.1172     189 -63.3469     190 -63.0515
     191 -63.1002     192 -64.2408     193 -64.2137     194 -64.3065     195 -64.2938
     196 -64.2197     197 -64.2150     198 -64.2636     199 -64.3062     200 -64.2999
     201 -64.3766     202 -64.1936     203 -64.2018     204 -64.3710     205 -64.2799
     206 -64.1938     207 -64.2097     208 -42.6994



 E-fermi :  -1.2442     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2262073828

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8142      1.00000
      2     -23.7510      1.00000
      3     -23.7172      1.00000
      4     -23.6962      1.00000
      5     -23.5928      1.00000
      6     -23.5838      1.00000
      7     -23.5553      1.00000
      8     -23.5505      1.00000
      9     -23.4649      1.00000
     10     -23.3745      1.00000
     11     -23.3372      1.00000
     12     -23.2871      1.00000
     13     -23.2712      1.00000
     14     -23.2544      1.00000
     15     -23.2464      1.00000
     16     -23.2254      1.00000
     17     -23.0492      1.00000
     18     -23.0284      1.00000
     19     -23.0120      1.00000
     20     -22.9970      1.00000
     21     -22.9895      1.00000
     22     -22.9836      1.00000
     23     -22.9623      1.00000
     24     -22.9579      1.00000
     25     -22.9518      1.00000
     26     -22.9457      1.00000
     27     -22.9306      1.00000
     28     -22.9265      1.00000
     29     -22.7011      1.00000
     30     -22.6199      1.00000
     31     -22.5770      1.00000
     32     -22.5490      1.00000
     33     -22.4484      1.00000
     34     -22.3988      1.00000
     35     -22.3679      1.00000
     36     -22.3445      1.00000
     37     -22.3392      1.00000
     38     -22.3366      1.00000
     39     -22.3157      1.00000
     40     -22.3100      1.00000
     41     -22.2980      1.00000
     42     -22.2893      1.00000
     43     -22.2750      1.00000
     44     -22.2611      1.00000
     45     -22.1373      1.00000
     46     -21.9730      1.00000
     47     -21.9374      1.00000
     48     -21.9059      1.00000
     49     -21.8620      1.00000
     50     -21.8561      1.00000
     51     -21.8532      1.00000
     52     -21.8286      1.00000
     53     -21.8207      1.00000
     54     -21.8175      1.00000
     55     -21.8157      1.00000
     56     -21.8137      1.00000
     57     -21.8064      1.00000
     58     -21.8001      1.00000
     59     -21.7972      1.00000
     60     -21.7906      1.00000
     61     -21.7862      1.00000
     62     -21.7784      1.00000
     63     -21.7609      1.00000
     64     -21.7541      1.00000
     65     -21.7492      1.00000
     66     -21.7440      1.00000
     67     -21.7379      1.00000
     68     -21.5977      1.00000
     69     -21.5802      1.00000
     70     -21.5165      1.00000
     71     -21.4935      1.00000
     72     -21.4789      1.00000
     73     -21.4472      1.00000
     74     -21.4344      1.00000
     75     -21.4120      1.00000
     76     -21.4008      1.00000
     77     -21.3828      1.00000
     78     -21.3718      1.00000
     79     -21.3640      1.00000
     80     -21.3558      1.00000
     81     -21.3243      1.00000
     82     -21.3164      1.00000
     83     -21.2882      1.00000
     84     -21.2856      1.00000
     85     -21.2780      1.00000
     86     -21.2650      1.00000
     87     -21.2334      1.00000
     88     -21.1531      1.00000
     89     -21.1433      1.00000
     90     -21.0874      1.00000
     91     -21.0801      1.00000
     92     -21.0699      1.00000
     93     -21.0478      1.00000
     94     -21.0461      1.00000
     95     -21.0289      1.00000
     96     -21.0109      1.00000
     97     -21.0006      1.00000
     98     -20.9868      1.00000
     99     -20.9818      1.00000
    100     -20.9747      1.00000
    101     -20.9707      1.00000
    102     -20.9615      1.00000
    103     -20.9541      1.00000
    104     -20.9528      1.00000
    105     -20.9316      1.00000
    106     -20.9158      1.00000
    107     -20.9138      1.00000
    108     -20.9056      1.00000
    109     -20.8958      1.00000
    110     -20.8857      1.00000
    111     -20.8796      1.00000
    112     -20.8761      1.00000
    113     -20.8721      1.00000
    114     -20.8705      1.00000
    115     -20.8345      1.00000
    116     -20.8223      1.00000
    117     -20.7330      1.00000
    118     -20.7270      1.00000
    119     -20.6967      1.00000
    120     -20.6859      1.00000
    121     -20.6552      1.00000
    122     -20.6498      1.00000
    123     -20.5447      1.00000
    124     -20.5422      1.00000
    125     -20.5220      1.00000
    126     -20.5147      1.00000
    127     -20.4830      1.00000
    128     -20.4760      1.00000
    129     -13.5589      1.00000
    130     -13.5529      1.00000
    131     -13.5479      1.00000
    132     -13.5414      1.00000
    133     -13.5319      1.00000
    134     -13.5303      1.00000
    135     -13.5228      1.00000
    136     -13.5161      1.00000
    137     -13.5122      1.00000
    138     -13.5002      1.00000
    139     -13.4977      1.00000
    140     -13.4903      1.00000
    141     -13.4852      1.00000
    142     -13.4822      1.00000
    143     -13.4760      1.00000
    144     -13.4746      1.00000
    145     -13.4623      1.00000
    146     -13.4575      1.00000
    147     -13.4547      1.00000
    148     -13.4539      1.00000
    149     -13.4483      1.00000
    150     -13.4478      1.00000
    151     -13.4352      1.00000
    152     -13.4293      1.00000
    153     -13.4248      1.00000
    154     -13.4238      1.00000
    155     -13.4184      1.00000
    156     -13.4163      1.00000
    157     -13.4082      1.00000
    158     -13.4074      1.00000
    159     -13.3949      1.00000
    160     -13.3938      1.00000
    161     -13.3901      1.00000
    162     -13.3854      1.00000
    163     -13.3848      1.00000
    164     -13.3799      1.00000
    165     -13.3760      1.00000
    166     -13.3736      1.00000
    167     -13.3713      1.00000
    168     -13.3704      1.00000
    169     -13.3558      1.00000
    170     -13.3534      1.00000
    171     -13.3503      1.00000
    172     -13.3368      1.00000
    173     -13.3343      1.00000
    174     -13.3208      1.00000
    175     -13.3047      1.00000
    176     -13.3005      1.00000
    177     -11.5752      1.00000
    178     -11.4689      1.00000
    179     -11.3957      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9544      1.00000
    183     -10.8619      1.00000
    184     -10.8372      1.00000
    185     -10.8209      1.00000
    186     -10.8030      1.00000
    187     -10.7505      1.00000
    188     -10.7172      1.00000
    189     -10.6784      1.00000
    190     -10.6042      1.00000
    191     -10.5694      1.00000
    192     -10.5218      1.00000
    193     -10.2142      1.00000
    194     -10.1581      1.00000
    195     -10.1247      1.00000
    196     -10.0998      1.00000
    197     -10.0405      1.00000
    198     -10.0014      1.00000
    199      -9.9661      1.00000
    200      -9.9626      1.00000
    201      -9.9319      1.00000
    202      -9.8329      1.00000
    203      -9.8043      1.00000
    204      -9.7730      1.00000
    205      -9.5425      1.00000
    206      -9.4755      1.00000
    207      -9.3116      1.00000
    208      -9.2647      1.00000
    209      -9.0640      1.00000
    210      -9.0372      1.00000
    211      -9.0213      1.00000
    212      -8.9320      1.00000
    213      -8.8906      1.00000
    214      -8.8441      1.00000
    215      -8.8356      1.00000
    216      -8.8077      1.00000
    217      -8.8061      1.00000
    218      -8.7818      1.00000
    219      -8.7594      1.00000
    220      -8.7439      1.00000
    221      -8.6402      1.00000
    222      -8.5754      1.00000
    223      -8.4731      1.00000
    224      -8.4027      1.00000
    225      -8.3553      1.00000
    226      -8.1985      1.00000
    227      -8.1866      1.00000
    228      -8.1425      1.00000
    229      -8.0591      1.00000
    230      -8.0356      1.00000
    231      -7.9923      1.00000
    232      -7.9828      1.00000
    233      -7.9719      1.00000
    234      -7.9468      1.00000
    235      -7.9123      1.00000
    236      -7.9008      1.00000
    237      -7.8894      1.00000
    238      -7.8620      1.00000
    239      -7.8391      1.00000
    240      -7.8209      1.00000
    241      -7.8050      1.00000
    242      -7.7852      1.00000
    243      -7.7728      1.00000
    244      -7.7169      1.00000
    245      -7.7130      1.00000
    246      -7.6909      1.00000
    247      -7.6648      1.00000
    248      -7.6381      1.00000
    249      -7.5909      1.00000
    250      -7.5540      1.00000
    251      -7.5382      1.00000
    252      -7.5260      1.00000
    253      -7.5151      1.00000
    254      -7.4697      1.00000
    255      -7.4473      1.00000
    256      -7.4033      1.00000
    257      -7.3975      1.00000
    258      -7.3918      1.00000
    259      -7.3424      1.00000
    260      -7.3320      1.00000
    261      -7.2828      1.00000
    262      -7.1982      1.00000
    263      -6.8873      1.00000
    264      -6.8547      1.00000
    265      -6.8339      1.00000
    266      -6.8000      1.00000
    267      -6.7749      1.00000
    268      -6.7696      1.00000
    269      -6.7435      1.00000
    270      -6.7365      1.00000
    271      -6.7014      1.00000
    272      -6.6942      1.00000
    273      -6.6774      1.00000
    274      -6.6547      1.00000
    275      -6.6405      1.00000
    276      -6.5980      1.00000
    277      -6.5946      1.00000
    278      -6.5682      1.00000
    279      -6.5503      1.00000
    280      -6.5440      1.00000
    281      -6.5149      1.00000
    282      -6.4841      1.00000
    283      -6.4645      1.00000
    284      -6.4298      1.00000
    285      -6.4106      1.00000
    286      -6.3989      1.00000
    287      -6.3870      1.00000
    288      -6.3702      1.00000
    289      -6.3598      1.00000
    290      -6.3143      1.00000
    291      -6.2890      1.00000
    292      -6.2830      1.00000
    293      -6.2482      1.00000
    294      -6.2230      1.00000
    295      -6.2055      1.00000
    296      -6.1852      1.00000
    297      -6.1804      1.00000
    298      -6.1684      1.00000
    299      -6.1422      1.00000
    300      -6.1269      1.00000
    301      -6.1101      1.00000
    302      -6.0717      1.00000
    303      -6.0686      1.00000
    304      -6.0486      1.00000
    305      -6.0312      1.00000
    306      -6.0146      1.00000
    307      -5.9937      1.00000
    308      -5.9592      1.00000
    309      -5.9131      1.00000
    310      -5.8687      1.00000
    311      -5.8340      1.00000
    312      -5.7925      1.00000
    313      -5.7656      1.00000
    314      -5.7430      1.00000
    315      -5.7278      1.00000
    316      -5.7037      1.00000
    317      -5.6789      1.00000
    318      -5.5720      1.00000
    319      -5.5521      1.00000
    320      -5.5182      1.00000
    321      -5.5089      1.00000
    322      -5.4259      1.00000
    323      -5.4012      1.00000
    324      -5.3925      1.00000
    325      -5.3641      1.00000
    326      -5.3462      1.00000
    327      -5.3378      1.00000
    328      -5.2964      1.00000
    329      -5.2884      1.00000
    330      -5.2732      1.00000
    331      -5.2400      1.00000
    332      -5.2038      1.00000
    333      -5.1982      1.00000
    334      -5.1638      1.00000
    335      -5.1564      1.00000
    336      -5.1121      1.00000
    337      -5.1054      1.00000
    338      -5.0782      1.00000
    339      -5.0671      1.00000
    340      -5.0414      1.00000
    341      -4.9931      1.00000
    342      -4.9790      1.00000
    343      -4.9687      1.00000
    344      -4.9527      1.00000
    345      -4.9399      1.00000
    346      -4.9262      1.00000
    347      -4.9118      1.00000
    348      -4.9039      1.00000
    349      -4.9002      1.00000
    350      -4.8688      1.00000
    351      -4.8517      1.00000
    352      -4.8349      1.00000
    353      -4.8205      1.00000
    354      -4.8118      1.00000
    355      -4.8059      1.00000
    356      -4.7825      1.00000
    357      -4.7810      1.00000
    358      -4.7594      1.00000
    359      -4.7448      1.00000
    360      -4.7252      1.00000
    361      -4.7025      1.00000
    362      -4.6893      1.00000
    363      -4.6830      1.00000
    364      -4.6731      1.00000
    365      -4.6621      1.00000
    366      -4.6559      1.00000
    367      -4.6454      1.00000
    368      -4.6117      1.00000
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    768      12.3416      0.00000
 Fermi energy:        -1.2442228559

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7799      1.00000
      2     -23.7476      1.00000
      3     -23.7186      1.00000
      4     -23.6908      1.00000
      5     -23.5865      1.00000
      6     -23.5822      1.00000
      7     -23.5551      1.00000
      8     -23.5463      1.00000
      9     -23.4135      1.00000
     10     -23.3827      1.00000
     11     -23.3420      1.00000
     12     -23.2842      1.00000
     13     -23.2644      1.00000
     14     -23.2504      1.00000
     15     -23.2427      1.00000
     16     -23.2215      1.00000
     17     -23.0402      1.00000
     18     -23.0212      1.00000
     19     -23.0050      1.00000
     20     -22.9992      1.00000
     21     -22.9921      1.00000
     22     -22.9792      1.00000
     23     -22.9601      1.00000
     24     -22.9537      1.00000
     25     -22.9491      1.00000
     26     -22.9422      1.00000
     27     -22.9274      1.00000
     28     -22.9216      1.00000
     29     -22.6368      1.00000
     30     -22.6147      1.00000
     31     -22.5776      1.00000
     32     -22.5437      1.00000
     33     -22.4312      1.00000
     34     -22.3826      1.00000
     35     -22.3595      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3325      1.00000
     39     -22.3114      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2873      1.00000
     43     -22.2746      1.00000
     44     -22.2525      1.00000
     45     -21.9643      1.00000
     46     -21.9445      1.00000
     47     -21.9121      1.00000
     48     -21.8630      1.00000
     49     -21.8608      1.00000
     50     -21.8489      1.00000
     51     -21.8369      1.00000
     52     -21.8208      1.00000
     53     -21.8184      1.00000
     54     -21.8172      1.00000
     55     -21.8136      1.00000
     56     -21.8073      1.00000
     57     -21.7997      1.00000
     58     -21.7973      1.00000
     59     -21.7903      1.00000
     60     -21.7861      1.00000
     61     -21.7779      1.00000
     62     -21.7584      1.00000
     63     -21.7493      1.00000
     64     -21.7439      1.00000
     65     -21.7382      1.00000
     66     -21.7339      1.00000
     67     -21.6064      1.00000
     68     -21.5731      1.00000
     69     -21.5371      1.00000
     70     -21.4884      1.00000
     71     -21.4676      1.00000
     72     -21.4451      1.00000
     73     -21.4238      1.00000
     74     -21.4130      1.00000
     75     -21.3812      1.00000
     76     -21.3706      1.00000
     77     -21.3650      1.00000
     78     -21.3239      1.00000
     79     -21.3232      1.00000
     80     -21.2881      1.00000
     81     -21.2847      1.00000
     82     -21.2738      1.00000
     83     -21.2460      1.00000
     84     -21.2223      1.00000
     85     -21.1639      1.00000
     86     -21.1613      1.00000
     87     -21.1406      1.00000
     88     -21.1219      1.00000
     89     -21.0969      1.00000
     90     -21.0774      1.00000
     91     -21.0673      1.00000
     92     -21.0625      1.00000
     93     -21.0450      1.00000
     94     -21.0420      1.00000
     95     -21.0097      1.00000
     96     -21.0009      1.00000
     97     -20.9960      1.00000
     98     -20.9818      1.00000
     99     -20.9748      1.00000
    100     -20.9725      1.00000
    101     -20.9704      1.00000
    102     -20.9607      1.00000
    103     -20.9531      1.00000
    104     -20.9443      1.00000
    105     -20.9162      1.00000
    106     -20.9155      1.00000
    107     -20.9135      1.00000
    108     -20.8976      1.00000
    109     -20.8936      1.00000
    110     -20.8837      1.00000
    111     -20.8787      1.00000
    112     -20.8721      1.00000
    113     -20.8704      1.00000
    114     -20.8343      1.00000
    115     -20.8289      1.00000
    116     -20.8222      1.00000
    117     -20.7326      1.00000
    118     -20.7270      1.00000
    119     -20.6958      1.00000
    120     -20.6859      1.00000
    121     -20.6552      1.00000
    122     -20.6498      1.00000
    123     -20.5444      1.00000
    124     -20.5421      1.00000
    125     -20.5211      1.00000
    126     -20.5148      1.00000
    127     -20.4830      1.00000
    128     -20.4760      1.00000
    129     -13.5592      1.00000
    130     -13.5530      1.00000
    131     -13.5479      1.00000
    132     -13.5414      1.00000
    133     -13.5320      1.00000
    134     -13.5303      1.00000
    135     -13.5228      1.00000
    136     -13.5162      1.00000
    137     -13.5122      1.00000
    138     -13.5002      1.00000
    139     -13.4980      1.00000
    140     -13.4898      1.00000
    141     -13.4854      1.00000
    142     -13.4824      1.00000
    143     -13.4762      1.00000
    144     -13.4747      1.00000
    145     -13.4617      1.00000
    146     -13.4575      1.00000
    147     -13.4547      1.00000
    148     -13.4539      1.00000
    149     -13.4483      1.00000
    150     -13.4477      1.00000
    151     -13.4351      1.00000
    152     -13.4293      1.00000
    153     -13.4247      1.00000
    154     -13.4238      1.00000
    155     -13.4183      1.00000
    156     -13.4160      1.00000
    157     -13.4082      1.00000
    158     -13.4073      1.00000
    159     -13.3949      1.00000
    160     -13.3938      1.00000
    161     -13.3901      1.00000
    162     -13.3853      1.00000
    163     -13.3847      1.00000
    164     -13.3799      1.00000
    165     -13.3760      1.00000
    166     -13.3736      1.00000
    167     -13.3713      1.00000
    168     -13.3704      1.00000
    169     -13.3558      1.00000
    170     -13.3533      1.00000
    171     -13.3503      1.00000
    172     -13.3368      1.00000
    173     -13.3343      1.00000
    174     -13.3208      1.00000
    175     -13.3047      1.00000
    176     -13.3005      1.00000
    177     -11.5686      1.00000
    178     -11.4564      1.00000
    179     -11.3791      1.00000
    180     -11.3417      1.00000
    181     -10.9569      1.00000
    182     -10.9410      1.00000
    183     -10.8282      1.00000
    184     -10.8167      1.00000
    185     -10.8093      1.00000
    186     -10.7713      1.00000
    187     -10.7131      1.00000
    188     -10.6985      1.00000
    189     -10.6568      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.052  -0.147  -0.770  -0.058   0.135  -0.032   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.581  -0.011  -0.058  -0.605   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.010
 -0.770  -0.058   0.135   0.792   0.064  -0.122   0.036   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.605   0.007   0.064   0.639  -0.003   0.079   0.004   0.005  -0.022   0.012   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.032  -0.071   0.043   0.036   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.008   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.282 873.623



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    157.3510: real time    158.2807
    FORNL :  cpu time      0.7217: real time      0.7252
    STRESS:  cpu time      2.1008: real time      2.1109
    FORCOR:  cpu time      0.2118: real time      0.2128
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.10993-13342.34743-14525.81633   331.54759  -222.65975   895.32854
  Hartree  8697.44233  9744.77844  8671.43420   208.03719  -170.06359   710.94480
  E(xc)   -3261.09679 -3257.02327 -3259.96025    -0.99731    -0.05666     0.28574
  Local  -10022.73486-12222.47445 -9965.43146  -534.85030   397.32973 -1602.63002
  n-local  -530.34181  -581.86384  -550.31306    13.05161     0.03426    -3.29154
  augment   651.96126   657.59384   653.55307    -3.82015     0.21647    -0.83793
  Kinetic 19621.63592 19629.97711 19621.11082   -10.55572     7.45989    -1.51838
  Fock    -3082.95585 -3078.52850 -3082.25785     0.35179    -1.31605     0.93811
  -------------------------------------------------------------------------------------
  Total     -48.97936   -52.66773   -40.46048     2.76471    10.94430    -0.78068
  in kB     -25.89248   -27.84231   -21.38906     1.46154     5.78560    -0.41270
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.352E+01 -.916E+01 0.308E+02   -.390E+01 0.948E+01 -.302E+02   0.281E+00 -.224E+00 -.432E+00
   0.204E+01 -.588E+01 0.206E+02   -.240E+01 0.563E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.109E+01 0.703E+01 0.277E+02   -.103E+01 -.781E+01 -.273E+02   -.309E-01 0.575E+00 -.279E+00
   -.395E+01 -.114E+02 0.313E+02   0.347E+01 0.110E+02 -.308E+02   0.343E+00 0.330E+00 -.400E+00
   0.413E+01 -.702E+01 0.317E+02   -.441E+01 0.680E+01 -.311E+02   0.207E+00 0.165E+00 -.456E+00
   0.558E+01 0.409E+01 0.233E+02   -.588E+01 -.404E+01 -.228E+02   0.222E+00 -.338E-01 -.389E+00
   0.851E+00 -.605E+01 0.289E+02   -.135E+01 0.565E+01 -.284E+02   0.363E+00 0.286E+00 -.390E+00
   0.191E+02 -.174E+02 0.266E+02   -.189E+02 0.166E+02 -.262E+02   -.110E+00 0.582E+00 -.347E+00
   0.202E+00 0.175E+01 -.186E+02   0.387E-01 -.144E+01 0.183E+02   -.179E+00 -.236E+00 0.255E+00
   -.106E+01 0.896E+01 -.273E+02   0.132E+01 -.864E+01 0.268E+02   -.193E+00 -.233E+00 0.337E+00
   -.277E+01 0.655E+01 -.287E+02   0.307E+01 -.651E+01 0.280E+02   -.220E+00 -.353E-01 0.509E+00
   -.368E+01 0.452E+01 -.258E+02   0.400E+01 -.428E+01 0.252E+02   -.234E+00 -.183E+00 0.409E+00
   -.669E+01 0.276E+01 -.223E+02   0.706E+01 -.241E+01 0.219E+02   -.277E+00 -.261E+00 0.346E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.474E+02   -.166E+00 -.328E+00 0.269E+00
   -.423E+01 0.728E+01 -.265E+02   0.457E+01 -.703E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.269E+01 -.127E+02 -.334E+02   0.309E+01 0.124E+02 0.327E+02   -.293E+00 0.228E+00 0.518E+00
   -.134E+02 -.494E+01 -.565E+01   0.126E+02 0.458E+01 0.480E+01   0.873E+00 0.393E+00 0.887E+00
   -.111E+02 -.792E+01 -.700E+01   0.104E+02 0.723E+01 0.616E+01   0.773E+00 0.752E+00 0.881E+00
   -.123E+02 -.714E+01 -.601E+01   0.115E+02 0.641E+01 0.523E+01   0.798E+00 0.799E+00 0.808E+00
   -.113E+02 -.741E+01 -.457E+01   0.108E+02 0.679E+01 0.388E+01   0.545E+00 0.675E+00 0.704E+00
   -.119E+02 -.570E+01 -.623E+01   0.118E+02 0.614E+01 0.595E+01   0.387E-01 -.441E+00 0.282E+00
   -.123E+02 -.617E+01 -.522E+01   0.115E+02 0.554E+01 0.442E+01   0.792E+00 0.690E+00 0.828E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.508E+01   0.807E+00 0.696E+00 0.728E+00
   0.128E+02 0.822E+01 0.653E+01   -.120E+02 -.755E+01 -.572E+01   -.795E+00 -.722E+00 -.847E+00
   0.127E+02 0.549E+01 0.558E+01   -.120E+02 -.488E+01 -.481E+01   -.802E+00 -.672E+00 -.800E+00
   0.147E+02 0.726E+01 0.902E+01   -.141E+02 -.656E+01 -.867E+01   -.558E+00 -.765E+00 -.350E+00
   0.130E+02 0.867E+01 0.573E+01   -.123E+02 -.799E+01 -.486E+01   -.779E+00 -.736E+00 -.908E+00
   0.115E+02 0.700E+01 0.504E+01   -.107E+02 -.631E+01 -.429E+01   -.849E+00 -.750E+00 -.771E+00
   0.967E+01 0.246E+01 0.281E+01   -.890E+01 -.184E+01 -.198E+01   -.814E+00 -.681E+00 -.860E+00
   0.116E+02 0.686E+01 0.720E+01   -.108E+02 -.620E+01 -.637E+01   -.884E+00 -.723E+00 -.853E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.163E+01 0.854E-01
   -.188E+02 -.126E+02 -.173E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.414E+00 0.484E+00
   -.156E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.559E+00 0.636E+00
   -.226E+02 -.117E+02 -.124E+02   0.250E+02 0.115E+02 0.116E+02   -.236E+01 0.137E+00 0.720E+00
   -.191E+02 -.592E+01 -.225E+02   0.210E+02 0.592E+01 0.220E+02   -.187E+01 0.676E-02 0.443E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.491E+00 0.702E+00
   -.192E+02 -.142E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.383E+00 0.436E+00
   -.168E+02 -.120E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.262E+00 0.404E+00
   -.185E+02 -.104E+02 -.193E+02   0.209E+02 0.106E+02 0.187E+02   -.227E+01 -.146E+00 0.609E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.595E-02 -.599E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.165E+01 0.111E+00 -.472E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.215E+01 0.434E+00 -.584E+00
   0.187E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.201E+01 0.387E+00 -.434E+00
   0.524E-02 0.989E+01 0.190E+02   -.165E+01 -.103E+02 -.183E+02   0.162E+01 0.428E+00 -.739E+00
   0.185E+02 0.118E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.203E+00 -.928E+00
   0.178E+02 0.101E+02 0.176E+02   -.198E+02 -.104E+02 -.170E+02   0.202E+01 0.314E+00 -.621E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.561E+00 -.649E+00
   -.698E+01 0.580E+01 -.234E+02   0.949E+01 -.538E+01 0.205E+02   -.247E+01 -.417E+00 0.287E+01
   0.574E+01 0.534E+01 -.385E+02   -.368E+01 -.542E+01 0.367E+02   -.204E+01 0.811E-01 0.178E+01
   -.960E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.907E-01 0.262E+01
   -.925E+01 0.853E+01 -.270E+02   0.115E+02 -.857E+01 0.243E+02   -.222E+01 0.348E-01 0.261E+01
   -.965E+01 0.662E+01 -.249E+02   0.114E+02 -.649E+01 0.230E+02   -.167E+01 -.127E+00 0.190E+01
   -.126E+02 0.765E+01 -.285E+02   0.148E+02 -.740E+01 0.256E+02   -.211E+01 -.245E+00 0.290E+01
   -.655E+01 0.103E+02 -.255E+02   0.894E+01 -.102E+02 0.228E+02   -.235E+01 -.108E+00 0.267E+01
   -.750E+01 0.938E+01 -.253E+02   0.986E+01 -.925E+01 0.227E+02   -.232E+01 -.136E+00 0.258E+01
   0.127E+02 -.139E+02 0.260E+02   -.152E+02 0.138E+02 -.234E+02   0.241E+01 0.481E-01 -.259E+01
   0.910E+01 -.907E+01 0.235E+02   -.114E+02 0.905E+01 -.210E+02   0.230E+01 0.249E-01 -.247E+01
   0.972E+01 -.377E+01 0.254E+02   -.122E+02 0.302E+01 -.224E+02   0.247E+01 0.738E+00 -.301E+01
   0.606E+01 -.928E+01 0.269E+02   -.847E+01 0.892E+01 -.246E+02   0.238E+01 0.350E+00 -.223E+01
   0.207E+01 -.164E+02 0.248E+02   -.437E+01 0.163E+02 -.223E+02   0.227E+01 0.586E-01 -.253E+01
   0.696E+01 -.872E+01 0.232E+02   -.934E+01 0.876E+01 -.205E+02   0.235E+01 -.369E-01 -.273E+01
   0.654E+01 -.652E+01 0.247E+02   -.853E+01 0.629E+01 -.224E+02   0.197E+01 0.226E+00 -.232E+01
   0.782E+01 -.105E+02 0.281E+02   -.101E+02 0.969E+01 -.247E+02   0.223E+01 0.838E+00 -.335E+01
   0.180E+01 -.245E+02 0.553E+01   -.509E+01 0.230E+02 -.547E+01   0.323E+01 0.149E+01 -.663E-01
   0.320E+00 -.101E+02 -.157E+02   -.379E+01 0.811E+01 0.180E+02   0.342E+01 0.191E+01 -.223E+01
   0.107E+01 -.137E+02 -.112E+02   -.427E+01 0.119E+02 0.130E+02   0.315E+01 0.185E+01 -.178E+01
   0.114E+01 -.180E+02 -.129E+02   -.450E+01 0.160E+02 0.149E+02   0.331E+01 0.199E+01 -.193E+01
   0.328E+00 -.185E+02 -.116E+02   -.355E+01 0.164E+02 0.136E+02   0.317E+01 0.202E+01 -.198E+01
   0.131E+00 -.155E+02 -.149E+02   -.308E+01 0.138E+02 0.164E+02   0.290E+01 0.172E+01 -.146E+01
   0.220E+00 -.150E+02 -.112E+02   -.363E+01 0.130E+02 0.133E+02   0.336E+01 0.190E+01 -.202E+01
   0.133E+01 -.176E+02 -.121E+02   -.447E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.190E+01
   0.110E+01 0.149E+02 0.140E+02   0.204E+01 -.130E+02 -.158E+02   -.309E+01 -.187E+01 0.183E+01
   -.115E+01 0.162E+02 0.112E+02   0.438E+01 -.141E+02 -.131E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.279E+02 0.210E+02   -.124E+02 -.266E+02 -.237E+02   -.142E+01 -.120E+01 0.268E+01
   -.787E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.150E+02   -.327E+01 -.174E+01 0.203E+01
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 -----------------------------------------------------------------------------------------------
   0.115E+00 -.191E+01 0.140E+01   0.185E-12 0.298E-12 -.306E-12   0.367E+00 0.116E+01 -.957E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60223      2.72978      4.97330         0.002342      0.010492     -0.007284
      1.60800     -1.00085     11.88569        -0.002041     -0.001009      0.002158
      1.86238     10.11031      4.95470         0.009590     -0.003839      0.000878
     -0.22910      6.48254     11.87425        -0.008995     -0.004707      0.000477
     10.92779      2.64909      4.99010         0.001147      0.000075      0.000947
      8.95216     -0.96002     11.84958         0.002784      0.007707     -0.004692
      9.09700     10.12656      4.99142        -0.006647     -0.003962      0.001450
      7.21062      6.45999     11.84232         0.012085     -0.005364      0.002325
     -0.06765      1.22635      1.92250        -0.002569     -0.003814      0.004900
     -2.03751     -2.43358      8.79695         0.000576      0.000800     -0.000266
     -1.86916      8.70439      1.87762         0.000369     -0.001765      0.001487
     -3.84699      5.08521      8.77590         0.001999     -0.000235     -0.003446
      7.27404      1.22774      1.92033         0.001997      0.000249      0.001336
      5.29640     -2.40703      8.82158         0.000929      0.000477      0.003233
      5.47015      8.73344      1.89083         0.000742     -0.000493     -0.001402
      3.48372      5.01844      8.76800         0.001854     -0.008550      0.003222
      1.85077     -5.25441     12.34430        -0.002672     -0.000632      0.003988
      2.03426      5.95054      5.47037         0.000164      0.000440     -0.000392
      0.05592      2.29420     12.33822         0.000319      0.000292     -0.000789
     11.18739     -1.59395      5.45738         0.000391      0.000512     -0.001527
      9.20383     -5.19826     12.34796        -0.000492      0.001198     -0.000194
      9.36308      5.93594      5.46125         0.001283      0.000819      0.000446
      7.38007      2.28284     12.34169        -0.000455      0.000614     -0.000673
     -0.29706      5.45032      1.41647         0.000214     -0.001822     -0.002024
     -2.27892      1.81215      8.29935         0.000455     -0.000825      0.000490
     -2.12733     12.95656      1.38623        -0.001741     -0.002168      0.000674
     -4.09187      9.30148      8.30039        -0.000210      0.000864      0.000140
      7.02098      5.44428      1.42773         0.000281     -0.000609      0.000197
      5.04381      1.78343      8.30123         0.001986     -0.002103     -0.002099
      5.22463     12.96475      1.41860        -0.001165     -0.000031     -0.001058
      3.24019      9.36245      8.26807         0.001585      0.002515      0.001522
      3.82960      5.39986      1.17286         0.000114     -0.001958      0.002522
      1.84219      1.76374      8.06127         0.001694      0.000073     -0.002423
      2.02919     12.89944      1.17086        -0.003262     -0.000319      0.000288
      0.03158      9.28780      8.04160        -0.005352      0.004973      0.002491
     11.15978      5.39704      1.16906         0.000393      0.000637     -0.001091
      9.18620      1.74825      8.06200         0.002564      0.003068     -0.000187
      9.34422     12.91599      1.16192        -0.001876      0.000822     -0.001760
      7.36820      9.24458      8.05971         0.000364     -0.000090      0.000075
     -0.28745     -1.50746      5.71774         0.000933     -0.000189     -0.000562
     -2.26877     -5.17040     12.56644        -0.000492     -0.000188      0.002470
     -2.09417      5.99081      5.70361         0.000327      0.002052     -0.001107
     -4.07462      2.33648     12.58280        -0.000746     -0.002678     -0.000547
      7.11632     -1.53036      5.71520         0.000279      0.003098      0.003561
      5.03052     -5.17047     12.60381        -0.002604      0.001166      0.002570
      5.22877      5.98497      5.71247         0.002993      0.000987     -0.002653
      3.24872      2.34034     12.58132         0.000316     -0.001395     -0.003768
      3.77031      2.42831      1.05861         0.000252     -0.003809      0.004275
      1.74529     -1.22383      8.02994        -0.001868     -0.002505     -0.000623
      1.97530      9.92472      1.07302        -0.000764     -0.000771     -0.001410
     -0.01648      6.29909      7.95657         0.002890      0.000663      0.000687
     11.09633      2.40127      1.08236        -0.000645      0.001645      0.000311
      9.17144     -1.22998      7.96652         0.002901      0.003086     -0.000759
      9.30234      9.92714      1.07381         0.004302      0.000591      0.000562
      7.31475      6.26839      7.95568         0.001578     -0.001263      0.000654
     -0.23091      1.47020      5.80861        -0.004898      0.001905      0.005417
     -2.22306     -2.18937     12.67816         0.000940     -0.001482      0.000542
     -2.04851      8.96929      5.80574         0.000649      0.002687      0.000662
     -4.02377      5.31348     12.67717        -0.001136     -0.001908      0.000097
      7.09117      1.45133      5.81470         0.001964     -0.000633     -0.000405
      5.09887     -2.19302     12.69113        -0.000936      0.000829      0.000753
      5.29462      8.96885      5.79830         0.005918     -0.000572     -0.005155
      3.29091      5.31735     12.68197        -0.002993      0.012378      0.002987
      3.61947     -0.19664      2.67241        -0.003777     -0.003726      0.002626
      1.63114     -3.85306      9.63759        -0.004405     -0.001989      0.004097
      1.83286      7.31781      2.74322         0.000163     -0.000765     -0.000944
     -0.15105      3.69221      9.62327        -0.000827     -0.001667     -0.000652
     10.95629     -0.20587      2.74578         0.002213     -0.002885      0.000195
      8.98391     -3.84067      9.60569         0.000492      0.003219     -0.001087
      9.15722      7.31531      2.74296         0.002651      0.002792      0.002253
      7.17428      3.65749      9.62460         0.000635     -0.001871     -0.001609
     -0.09177      4.07510      4.13614        -0.000472      0.001788      0.001557
     -2.07513      0.42271     11.01237        -0.000372      0.000147      0.001335
     -1.95463     11.56662      4.10616        -0.000828     -0.000202     -0.002138
     -3.87948      7.92414     11.01231        -0.000807     -0.001612      0.000077
      7.22726      4.06273      4.14464         0.002335      0.000420     -0.000334
      5.24722      0.41391     11.02052        -0.001800      0.001946     -0.001976
      5.48063     11.57349      4.12507         0.001251      0.001327      0.002219
      3.40072      7.93255     11.02955        -0.000326     -0.000711      0.001907
     -1.79943     -1.97684      5.84098        -0.000043      0.000084     -0.003031
     -3.79777     -5.62010     12.70022        -0.000054      0.000788     -0.000648
     -3.61927      5.54735      5.84153         0.003051      0.002798     -0.001209
     -5.60162      1.89612     12.71916        -0.000391     -0.000467     -0.001040
      5.59907     -2.02174      5.87506         0.001406      0.002973      0.002636
      3.51646     -5.63700     12.73528        -0.002295      0.001581      0.003809
      3.70007      5.54745      5.85358        -0.000473     -0.000895     -0.001393
      1.72296      1.90018     12.71906        -0.000060     -0.000070     -0.001407
      5.35585      5.83912      1.03790        -0.000647     -0.003545      0.001980
      3.37578      2.17820      7.92426         0.000051     -0.001762     -0.001065
      3.55252     13.34692      1.04572        -0.001928      0.000307      0.001217
      1.56767      9.71014      7.91361         0.001860      0.004180      0.006427
     12.68548      5.84067      1.03300         0.001430      0.002324     -0.001217
     10.70579      2.20750      7.91212         0.000593      0.000881     -0.000215
     10.86764     13.36583      1.00886        -0.000933      0.001452     -0.004410
      8.89147      9.69135      7.92528        -0.000750     -0.000334     -0.001236
      3.88586      1.36542      2.28865        -0.004900     -0.002788      0.003261
      1.83479     -2.26302      9.26518        -0.002889      0.000318      0.001206
      2.10067      8.88255      2.31244         0.001055     -0.002331     -0.001773
      0.10275      5.26411      9.20418         0.000475      0.000875     -0.001401
     11.22375      1.36201      2.31941        -0.000081      0.001017      0.000119
      9.28433     -2.28241      9.20157         0.005513      0.002465      0.000324
      9.41984      8.88239      2.31245        -0.000989     -0.000416     -0.001997
      7.44069      5.22145      9.19142        -0.000825      0.004780     -0.003375
     -0.34805      2.50817      4.56575        -0.002121      0.001690      0.000934
     -2.34067     -1.14351     11.44190         0.001189     -0.001273     -0.001257
     -2.18710     10.01718      4.56096         0.002705      0.001961      0.002406
     -4.15964      6.36333     11.44637        -0.000025     -0.000674     -0.001683
      6.96592      2.49611      4.57743         0.001897      0.000749     -0.000047
      4.97375     -1.14995     11.45299        -0.000912     -0.000544     -0.000255
      5.18763     10.01418      4.55977        -0.000757     -0.001517      0.000789
      3.17815      6.37495     11.43774        -0.003028      0.002391     -0.002563
      5.03315      2.33118      0.10990        -0.005315     -0.006659      0.006463
      3.05177     -1.34212      7.11646        -0.001560     -0.005387      0.002145
      3.23466      9.86136      0.11109        -0.001256      0.000521     -0.002137
      1.25177      6.22378      7.00365        -0.000546     -0.001074      0.000442
     12.34594      2.28664      0.09972         0.000727      0.000838     -0.000047
     10.41928     -1.32664      6.99581         0.003439      0.002379     -0.001078
     10.56432      9.84525      0.11570        -0.000143      0.001324     -0.000346
      8.56992      6.20029      6.98955        -0.000309     -0.000153      0.000218
     -1.48887      1.54673      6.76963         0.004802     -0.000960     -0.003425
     -3.48416     -2.12072     13.63994        -0.002896     -0.003681     -0.001388
     -3.30499      9.05003      6.76645        -0.000521      0.003964      0.002632
     -5.28902      5.38422     13.63302         0.000160     -0.001647     -0.002843
      5.82151      1.51017      6.76590         0.002414     -0.001918     -0.001415
      3.84566     -2.12409     13.65874         0.001973      0.001622     -0.001267
      4.02637      9.06414      6.75301        -0.002184      0.000745      0.003325
      2.02924      5.41393     13.63371        -0.001237     -0.001550     -0.001543
      4.85432     -1.08517      2.12039        -0.003411     -0.002261      0.000472
      2.87769     -4.67436      8.97429        -0.001153     -0.002496      0.006794
      3.05913      6.44407      2.12222        -0.001314     -0.002673      0.000660
      1.08723      2.83887      8.98868         0.001815     -0.002400      0.000258
     12.18320     -1.07371      2.11509         0.000160      0.000433      0.000142
     10.19314     -4.74692      9.00860         0.001464      0.001598     -0.000227
     10.38412      6.43910      2.11786         0.000754     -0.000362     -0.001190
      8.40494      2.78207      9.01435         0.003519      0.001865     -0.000463
     -1.32257      4.94410      4.75627         0.001623      0.003262     -0.002278
     -3.30733      1.28785     11.63602        -0.000403     -0.003526      0.000623
     -3.09703     12.49090      4.77124         0.001086      0.002081     -0.000688
     -5.10220      8.81263     11.62670         0.000644     -0.001562      0.003100
      5.99422      4.92999      4.76881        -0.001732      0.000417     -0.000253
      4.02189      1.29574     11.63362        -0.000475      0.002644     -0.003661
      4.27900     12.47476      4.75568        -0.002349     -0.002879     -0.001099
      2.20677      8.81298     11.65263        -0.003011      0.000194      0.003070
      3.68676     -0.20736      4.29725        -0.004125     -0.002857      0.002562
      1.73431     -3.92553     11.22939        -0.005385      0.000260      0.005731
      1.91945      7.27926      4.34297        -0.001516      0.001110      0.000667
     -0.06099      3.63295     11.22093         0.000199     -0.000093     -0.001082
     11.04428     -0.25928      4.34215        -0.000685      0.000824     -0.001545
      9.03392     -3.90775     11.20758         0.000858      0.001000     -0.001065
      9.24544      7.27058      4.34113         0.001251      0.000465     -0.001359
      7.25121      3.61904     11.22398         0.000571     -0.000103     -0.000697
     -0.17419      4.11561      2.53679         0.001391     -0.001031      0.000686
     -2.15718      0.47413      9.41446         0.000302     -0.001898      0.001466
     -2.02414     11.62917      2.51795        -0.005330     -0.002209     -0.001636
     -3.95968      7.96533      9.41494        -0.001613     -0.000294      0.000496
      7.13639      4.10741      2.54638         0.001302      0.000397     -0.000099
      5.16622      0.45066      9.42106         0.001349     -0.000711     -0.002010
      5.37913     11.62590      2.52894        -0.002546      0.000241     -0.000017
      3.40079      8.03738      9.43142         0.001708      0.004858      0.002557
      3.66894      3.88926      1.75827        -0.001623     -0.002484      0.003373
      1.65402      0.26382      8.66832         0.000654     -0.001573     -0.002687
      1.85947     11.39755      1.76272        -0.001214     -0.003346     -0.000474
     -0.13182      7.78110      8.62789         0.002743     -0.000696      0.000805
     11.01594      3.88026      1.74374         0.002725      0.000827      0.000073
      9.06123      0.23782      8.65253         0.001629      0.000661     -0.000815
      9.19794     11.40748      1.74479        -0.001818      0.000672     -0.002664
      7.20194      7.73885      8.64820        -0.000586      0.001406     -0.000660
     -0.12204     -0.00575      5.12666         0.000942      0.000481     -0.001524
     -2.12070     -3.66143     11.98519         0.001945     -0.002789      0.000197
     -1.93305      7.50241      5.11951         0.001259      0.004258      0.001270
     -3.90816      3.84379     11.99549         0.000282     -0.002854     -0.001025
      7.20759     -0.02182      5.12535         0.003784     -0.000456     -0.001250
      5.20097     -3.67158     12.00924        -0.000963     -0.000810      0.000513
      5.38834      7.49287      5.12574         0.000131      0.001031      0.001032
      3.40258      3.85258     11.99300        -0.001977     -0.000508     -0.005088
      1.31273      4.54402      4.73240        -0.001001      0.000254     -0.002229
     -0.66941      0.88824     11.60538        -0.001150     -0.001524     -0.002136
     -0.49574     11.99643      4.67683         0.002436      0.001543     -0.006168
     -2.47063      8.37405     11.61119        -0.001368     -0.001913      0.000425
      8.63586      4.52901      4.72926        -0.000921      0.000319      0.000130
      6.65731      0.87417     11.60776        -0.000085      0.000251     -0.000713
      6.89276     12.02115      4.71660        -0.003247      0.000221     -0.000035
      4.83878      8.41241     11.59464        -0.000918      0.000620      0.003105
      2.20983     -0.67676      2.12403        -0.003308     -0.003334     -0.000435
      0.23431     -4.33207      9.03849        -0.003400     -0.000025      0.004002
      0.42401      6.85542      2.15513         0.001941     -0.001995     -0.002694
     -1.55431      3.21957      9.03235         0.002842      0.000417      0.001284
      9.54757     -0.66292      2.15233        -0.000906     -0.000977     -0.001779
      7.56812     -4.28016      9.01106         0.003180      0.005327     -0.003920
      7.74728      6.85079      2.15942         0.000618      0.001389      0.000733
      5.76816      3.19247      9.02985         0.003482     -0.001504     -0.001987
      1.17141      1.76999      6.57708         0.001059      0.002295     -0.000597
     -0.82456     -1.88810     13.45224        -0.003141     -0.001457      0.001782
     -0.64692      9.31115      6.55862         0.000702      0.003858      0.004245
     -2.62992      5.63236     13.45438        -0.001210     -0.001760      0.000359
      8.48594      1.75702      6.59014         0.001391      0.002705     -0.002051
      6.50483     -1.89006     13.44964         0.001236      0.000288     -0.000694
      6.68497      9.27212      6.58163        -0.000456      0.000513     -0.000544
      4.68657      5.64913     13.44187        -0.003599      0.001425     -0.002023
      2.37259      2.11305      0.29222        -0.005177     -0.000292      0.001599
      0.39009     -1.53440      7.19754         0.001183     -0.000330     -0.000308
      0.57548      9.61660      0.30545        -0.001140     -0.002094     -0.000009
     -1.40763      5.97731      7.18115         0.001433      0.001212     -0.001428
      9.69763      2.09431      0.31418         0.000220      0.001975      0.002406
      7.77674     -1.54052      7.19673         0.004521      0.001428     -0.000106
      7.90315      9.62628      0.30073         0.000495     -0.000777     -0.004530
      5.91128      5.96271      7.19164        -0.000574     -0.001054      0.000592
      3.85302     -1.58096      5.49207         0.001302     -0.002727     -0.000915
 -----------------------------------------------------------------------------------
    total drift:                               -0.017616     -0.069815      0.000204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19355463 eV

  energy  without entropy=    -2095.16534515  energy(sigma->0) =    -2095.17944989

 d Force = 0.7831684E-04[ 0.697E-04, 0.869E-04]  d Energy = 0.7844431E-04-0.127E-06
 d Force =-0.4424088E-02[-0.449E-02,-0.436E-02]  d Ewald  =-0.4424082E-02-0.661E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9300: real time      2.9421


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.171E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2813
 eigenvalue spectrum of G is  4.5574  0.1381  0.1381  0.2914


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0753
    FEWALD:  cpu time      0.0127: real time      0.0131
    ORTHCH:  cpu time      0.7393: real time      0.7433
    POTLOK:  cpu time      2.9312: real time      2.9444
    EDDIAG:  cpu time     93.2960: real time     93.7872
    CHARGE:  cpu time      0.2596: real time      0.2608
 writing wavefunctions
     LOOP+:  cpu time   1597.7113: real time   1613.7077


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2392: real time      0.2408
    SETDIJ:  cpu time      2.6896: real time      2.7032
    TRIAL :  cpu time     85.9419: real time     86.5098
    CORREC:  cpu time     86.1095: real time     86.6775
    CHARGE:  cpu time      0.2568: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    175.2524: real time    176.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2535250E-03  (-0.2388364E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858184 magnetization       3.5726581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58798584
  -Hartree energ DENC   =    -27113.66562288
  -exchange      EXHF   =      4799.98876140
  -V(xc)+E(xc)   XCENC  =      1967.01413324
  PAW double counting   =    318908.71196742  -318031.20115963
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20290393
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19330061 eV

  energy without entropy =    -2095.16509113  energy(sigma->0) =    -2095.17919587
  exchange ACFDT corr.  =        -0.62429233  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2432
    SETDIJ:  cpu time      2.6868: real time      2.7072
    TRIAL :  cpu time     85.8931: real time     86.4648
    CORREC:  cpu time     86.2552: real time     86.7552
    CHARGE:  cpu time      0.2590: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.3370: real time    176.4446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2403798E-03  (-0.4826053E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858205 magnetization       3.5726607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58798584
  -Hartree energ DENC   =    -27113.68085304
  -exchange      EXHF   =      4799.98903333
  -V(xc)+E(xc)   XCENC  =      1967.01429296
  PAW double counting   =    318909.34326728  -318031.83240575
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18839954
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19354099 eV

  energy without entropy =    -2095.16533151  energy(sigma->0) =    -2095.17943625
  exchange ACFDT corr.  =        -0.62430901  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2391: real time      0.2403
    SETDIJ:  cpu time      2.6952: real time      2.7060
    TRIAL :  cpu time     86.1748: real time     86.6348
    CORREC:  cpu time     86.1424: real time     86.6430
    CHARGE:  cpu time      0.2609: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    175.5242: real time    176.4997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4826176E-04  (-0.8045238E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858276 magnetization       3.5726588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58798584
  -Hartree energ DENC   =    -27113.68007573
  -exchange      EXHF   =      4799.98897155
  -V(xc)+E(xc)   XCENC  =      1967.01422711
  PAW double counting   =    318909.41904559  -318031.90820962
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18907193
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19358925 eV

  energy without entropy =    -2095.16537977  energy(sigma->0) =    -2095.17948451
  exchange ACFDT corr.  =        -0.62430420  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2432
    SETDIJ:  cpu time      2.6941: real time      2.7051
    TRIAL :  cpu time     85.7946: real time     86.2477
    CORREC:  cpu time     86.1745: real time     86.6527
    CHARGE:  cpu time      0.2588: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    175.1757: real time    176.1224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8045620E-05  (-0.1881727E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858285 magnetization       3.5726599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58798584
  -Hartree energ DENC   =    -27113.67903312
  -exchange      EXHF   =      4799.98908469
  -V(xc)+E(xc)   XCENC  =      1967.01425285
  PAW double counting   =    318909.27609358  -318031.76513734
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19038172
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19359729 eV

  energy without entropy =    -2095.16538782  energy(sigma->0) =    -2095.17949255
  exchange ACFDT corr.  =        -0.62429927  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2435
    SETDIJ:  cpu time      2.6917: real time      2.7027
    TRIAL :  cpu time     95.0140: real time     95.5565
    CORREC:  cpu time     87.5899: real time     88.0579
    CHARGE:  cpu time      0.2608: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time    185.7997: real time    186.8361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880067E-05  (-0.5069214E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858303 magnetization       3.5726614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58798584
  -Hartree energ DENC   =    -27113.67926197
  -exchange      EXHF   =      4799.98914367
  -V(xc)+E(xc)   XCENC  =      1967.01426889
  PAW double counting   =    318909.34248565  -318031.83150912
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19025007
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19359917 eV

  energy without entropy =    -2095.16538970  energy(sigma->0) =    -2095.17949444
  exchange ACFDT corr.  =        -0.62429883  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2435
    SETDIJ:  cpu time      2.6869: real time      2.6985
    TRIAL :  cpu time     85.7464: real time     86.1786
    CORREC:  cpu time     86.0618: real time     86.5257
    EDDIAG:  cpu time     82.8044: real time     83.2445
    CHARGE:  cpu time      0.3018: real time      0.3032
    --------------------------------------------
      LOOP:  cpu time    257.8443: real time    259.2083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5068105E-06  (-0.1725406E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858311 magnetization       3.5726615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.58798584
  -Hartree energ DENC   =    -27113.67951017
  -exchange      EXHF   =      4799.98917847
  -V(xc)+E(xc)   XCENC  =      1967.01427725
  PAW double counting   =    318909.46698610  -318031.95602504
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19002308
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19359968 eV

  energy without entropy =    -2095.16539020  energy(sigma->0) =    -2095.17949494
  exchange ACFDT corr.  =        -0.62429858  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9681


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2704       2  -5.0988       3  -5.2814       4  -5.1665       5  -5.1302
       6  -5.1743       7  -5.1364       8  -5.2688       9  -5.2534      10  -5.1528
      11  -5.1705      12  -5.0967      13  -5.1927      14  -5.2077      15  -5.1151
      16  -5.2703      17 -70.7249      18 -70.7501      19 -70.6995      20 -70.7316
      21 -71.1984      22 -70.6964      23 -70.7080      24 -70.7334      25 -70.6939
      26 -70.8877      27 -70.7354      28 -70.7022      29 -70.7407      30 -70.7820
      31 -71.0742      32 -81.9818      33 -82.0304      34 -82.0860      35 -82.0959
      36 -82.0052      37 -81.9676      38 -82.0277      39 -82.0202      40 -82.0968
      41 -82.0782      42 -81.9731      43 -81.9523      44 -82.0673      45 -82.1519
      46 -81.9919      47 -81.9817      48 -82.0566      49 -82.1342      50 -81.9675
      51 -81.9910      52 -82.1388      53 -81.9939      54 -81.9563      55 -81.9625
      56 -81.9813      57 -81.9797      58 -82.0877      59 -82.0164      60 -82.0014
      61 -81.9868      62 -82.0455      63 -82.1244      64 -82.0187      65 -81.6578
      66 -81.6299      67 -81.6217      68 -81.6590      69 -81.8189      70 -81.6091
      71 -81.6231      72 -81.6285      73 -81.5794      74 -82.0569      75 -81.6578
      76 -81.6190      77 -81.6251      78 -81.6655      79 -82.2770      80 -63.4566
      81 -63.6221      82 -63.3789      83 -63.3930      84 -63.8161      85 -63.5168
      86 -63.4353      87 -63.3828      88 -63.3961      89 -63.4489      90 -63.4795
      91 -63.5989      92 -63.4220      93 -63.3807      94 -63.4970      95 -63.4276
      96 -64.5084      97 -64.3293      98 -64.2410      99 -64.2368     100 -64.3109
     101 -64.3610     102 -64.2164     103 -64.2351     104 -64.2423     105 -64.2109
     106 -64.5582     107 -64.2743     108 -64.2421     109 -64.2477     110 -64.2956
     111 -64.6576     112 -63.3806     113 -63.8638     114 -63.2992     115 -63.3431
     116 -63.7163     117 -63.3470     118 -63.2940     119 -63.2977     120 -63.3074
     121 -63.3310     122 -63.3756     123 -63.4160     124 -63.3501     125 -63.3081
     126 -63.4843     127 -63.4050     128 -64.3888     129 -64.1987     130 -64.1223
     131 -64.1488     132 -64.1598     133 -64.2377     134 -64.1236     135 -64.1096
     136 -64.1116     137 -64.0844     138 -64.4303     139 -64.1865     140 -64.1299
     141 -64.1175     142 -64.2085     143 -64.5626     144 -64.2941     145 -63.1037
     146 -63.1168     147 -63.0823     148 -63.1147     149 -63.4459     150 -63.0641
     151 -63.0960     152 -63.1038     153 -63.0483     154 -63.4014     155 -63.1061
     156 -63.0788     157 -63.1018     158 -63.1293     159 -64.0921     160 -64.1835
     161 -64.2617     162 -64.1777     163 -64.1756     164 -64.2217     165 -64.1469
     166 -64.1378     167 -64.1531     168 -64.2014     169 -64.1700     170 -64.1642
     171 -64.1300     172 -64.2164     173 -64.2179     174 -64.1583     175 -64.1996
     176 -63.1002     177 -63.0384     178 -64.3560     179 -63.1254     180 -63.0617
     181 -63.0772     182 -63.1192     183 -64.5844     184 -63.3964     185 -63.1060
     186 -63.0893     187 -63.0599     188 -63.1172     189 -63.3465     190 -63.0512
     191 -63.1005     192 -64.2405     193 -64.2138     194 -64.3067     195 -64.2940
     196 -64.2199     197 -64.2148     198 -64.2638     199 -64.3066     200 -64.2994
     201 -64.3767     202 -64.1936     203 -64.2015     204 -64.3709     205 -64.2801
     206 -64.1933     207 -64.2093     208 -42.6994



 E-fermi :  -1.2439     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2260158810

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8140      1.00000
      2     -23.7510      1.00000
      3     -23.7171      1.00000
      4     -23.6963      1.00000
      5     -23.5927      1.00000
      6     -23.5838      1.00000
      7     -23.5552      1.00000
      8     -23.5506      1.00000
      9     -23.4648      1.00000
     10     -23.3745      1.00000
     11     -23.3372      1.00000
     12     -23.2871      1.00000
     13     -23.2711      1.00000
     14     -23.2543      1.00000
     15     -23.2464      1.00000
     16     -23.2253      1.00000
     17     -23.0492      1.00000
     18     -23.0283      1.00000
     19     -23.0120      1.00000
     20     -22.9970      1.00000
     21     -22.9895      1.00000
     22     -22.9837      1.00000
     23     -22.9622      1.00000
     24     -22.9579      1.00000
     25     -22.9517      1.00000
     26     -22.9458      1.00000
     27     -22.9307      1.00000
     28     -22.9265      1.00000
     29     -22.7009      1.00000
     30     -22.6198      1.00000
     31     -22.5769      1.00000
     32     -22.5490      1.00000
     33     -22.4485      1.00000
     34     -22.3987      1.00000
     35     -22.3678      1.00000
     36     -22.3444      1.00000
     37     -22.3392      1.00000
     38     -22.3365      1.00000
     39     -22.3156      1.00000
     40     -22.3100      1.00000
     41     -22.2979      1.00000
     42     -22.2893      1.00000
     43     -22.2750      1.00000
     44     -22.2612      1.00000
     45     -22.1370      1.00000
     46     -21.9730      1.00000
     47     -21.9376      1.00000
     48     -21.9059      1.00000
     49     -21.8617      1.00000
     50     -21.8561      1.00000
     51     -21.8530      1.00000
     52     -21.8283      1.00000
     53     -21.8206      1.00000
     54     -21.8175      1.00000
     55     -21.8155      1.00000
     56     -21.8136      1.00000
     57     -21.8063      1.00000
     58     -21.8002      1.00000
     59     -21.7974      1.00000
     60     -21.7906      1.00000
     61     -21.7863      1.00000
     62     -21.7783      1.00000
     63     -21.7608      1.00000
     64     -21.7540      1.00000
     65     -21.7494      1.00000
     66     -21.7439      1.00000
     67     -21.7379      1.00000
     68     -21.5977      1.00000
     69     -21.5803      1.00000
     70     -21.5167      1.00000
     71     -21.4936      1.00000
     72     -21.4788      1.00000
     73     -21.4471      1.00000
     74     -21.4343      1.00000
     75     -21.4120      1.00000
     76     -21.4007      1.00000
     77     -21.3829      1.00000
     78     -21.3720      1.00000
     79     -21.3641      1.00000
     80     -21.3559      1.00000
     81     -21.3243      1.00000
     82     -21.3160      1.00000
     83     -21.2885      1.00000
     84     -21.2856      1.00000
     85     -21.2779      1.00000
     86     -21.2650      1.00000
     87     -21.2330      1.00000
     88     -21.1524      1.00000
     89     -21.1432      1.00000
     90     -21.0873      1.00000
     91     -21.0802      1.00000
     92     -21.0700      1.00000
     93     -21.0478      1.00000
     94     -21.0463      1.00000
     95     -21.0291      1.00000
     96     -21.0111      1.00000
     97     -21.0007      1.00000
     98     -20.9871      1.00000
     99     -20.9819      1.00000
    100     -20.9748      1.00000
    101     -20.9706      1.00000
    102     -20.9616      1.00000
    103     -20.9543      1.00000
    104     -20.9530      1.00000
    105     -20.9317      1.00000
    106     -20.9159      1.00000
    107     -20.9140      1.00000
    108     -20.9057      1.00000
    109     -20.8959      1.00000
    110     -20.8858      1.00000
    111     -20.8797      1.00000
    112     -20.8758      1.00000
    113     -20.8723      1.00000
    114     -20.8706      1.00000
    115     -20.8347      1.00000
    116     -20.8225      1.00000
    117     -20.7332      1.00000
    118     -20.7272      1.00000
    119     -20.6964      1.00000
    120     -20.6861      1.00000
    121     -20.6554      1.00000
    122     -20.6500      1.00000
    123     -20.5449      1.00000
    124     -20.5423      1.00000
    125     -20.5217      1.00000
    126     -20.5149      1.00000
    127     -20.4833      1.00000
    128     -20.4761      1.00000
    129     -13.5586      1.00000
    130     -13.5528      1.00000
    131     -13.5478      1.00000
    132     -13.5412      1.00000
    133     -13.5317      1.00000
    134     -13.5301      1.00000
    135     -13.5226      1.00000
    136     -13.5161      1.00000
    137     -13.5121      1.00000
    138     -13.4999      1.00000
    139     -13.4975      1.00000
    140     -13.4901      1.00000
    141     -13.4850      1.00000
    142     -13.4822      1.00000
    143     -13.4759      1.00000
    144     -13.4746      1.00000
    145     -13.4621      1.00000
    146     -13.4573      1.00000
    147     -13.4546      1.00000
    148     -13.4540      1.00000
    149     -13.4484      1.00000
    150     -13.4478      1.00000
    151     -13.4351      1.00000
    152     -13.4294      1.00000
    153     -13.4252      1.00000
    154     -13.4237      1.00000
    155     -13.4184      1.00000
    156     -13.4162      1.00000
    157     -13.4084      1.00000
    158     -13.4075      1.00000
    159     -13.3950      1.00000
    160     -13.3939      1.00000
    161     -13.3904      1.00000
    162     -13.3854      1.00000
    163     -13.3850      1.00000
    164     -13.3799      1.00000
    165     -13.3763      1.00000
    166     -13.3738      1.00000
    167     -13.3713      1.00000
    168     -13.3703      1.00000
    169     -13.3558      1.00000
    170     -13.3534      1.00000
    171     -13.3505      1.00000
    172     -13.3372      1.00000
    173     -13.3346      1.00000
    174     -13.3209      1.00000
    175     -13.3047      1.00000
    176     -13.3008      1.00000
    177     -11.5752      1.00000
    178     -11.4689      1.00000
    179     -11.3957      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9544      1.00000
    183     -10.8619      1.00000
    184     -10.8372      1.00000
    185     -10.8208      1.00000
    186     -10.8030      1.00000
    187     -10.7505      1.00000
    188     -10.7171      1.00000
    189     -10.6785      1.00000
    190     -10.6042      1.00000
    191     -10.5694      1.00000
    192     -10.5217      1.00000
    193     -10.2141      1.00000
    194     -10.1581      1.00000
    195     -10.1247      1.00000
    196     -10.0998      1.00000
    197     -10.0405      1.00000
    198     -10.0014      1.00000
    199      -9.9661      1.00000
    200      -9.9625      1.00000
    201      -9.9319      1.00000
    202      -9.8329      1.00000
    203      -9.8043      1.00000
    204      -9.7729      1.00000
    205      -9.5425      1.00000
    206      -9.4754      1.00000
    207      -9.3116      1.00000
    208      -9.2647      1.00000
    209      -9.0640      1.00000
    210      -9.0372      1.00000
    211      -9.0213      1.00000
    212      -8.9320      1.00000
    213      -8.8906      1.00000
    214      -8.8440      1.00000
    215      -8.8355      1.00000
    216      -8.8077      1.00000
    217      -8.8060      1.00000
    218      -8.7818      1.00000
    219      -8.7595      1.00000
    220      -8.7439      1.00000
    221      -8.6402      1.00000
    222      -8.5754      1.00000
    223      -8.4730      1.00000
    224      -8.4028      1.00000
    225      -8.3553      1.00000
    226      -8.1984      1.00000
    227      -8.1866      1.00000
    228      -8.1425      1.00000
    229      -8.0591      1.00000
    230      -8.0356      1.00000
    231      -7.9923      1.00000
    232      -7.9827      1.00000
    233      -7.9719      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9007      1.00000
    237      -7.8894      1.00000
    238      -7.8619      1.00000
    239      -7.8392      1.00000
    240      -7.8210      1.00000
    241      -7.8050      1.00000
    242      -7.7852      1.00000
    243      -7.7728      1.00000
    244      -7.7170      1.00000
    245      -7.7128      1.00000
    246      -7.6909      1.00000
    247      -7.6649      1.00000
    248      -7.6381      1.00000
    249      -7.5908      1.00000
    250      -7.5539      1.00000
    251      -7.5381      1.00000
    252      -7.5260      1.00000
    253      -7.5151      1.00000
    254      -7.4697      1.00000
    255      -7.4473      1.00000
    256      -7.4034      1.00000
    257      -7.3974      1.00000
    258      -7.3917      1.00000
    259      -7.3424      1.00000
    260      -7.3320      1.00000
    261      -7.2828      1.00000
    262      -7.1980      1.00000
    263      -6.8870      1.00000
    264      -6.8547      1.00000
    265      -6.8335      1.00000
    266      -6.8000      1.00000
    267      -6.7750      1.00000
    268      -6.7695      1.00000
    269      -6.7435      1.00000
    270      -6.7366      1.00000
    271      -6.7013      1.00000
    272      -6.6940      1.00000
    273      -6.6775      1.00000
    274      -6.6547      1.00000
    275      -6.6405      1.00000
    276      -6.5980      1.00000
    277      -6.5945      1.00000
    278      -6.5683      1.00000
    279      -6.5504      1.00000
    280      -6.5440      1.00000
    281      -6.5150      1.00000
    282      -6.4840      1.00000
    283      -6.4644      1.00000
    284      -6.4299      1.00000
    285      -6.4105      1.00000
    286      -6.3991      1.00000
    287      -6.3869      1.00000
    288      -6.3703      1.00000
    289      -6.3598      1.00000
    290      -6.3144      1.00000
    291      -6.2890      1.00000
    292      -6.2829      1.00000
    293      -6.2482      1.00000
    294      -6.2230      1.00000
    295      -6.2055      1.00000
    296      -6.1852      1.00000
    297      -6.1804      1.00000
    298      -6.1684      1.00000
    299      -6.1422      1.00000
    300      -6.1269      1.00000
    301      -6.1102      1.00000
    302      -6.0718      1.00000
    303      -6.0685      1.00000
    304      -6.0486      1.00000
    305      -6.0313      1.00000
    306      -6.0147      1.00000
    307      -5.9937      1.00000
    308      -5.9592      1.00000
    309      -5.9131      1.00000
    310      -5.8687      1.00000
    311      -5.8339      1.00000
    312      -5.7924      1.00000
    313      -5.7656      1.00000
    314      -5.7430      1.00000
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    768      12.3408      0.00000
 Fermi energy:        -1.2438569531

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7798      1.00000
      2     -23.7476      1.00000
      3     -23.7186      1.00000
      4     -23.6909      1.00000
      5     -23.5864      1.00000
      6     -23.5821      1.00000
      7     -23.5551      1.00000
      8     -23.5464      1.00000
      9     -23.4134      1.00000
     10     -23.3827      1.00000
     11     -23.3420      1.00000
     12     -23.2842      1.00000
     13     -23.2643      1.00000
     14     -23.2503      1.00000
     15     -23.2427      1.00000
     16     -23.2215      1.00000
     17     -23.0401      1.00000
     18     -23.0212      1.00000
     19     -23.0050      1.00000
     20     -22.9991      1.00000
     21     -22.9920      1.00000
     22     -22.9792      1.00000
     23     -22.9601      1.00000
     24     -22.9536      1.00000
     25     -22.9490      1.00000
     26     -22.9422      1.00000
     27     -22.9274      1.00000
     28     -22.9217      1.00000
     29     -22.6367      1.00000
     30     -22.6146      1.00000
     31     -22.5775      1.00000
     32     -22.5437      1.00000
     33     -22.4312      1.00000
     34     -22.3825      1.00000
     35     -22.3594      1.00000
     36     -22.3415      1.00000
     37     -22.3329      1.00000
     38     -22.3325      1.00000
     39     -22.3114      1.00000
     40     -22.3084      1.00000
     41     -22.2999      1.00000
     42     -22.2873      1.00000
     43     -22.2746      1.00000
     44     -22.2526      1.00000
     45     -21.9643      1.00000
     46     -21.9447      1.00000
     47     -21.9121      1.00000
     48     -21.8627      1.00000
     49     -21.8607      1.00000
     50     -21.8487      1.00000
     51     -21.8368      1.00000
     52     -21.8207      1.00000
     53     -21.8184      1.00000
     54     -21.8172      1.00000
     55     -21.8132      1.00000
     56     -21.8072      1.00000
     57     -21.7997      1.00000
     58     -21.7975      1.00000
     59     -21.7903      1.00000
     60     -21.7863      1.00000
     61     -21.7778      1.00000
     62     -21.7581      1.00000
     63     -21.7494      1.00000
     64     -21.7438      1.00000
     65     -21.7381      1.00000
     66     -21.7339      1.00000
     67     -21.6060      1.00000
     68     -21.5731      1.00000
     69     -21.5370      1.00000
     70     -21.4885      1.00000
     71     -21.4678      1.00000
     72     -21.4450      1.00000
     73     -21.4239      1.00000
     74     -21.4131      1.00000
     75     -21.3813      1.00000
     76     -21.3706      1.00000
     77     -21.3650      1.00000
     78     -21.3239      1.00000
     79     -21.3230      1.00000
     80     -21.2884      1.00000
     81     -21.2848      1.00000
     82     -21.2739      1.00000
     83     -21.2458      1.00000
     84     -21.2221      1.00000
     85     -21.1635      1.00000
     86     -21.1613      1.00000
     87     -21.1404      1.00000
     88     -21.1216      1.00000
     89     -21.0964      1.00000
     90     -21.0774      1.00000
     91     -21.0674      1.00000
     92     -21.0626      1.00000
     93     -21.0451      1.00000
     94     -21.0422      1.00000
     95     -21.0099      1.00000
     96     -21.0011      1.00000
     97     -20.9961      1.00000
     98     -20.9818      1.00000
     99     -20.9749      1.00000
    100     -20.9726      1.00000
    101     -20.9704      1.00000
    102     -20.9608      1.00000
    103     -20.9533      1.00000
    104     -20.9445      1.00000
    105     -20.9163      1.00000
    106     -20.9156      1.00000
    107     -20.9136      1.00000
    108     -20.8977      1.00000
    109     -20.8936      1.00000
    110     -20.8840      1.00000
    111     -20.8787      1.00000
    112     -20.8724      1.00000
    113     -20.8705      1.00000
    114     -20.8345      1.00000
    115     -20.8284      1.00000
    116     -20.8224      1.00000
    117     -20.7328      1.00000
    118     -20.7272      1.00000
    119     -20.6956      1.00000
    120     -20.6862      1.00000
    121     -20.6554      1.00000
    122     -20.6500      1.00000
    123     -20.5446      1.00000
    124     -20.5422      1.00000
    125     -20.5208      1.00000
    126     -20.5150      1.00000
    127     -20.4833      1.00000
    128     -20.4761      1.00000
    129     -13.5590      1.00000
    130     -13.5529      1.00000
    131     -13.5478      1.00000
    132     -13.5412      1.00000
    133     -13.5318      1.00000
    134     -13.5301      1.00000
    135     -13.5226      1.00000
    136     -13.5161      1.00000
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    733      11.8443      0.00000
    734      11.8565      0.00000
    735      11.8598      0.00000
    736      11.8617      0.00000
    737      11.8712      0.00000
    738      11.8776      0.00000
    739      11.9177      0.00000
    740      11.9319      0.00000
    741      11.9420      0.00000
    742      11.9576      0.00000
    743      11.9662      0.00000
    744      11.9728      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0213      0.00000
    748      12.0271      0.00000
    749      12.0374      0.00000
    750      12.0428      0.00000
    751      12.0627      0.00000
    752      12.0835      0.00000
    753      12.0935      0.00000
    754      12.0980      0.00000
    755      12.1296      0.00000
    756      12.1396      0.00000
    757      12.1570      0.00000
    758      12.1631      0.00000
    759      12.1735      0.00000
    760      12.2097      0.00000
    761      12.2211      0.00000
    762      12.2247      0.00000
    763      12.2356      0.00000
    764      12.2407      0.00000
    765      12.2667      0.00000
    766      12.2748      0.00000
    767      12.3007      0.00000
    768      12.3538      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.052  -0.147  -0.770  -0.058   0.135  -0.032   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.581  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.010
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.036   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.079   0.004   0.005  -0.022   0.012   0.000   0.004
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.032  -0.071   0.043   0.036   0.079  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.010  -0.008   0.004  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.890
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.524   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.1933: real time    157.1116
    FORNL :  cpu time      0.7267: real time      0.7301
    STRESS:  cpu time      2.1075: real time      2.1176
    FORCOR:  cpu time      0.2114: real time      0.2125
    OFIELD:  cpu time      0.0003: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.09301-13342.45856-14525.69821   331.52929  -222.67412   895.34959
  Hartree  8697.43198  9744.75919  8671.48833   208.03069  -170.06572   710.96681
  E(xc)   -3261.09737 -3257.02325 -3259.96091    -0.99721    -0.05654     0.28577
  Local  -10022.73744-12222.35457 -9965.59768  -534.82806   397.34553 -1602.67411
  n-local  -530.36965  -581.87686  -550.32479    13.04977     0.02731    -3.28948
  augment   651.96099   657.59413   653.55233    -3.81972     0.21660    -0.83791
  Kinetic 19621.64045 19629.98641 19621.10755   -10.55275     7.46083    -1.51862
  Fock    -3082.95400 -3078.52905 -3082.25663     0.35146    -1.31569     0.93820
  -------------------------------------------------------------------------------------
  Total     -48.99766   -52.68217   -40.46964     2.76348    10.93820    -0.77974
  in kB     -25.90216   -27.84994   -21.39390     1.46089     5.78238    -0.41220
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.914E+01 0.307E+02   -.389E+01 0.945E+01 -.302E+02   0.281E+00 -.224E+00 -.432E+00
   0.204E+01 -.588E+01 0.206E+02   -.239E+01 0.563E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.111E+01 0.702E+01 0.277E+02   -.106E+01 -.780E+01 -.273E+02   -.318E-01 0.575E+00 -.279E+00
   -.396E+01 -.114E+02 0.313E+02   0.349E+01 0.110E+02 -.308E+02   0.343E+00 0.330E+00 -.399E+00
   0.413E+01 -.703E+01 0.317E+02   -.441E+01 0.680E+01 -.311E+02   0.207E+00 0.165E+00 -.455E+00
   0.559E+01 0.411E+01 0.233E+02   -.589E+01 -.405E+01 -.228E+02   0.221E+00 -.337E-01 -.389E+00
   0.835E+00 -.605E+01 0.289E+02   -.133E+01 0.566E+01 -.284E+02   0.363E+00 0.286E+00 -.391E+00
   0.191E+02 -.174E+02 0.267E+02   -.190E+02 0.166E+02 -.262E+02   -.110E+00 0.582E+00 -.347E+00
   0.203E+00 0.174E+01 -.186E+02   0.377E-01 -.143E+01 0.183E+02   -.179E+00 -.236E+00 0.255E+00
   -.106E+01 0.896E+01 -.273E+02   0.133E+01 -.865E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.277E+01 0.655E+01 -.287E+02   0.307E+01 -.650E+01 0.280E+02   -.220E+00 -.350E-01 0.509E+00
   -.368E+01 0.452E+01 -.258E+02   0.400E+01 -.427E+01 0.252E+02   -.234E+00 -.183E+00 0.409E+00
   -.668E+01 0.276E+01 -.223E+02   0.706E+01 -.241E+01 0.219E+02   -.277E+00 -.261E+00 0.346E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.474E+02   -.166E+00 -.328E+00 0.269E+00
   -.423E+01 0.728E+01 -.265E+02   0.457E+01 -.702E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.269E+01 -.128E+02 -.334E+02   0.309E+01 0.125E+02 0.327E+02   -.293E+00 0.228E+00 0.518E+00
   -.134E+02 -.494E+01 -.565E+01   0.126E+02 0.458E+01 0.480E+01   0.872E+00 0.393E+00 0.888E+00
   -.111E+02 -.793E+01 -.701E+01   0.104E+02 0.724E+01 0.616E+01   0.773E+00 0.752E+00 0.881E+00
   -.123E+02 -.714E+01 -.601E+01   0.115E+02 0.640E+01 0.523E+01   0.798E+00 0.798E+00 0.808E+00
   -.113E+02 -.741E+01 -.456E+01   0.108E+02 0.679E+01 0.388E+01   0.545E+00 0.675E+00 0.703E+00
   -.119E+02 -.570E+01 -.622E+01   0.118E+02 0.614E+01 0.594E+01   0.389E-01 -.440E+00 0.282E+00
   -.123E+02 -.617E+01 -.521E+01   0.115E+02 0.554E+01 0.442E+01   0.792E+00 0.689E+00 0.827E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.508E+01   0.806E+00 0.696E+00 0.728E+00
   0.128E+02 0.822E+01 0.652E+01   -.120E+02 -.756E+01 -.571E+01   -.795E+00 -.722E+00 -.845E+00
   0.127E+02 0.549E+01 0.558E+01   -.120E+02 -.488E+01 -.481E+01   -.801E+00 -.672E+00 -.801E+00
   0.147E+02 0.726E+01 0.902E+01   -.141E+02 -.656E+01 -.868E+01   -.558E+00 -.766E+00 -.353E+00
   0.130E+02 0.867E+01 0.573E+01   -.123E+02 -.799E+01 -.486E+01   -.780E+00 -.736E+00 -.907E+00
   0.115E+02 0.700E+01 0.504E+01   -.107E+02 -.631E+01 -.430E+01   -.848E+00 -.750E+00 -.772E+00
   0.968E+01 0.246E+01 0.281E+01   -.890E+01 -.184E+01 -.198E+01   -.814E+00 -.680E+00 -.860E+00
   0.116E+02 0.686E+01 0.720E+01   -.108E+02 -.620E+01 -.638E+01   -.884E+00 -.723E+00 -.854E+00
   0.123E+02 0.119E+02 0.143E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.872E-01
   -.188E+02 -.126E+02 -.173E+02   0.210E+02 0.130E+02 0.169E+02   -.214E+01 -.415E+00 0.483E+00
   -.156E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.562E+00 0.639E+00
   -.226E+02 -.117E+02 -.124E+02   0.251E+02 0.115E+02 0.116E+02   -.236E+01 0.135E+00 0.720E+00
   -.191E+02 -.592E+01 -.225E+02   0.210E+02 0.591E+01 0.220E+02   -.186E+01 0.331E-02 0.443E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.491E+00 0.702E+00
   -.192E+02 -.141E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.385E+00 0.435E+00
   -.168E+02 -.120E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.262E+00 0.403E+00
   -.185E+02 -.104E+02 -.193E+02   0.209E+02 0.106E+02 0.187E+02   -.228E+01 -.145E+00 0.608E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.646E-02 -.598E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.166E+01 0.110E+00 -.473E+00
   0.194E+02 0.130E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.215E+01 0.436E+00 -.585E+00
   0.187E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.387E+00 -.434E+00
   0.400E-02 0.990E+01 0.190E+02   -.165E+01 -.103E+02 -.183E+02   0.163E+01 0.425E+00 -.742E+00
   0.185E+02 0.118E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.205E+00 -.930E+00
   0.178E+02 0.101E+02 0.176E+02   -.198E+02 -.104E+02 -.170E+02   0.201E+01 0.312E+00 -.615E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.562E+00 -.649E+00
   -.697E+01 0.580E+01 -.234E+02   0.948E+01 -.538E+01 0.205E+02   -.248E+01 -.416E+00 0.288E+01
   0.573E+01 0.534E+01 -.385E+02   -.367E+01 -.542E+01 0.367E+02   -.204E+01 0.814E-01 0.178E+01
   -.961E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.923E-01 0.262E+01
   -.925E+01 0.852E+01 -.270E+02   0.115E+02 -.856E+01 0.243E+02   -.223E+01 0.323E-01 0.260E+01
   -.965E+01 0.662E+01 -.249E+02   0.114E+02 -.649E+01 0.230E+02   -.167E+01 -.128E+00 0.190E+01
   -.126E+02 0.766E+01 -.285E+02   0.148E+02 -.741E+01 0.256E+02   -.211E+01 -.246E+00 0.290E+01
   -.654E+01 0.103E+02 -.255E+02   0.893E+01 -.102E+02 0.228E+02   -.235E+01 -.111E+00 0.267E+01
   -.750E+01 0.937E+01 -.253E+02   0.986E+01 -.924E+01 0.227E+02   -.233E+01 -.132E+00 0.258E+01
   0.127E+02 -.139E+02 0.261E+02   -.152E+02 0.138E+02 -.234E+02   0.242E+01 0.472E-01 -.260E+01
   0.911E+01 -.907E+01 0.235E+02   -.114E+02 0.905E+01 -.210E+02   0.230E+01 0.251E-01 -.247E+01
   0.972E+01 -.377E+01 0.254E+02   -.122E+02 0.303E+01 -.224E+02   0.247E+01 0.739E+00 -.300E+01
   0.605E+01 -.927E+01 0.269E+02   -.847E+01 0.892E+01 -.246E+02   0.239E+01 0.350E+00 -.224E+01
   0.207E+01 -.164E+02 0.248E+02   -.438E+01 0.163E+02 -.223E+02   0.227E+01 0.585E-01 -.253E+01
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   -.308E+02 -.204E+02 -.154E+02   0.311E+02 0.197E+02 0.160E+02   -.112E+00 0.692E+00 -.329E+00
 -----------------------------------------------------------------------------------------------
   0.124E+00 -.190E+01 0.142E+01   0.707E-12 0.899E-12 -.341E-12   0.326E+00 0.114E+01 -.978E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60226      2.72994      4.97319         0.002275      0.010832     -0.007334
      1.60796     -1.00087     11.88573        -0.001895     -0.000859      0.001938
      1.86252     10.11025      4.95471         0.009864     -0.003857      0.001122
     -0.22923      6.48247     11.87426        -0.008976     -0.004647      0.000400
     10.92780      2.64909      4.99011         0.001388      0.000121      0.000705
      8.95220     -0.95991     11.84951         0.003077      0.007780     -0.004729
      9.09690     10.12650      4.99144        -0.006621     -0.003853      0.001651
      7.21081      6.45991     11.84235         0.012342     -0.005132      0.002332
     -0.06769      1.22629      1.92257        -0.002408     -0.003447      0.004967
     -2.03750     -2.43356      8.79695         0.000581      0.000888     -0.000058
     -1.86915      8.70436      1.87765         0.000686     -0.001927      0.001496
     -3.84696      5.08520      8.77584         0.002275      0.000043     -0.003328
      7.27407      1.22774      1.92035         0.002278      0.000252      0.001402
      5.29642     -2.40703      8.82163         0.001114      0.000380      0.003276
      5.47016      8.73343      1.89081         0.000942     -0.000315     -0.001543
      3.48375      5.01831      8.76804         0.001939     -0.008497      0.003265
      1.85073     -5.25442     12.34435        -0.002871     -0.000993      0.004301
      2.03426      5.95054      5.47037         0.000204      0.000424     -0.000099
      0.05592      2.29420     12.33821         0.000421     -0.000054     -0.001110
     11.18740     -1.59395      5.45736         0.000521      0.000739     -0.001392
      9.20382     -5.19824     12.34796        -0.000075      0.001393     -0.000388
      9.36310      5.93595      5.46126         0.001535     -0.000399     -0.000593
      7.38006      2.28285     12.34168        -0.000279      0.000338     -0.000654
     -0.29705      5.45029      1.41644         0.000449     -0.002082     -0.001473
     -2.27891      1.81214      8.29936         0.001248     -0.000930      0.000562
     -2.12736     12.95653      1.38623        -0.001702     -0.001960     -0.000434
     -4.09187      9.30149      8.30040        -0.000691      0.000753      0.000888
      7.02099      5.44427      1.42774         0.000980      0.000030      0.000096
      5.04384      1.78340      8.30120         0.001569     -0.001816     -0.002288
      5.22461     12.96474      1.41859        -0.001383     -0.000128     -0.000870
      3.24021      9.36249      8.26810         0.001614      0.002823      0.001590
      3.82960      5.39982      1.17289        -0.000651     -0.002544      0.002562
      1.84222      1.76374      8.06124         0.001233     -0.002347      0.000405
      2.02914     12.89944      1.17087        -0.002124     -0.001222      0.000702
      0.03151      9.28787      8.04163         0.004300      0.001867      0.002530
     11.15979      5.39705      1.16905         0.001473      0.000693     -0.001339
      9.18623      1.74829      8.06199         0.001749      0.001681     -0.000978
      9.34420     12.91600      1.16189        -0.001380      0.001284     -0.002247
      7.36820      9.24458      8.05970        -0.000352      0.000505      0.000503
     -0.28744     -1.50746      5.71773         0.001005      0.000949     -0.000477
     -2.26877     -5.17041     12.56647        -0.000529     -0.000569      0.002052
     -2.09416      5.99085      5.70359         0.002486      0.002761     -0.000883
     -4.07463      2.33645     12.58280         0.000262     -0.002619     -0.000446
      7.11634     -1.53032      5.71524         0.002495      0.000693      0.000388
      5.03048     -5.17045     12.60385         0.001109     -0.000077     -0.001217
      5.22881      5.98499      5.71244        -0.004768     -0.002396      0.003499
      3.24873      2.34033     12.58126        -0.000178      0.001021     -0.003420
      3.77030      2.42825      1.05867        -0.003878     -0.003529      0.004795
      1.74527     -1.22387      8.02993        -0.000905     -0.001737      0.000028
      1.97528      9.92471      1.07300        -0.000369     -0.001445     -0.001355
     -0.01645      6.29910      7.95658        -0.003673     -0.001329     -0.004175
     11.09632      2.40130      1.08236         0.000579      0.001193      0.000324
      9.17149     -1.22994      7.96651         0.003649      0.002426     -0.000331
      9.30240      9.92716      1.07382        -0.001259     -0.001994     -0.001341
      7.31477      6.26837      7.95569        -0.000188      0.000978     -0.000274
     -0.23096      1.47022      5.80866         0.000067      0.001766      0.001345
     -2.22304     -2.18940     12.67816        -0.000770     -0.001703     -0.000037
     -2.04850      8.96933      5.80575         0.000709      0.003228      0.002485
     -4.02379      5.31345     12.67717         0.000074     -0.001961     -0.001394
      7.09120      1.45132      5.81469         0.002396     -0.000248     -0.001004
      5.09886     -2.19301     12.69114         0.000635      0.000586     -0.000293
      5.29472      8.96885      5.79822        -0.008757     -0.000290      0.006673
      3.29087      5.31748     12.68199        -0.005001     -0.005486     -0.002845
      3.61941     -0.19669      2.67245        -0.003683     -0.003317      0.002812
      1.63107     -3.85309      9.63765        -0.003404     -0.000636      0.004724
      1.83287      7.31779      2.74321         0.000086     -0.000879     -0.000145
     -0.15106      3.69219      9.62326         0.001859     -0.000518     -0.000451
     10.95632     -0.20590      2.74578        -0.000609      0.002241     -0.000359
      8.98393     -3.84062      9.60567         0.001173      0.002945     -0.000948
      9.15727      7.31536      2.74300        -0.009016     -0.001545     -0.005616
      7.17430      3.65748      9.62458         0.001299     -0.000084     -0.001636
     -0.09178      4.07513      4.13616        -0.000277      0.001014      0.000442
     -2.07513      0.42270     11.01238        -0.000256     -0.000934      0.001252
     -1.95464     11.56662      4.10612         0.000287      0.000668     -0.000986
     -3.87950      7.92412     11.01231        -0.001184     -0.000896      0.000304
      7.22729      4.06274      4.14464         0.000473      0.000408     -0.000547
      5.24720      0.41394     11.02049         0.002876     -0.000088     -0.000532
      5.48065     11.57351      4.12510        -0.001570      0.000310      0.000099
      3.40072      7.93255     11.02958        -0.000746      0.001798      0.001602
     -1.79943     -1.97684      5.84094         0.000454      0.000145     -0.003129
     -3.79777     -5.62009     12.70021        -0.000577      0.000735     -0.000663
     -3.61923      5.54740      5.84151         0.001675      0.002835     -0.001234
     -5.60163      1.89611     12.71915        -0.001003     -0.000539     -0.001038
      5.59909     -2.02170      5.87510         0.001358      0.003234      0.002926
      3.51643     -5.63698     12.73534        -0.002838      0.001756      0.004234
      3.70007      5.54744      5.85356         0.001151      0.001339     -0.001917
      1.72296      1.90018     12.71904        -0.000047     -0.000338     -0.001403
      5.35584      5.83907      1.03793        -0.000430     -0.003547      0.001842
      3.37579      2.17818      7.92424         0.002649      0.000225     -0.001127
      3.55249     13.34692      1.04574        -0.002433      0.000288      0.001290
      1.56770      9.71020      7.91371        -0.001152      0.004087      0.006591
     12.68550      5.84070      1.03298         0.001292      0.000929     -0.001677
     10.70580      2.20752      7.91211         0.001998      0.001294     -0.000332
     10.86763     13.36584      1.00880        -0.001181      0.001216     -0.004394
      8.89146      9.69135      7.92526        -0.000040     -0.000187     -0.001422
      3.88579      1.36538      2.28870        -0.004956     -0.003461      0.003934
      1.83475     -2.26302      9.26520        -0.003021     -0.001017      0.001919
      2.10068      8.88252      2.31241         0.001242     -0.001850     -0.002080
      0.10276      5.26412      9.20416         0.000379     -0.000314     -0.000752
     11.22374      1.36202      2.31941         0.000036      0.000406      0.000245
      9.28441     -2.28237      9.20157         0.005786      0.003195     -0.000028
      9.41982      8.88239      2.31242        -0.000353      0.000517     -0.001642
      7.44068      5.22151      9.19137         0.000814      0.000036      0.000012
     -0.34808      2.50820      4.56576        -0.002221      0.001448      0.001737
     -2.34065     -1.14353     11.44189         0.001845     -0.001114      0.000867
     -2.18706     10.01721      4.56100         0.002588      0.002220      0.001968
     -4.15964      6.36331     11.44634         0.000102     -0.001643     -0.001067
      6.96595      2.49612      4.57743         0.001242     -0.000038     -0.001186
      4.97374     -1.14996     11.45298        -0.000703      0.000544     -0.000529
      5.18762     10.01415      4.55979        -0.000063      0.000464     -0.000959
      3.17810      6.37498     11.43770        -0.003041      0.001762     -0.002079
      5.03307      2.33108      0.10999        -0.002990     -0.007145      0.004728
      3.05176     -1.34220      7.11648        -0.002118     -0.004919      0.000503
      3.23464      9.86136      0.11106        -0.001305      0.000639     -0.002111
      1.25176      6.22376      7.00366         0.001366     -0.000254      0.000687
     12.34595      2.28665      0.09972        -0.001396      0.000161      0.000274
     10.41933     -1.32661      6.99579         0.003727      0.002661     -0.001070
     10.56432      9.84527      0.11570         0.001406      0.001428     -0.000965
      8.56992      6.20029      6.98955         0.000867     -0.000088     -0.000699
     -1.48882      1.54672      6.76960         0.000729     -0.000498      0.000593
     -3.48420     -2.12078     13.63992        -0.001818     -0.003745     -0.002337
     -3.30499      9.05009      6.76648         0.002493      0.003480     -0.000796
     -5.28902      5.38420     13.63298        -0.001154     -0.001515     -0.001358
      5.82154      1.51014      6.76587         0.002510     -0.001964     -0.001294
      3.84568     -2.12406     13.65873         0.000761      0.001858      0.000070
      4.02633      9.06415      6.75306         0.002955      0.000302     -0.001061
      2.02922      5.41391     13.63369        -0.000921     -0.000434      0.000198
      4.85427     -1.08520      2.12040        -0.003756     -0.001954      0.000836
      2.87767     -4.67440      8.97439        -0.004425     -0.001151      0.007441
      3.05911      6.44404      2.12224        -0.000832     -0.002893      0.000635
      1.08725      2.83884      8.98868         0.001369     -0.001890      0.000592
     12.18320     -1.07371      2.11510         0.001263     -0.000259     -0.000342
     10.19316     -4.74689      9.00859        -0.000008      0.002117     -0.000760
     10.38413      6.43909      2.11784         0.000462      0.000485     -0.000549
      8.40500      2.78210      9.01434         0.003350      0.002580     -0.000014
     -1.32255      4.94415      4.75624         0.000518      0.002469     -0.002365
     -3.30734      1.28780     11.63603        -0.001009     -0.002933      0.001000
     -3.09701     12.49093      4.77123         0.001623      0.001775     -0.001012
     -5.10219      8.81261     11.62675         0.001019     -0.001870      0.003044
      5.99420      4.92999      4.76880         0.000080     -0.000754     -0.001474
      4.02188      1.29578     11.63356         0.000185      0.001853     -0.004549
      4.27896     12.47472      4.75567        -0.002969     -0.001716      0.000109
      2.20672      8.81298     11.65268        -0.002482     -0.000125      0.003227
      3.68670     -0.20741      4.29729        -0.004147     -0.002656      0.002214
      1.73423     -3.92552     11.22947        -0.005542      0.000404      0.005610
      1.91943      7.27927      4.34298        -0.001564      0.001281     -0.000043
     -0.06099      3.63295     11.22091         0.000137     -0.000054     -0.001028
     11.04427     -0.25927      4.34213        -0.000418      0.000574     -0.000878
      9.03393     -3.90774     11.20757        -0.000685      0.001052     -0.000606
      9.24546      7.27058      4.34111         0.001729      0.000566      0.000779
      7.25122      3.61904     11.22397         0.000802      0.000180     -0.001184
     -0.17417      4.11560      2.53680         0.000127      0.000134     -0.000892
     -2.15718      0.47410      9.41448         0.000246     -0.001185      0.000459
     -2.02421     11.62914      2.51794        -0.005553     -0.002418     -0.002376
     -3.95970      7.96533      9.41495        -0.000527     -0.000021     -0.001288
      7.13640      4.10742      2.54637         0.001596      0.000316      0.000146
      5.16624      0.45065      9.42103         0.001623     -0.000726     -0.001860
      5.37909     11.62590      2.52894        -0.002124      0.000257      0.001067
      3.40082      8.03745      9.43146         0.001988      0.004940      0.003063
      3.66891      3.88922      1.75832        -0.001338     -0.002315      0.003288
      1.65403      0.26380      8.66828         0.000848     -0.001201     -0.002988
      1.85945     11.39751      1.76271        -0.001983      0.000307     -0.001470
     -0.13178      7.78109      8.62790         0.001028      0.001018      0.000584
     11.01598      3.88028      1.74374         0.002818      0.001405      0.000306
      9.06125      0.23784      8.65252         0.001901      0.002248     -0.000860
      9.19791     11.40749      1.74475        -0.001668      0.002121     -0.000950
      7.20193      7.73887      8.64819        -0.000228      0.000498     -0.000951
     -0.12203     -0.00573      5.12664         0.000168     -0.000267      0.000355
     -2.12068     -3.66147     11.98520         0.002304     -0.001828      0.000155
     -1.93303      7.50248      5.11953         0.001257      0.003752      0.001230
     -3.90816      3.84375     11.99548         0.000420     -0.002345     -0.000885
      7.20765     -0.02182      5.12533         0.004158      0.000153     -0.001274
      5.20096     -3.67158     12.00925        -0.001022     -0.000105      0.000827
      5.38834      7.49288      5.12575         0.000895      0.000435     -0.000031
      3.40255      3.85258     11.99293        -0.000414      0.002837     -0.003328
      1.31272      4.54402      4.73237        -0.000001      0.000934     -0.001677
     -0.66942      0.88822     11.60535         0.000956     -0.000113      0.000445
     -0.49570     11.99645      4.67673         0.001739      0.001170     -0.006878
     -2.47065      8.37403     11.61120        -0.000947     -0.000767     -0.000759
      8.63584      4.52901      4.72926         0.000695      0.001383      0.000933
      6.65731      0.87418     11.60775        -0.000203      0.000524     -0.000761
      6.89272     12.02116      4.71660        -0.001075      0.001019      0.000895
      4.83877      8.41241     11.59468        -0.000931      0.000573      0.003345
      2.20978     -0.67681      2.12402        -0.003359     -0.003492     -0.000301
      0.23426     -4.33207      9.03855        -0.003696     -0.000152      0.003970
      0.42403      6.85539      2.15509         0.001921     -0.001950     -0.002805
     -1.55428      3.21958      9.03237         0.001194     -0.000624      0.000259
      9.54756     -0.66293      2.15231         0.000313     -0.000672     -0.001414
      7.56816     -4.28008      9.01100         0.003312      0.005869     -0.003824
      7.74728      6.85080      2.15943         0.002207      0.001913      0.001539
      5.76820      3.19244      9.02982         0.003473     -0.001714     -0.002236
      1.17143      1.77003      6.57707         0.000274      0.002269     -0.001174
     -0.82461     -1.88812     13.45226        -0.001767     -0.001233      0.003014
     -0.64691      9.31121      6.55868        -0.000354      0.004132      0.003063
     -2.62994      5.63233     13.45439        -0.001431     -0.001659      0.000009
      8.48596      1.75706      6.59011         0.002158      0.002862     -0.001101
      6.50484     -1.89005     13.44963         0.000031      0.000858      0.000380
      6.68496      9.27212      6.58162         0.001313      0.000903     -0.000100
      4.68651      5.64915     13.44184        -0.001062      0.000850     -0.000245
      2.37252      2.11305      0.29224        -0.003165      0.000023      0.003549
      0.39010     -1.53440      7.19754        -0.001938     -0.000657     -0.001608
      0.57547      9.61657      0.30545        -0.001311     -0.002093     -0.000252
     -1.40761      5.97733      7.18113         0.001516      0.001334     -0.001395
      9.69763      2.09434      0.31421        -0.000346      0.002147      0.002101
      7.77681     -1.54049      7.19673         0.002503      0.002383     -0.000337
      7.90316      9.62627      0.30067         0.002659      0.001139     -0.002752
      5.91128      5.96269      7.19165         0.000236     -0.000838      0.000253
      3.85303     -1.58100      5.49206         0.001047     -0.002532      0.000642
 -----------------------------------------------------------------------------------
    total drift:                               -0.046386     -0.089300     -0.006466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19359968 eV

  energy  without entropy=    -2095.16539020  energy(sigma->0) =    -2095.17949494

 d Force = 0.4389443E-04[ 0.368E-04, 0.510E-04]  d Energy = 0.4505067E-04-0.116E-05
 d Force =-0.2395583E-01[-0.240E-01,-0.239E-01]  d Ewald  =-0.2395490E-01-0.937E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9394: real time      2.9515


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.161E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8781
 eigenvalue spectrum of G is  6.7708  0.2890  0.2263  0.2263


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0742
    FEWALD:  cpu time      0.0127: real time      0.0128
    ORTHCH:  cpu time      0.7499: real time      0.7538
    POTLOK:  cpu time      2.9338: real time      2.9467
    EDDIAG:  cpu time     82.7068: real time     83.1767
    CHARGE:  cpu time      0.2581: real time      0.2592
 writing wavefunctions
     LOOP+:  cpu time   1677.6839: real time   1693.3411


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2495: real time      0.2509
    SETDIJ:  cpu time      2.6851: real time      2.6964
    TRIAL :  cpu time     85.7340: real time     86.2097
    CORREC:  cpu time     86.3515: real time     86.7989
    CHARGE:  cpu time      0.2551: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time    175.2855: real time    176.2228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7601787E-03  (-0.6674618E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858186 magnetization       3.5726487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.69303614
  -exchange      EXHF   =      4799.98960976
  -V(xc)+E(xc)   XCENC  =      1967.01448193
  PAW double counting   =    318909.49347584  -318031.98287560
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.20436051
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19283900 eV

  energy without entropy =    -2095.16462952  energy(sigma->0) =    -2095.17873426
  exchange ACFDT corr.  =        -0.62432696  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2454: real time      0.2467
    SETDIJ:  cpu time      2.6908: real time      2.7020
    TRIAL :  cpu time     87.0678: real time     87.5279
    CORREC:  cpu time     86.2552: real time     86.7205
    CHARGE:  cpu time      0.2578: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    176.5282: real time    177.4700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6714537E-03  (-0.1343461E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858355 magnetization       3.5726549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.71042541
  -exchange      EXHF   =      4799.98970680
  -V(xc)+E(xc)   XCENC  =      1967.01455992
  PAW double counting   =    318910.21987199  -318032.70897150
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18811796
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19351045 eV

  energy without entropy =    -2095.16530097  energy(sigma->0) =    -2095.17940571
  exchange ACFDT corr.  =        -0.62437480  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2461
    SETDIJ:  cpu time      2.6962: real time      2.7083
    TRIAL :  cpu time     85.9712: real time     86.4459
    CORREC:  cpu time     86.3745: real time     86.8486
    CHARGE:  cpu time      0.2578: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.5452: real time    176.5192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344062E-03  (-0.2174688E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858483 magnetization       3.5726503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.71038630
  -exchange      EXHF   =      4799.98970254
  -V(xc)+E(xc)   XCENC  =      1967.01452133
  PAW double counting   =    318910.21843841  -318032.70778669
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18799987
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19364486 eV

  energy without entropy =    -2095.16543538  energy(sigma->0) =    -2095.17954012
  exchange ACFDT corr.  =        -0.62436851  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2460
    SETDIJ:  cpu time      2.6929: real time      2.7042
    TRIAL :  cpu time     85.8059: real time     86.2893
    CORREC:  cpu time     86.3348: real time     86.7967
    CHARGE:  cpu time      0.2634: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time    175.3520: real time    176.3135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171569E-04  (-0.4988488E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858485 magnetization       3.5726525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.70895084
  -exchange      EXHF   =      4799.98987843
  -V(xc)+E(xc)   XCENC  =      1967.01457344
  PAW double counting   =    318910.19390805  -318032.68307380
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18986757
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19366657 eV

  energy without entropy =    -2095.16545709  energy(sigma->0) =    -2095.17956183
  exchange ACFDT corr.  =        -0.62436467  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2437: real time      0.2451
    SETDIJ:  cpu time      2.6901: real time      2.7011
    TRIAL :  cpu time     85.5559: real time     86.0066
    CORREC:  cpu time     86.2688: real time     86.7203
    CHARGE:  cpu time      0.2591: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.0187: real time    175.9374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4973378E-05  (-0.1299897E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858512 magnetization       3.5726555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.70967627
  -exchange      EXHF   =      4799.98997933
  -V(xc)+E(xc)   XCENC  =      1967.01460908
  PAW double counting   =    318910.17518051  -318032.66433379
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18929613
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19367154 eV

  energy without entropy =    -2095.16546207  energy(sigma->0) =    -2095.17956681
  exchange ACFDT corr.  =        -0.62436804  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2475
    SETDIJ:  cpu time      2.7039: real time      2.7151
    TRIAL :  cpu time     85.7912: real time     86.2437
    CORREC:  cpu time     86.2171: real time     86.6641
    CHARGE:  cpu time      0.2582: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time    175.2174: real time    176.1429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286479E-05  (-0.4399257E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858514 magnetization       3.5726559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.70954605
  -exchange      EXHF   =      4799.98997870
  -V(xc)+E(xc)   XCENC  =      1967.01460486
  PAW double counting   =    318910.16840377  -318032.65760670
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18937312
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19367283 eV

  energy without entropy =    -2095.16546335  energy(sigma->0) =    -2095.17956809
  exchange ACFDT corr.  =        -0.62437048  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2475
    SETDIJ:  cpu time      2.6889: real time      2.7009
    TRIAL :  cpu time     85.8248: real time     86.2588
    CORREC:  cpu time     86.2614: real time     86.7392
    EDDIAG:  cpu time     83.0281: real time     83.4948
    CHARGE:  cpu time      0.2932: real time      0.2945
    --------------------------------------------
      LOOP:  cpu time    258.3431: real time    259.7487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4341982E-06  (-0.1763078E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858506 magnetization       3.5726559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.55964390
  -Hartree energ DENC   =    -27113.70942000
  -exchange      EXHF   =      4799.98999110
  -V(xc)+E(xc)   XCENC  =      1967.01460107
  PAW double counting   =    318910.14745410  -318032.63665843
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18949587
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19367327 eV

  energy without entropy =    -2095.16546379  energy(sigma->0) =    -2095.17956853
  exchange ACFDT corr.  =        -0.62437161  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9672


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2705       2  -5.0988       3  -5.2816       4  -5.1664       5  -5.1303
       6  -5.1744       7  -5.1363       8  -5.2686       9  -5.2533      10  -5.1527
      11  -5.1705      12  -5.0969      13  -5.1924      14  -5.2076      15  -5.1154
      16  -5.2705      17 -70.7249      18 -70.7504      19 -70.6996      20 -70.7315
      21 -71.1983      22 -70.6965      23 -70.7082      24 -70.7331      25 -70.6942
      26 -70.8877      27 -70.7354      28 -70.7024      29 -70.7407      30 -70.7819
      31 -71.0743      32 -81.9819      33 -82.0305      34 -82.0859      35 -82.0958
      36 -82.0049      37 -81.9676      38 -82.0273      39 -82.0202      40 -82.0966
      41 -82.0780      42 -81.9734      43 -81.9524      44 -82.0672      45 -82.1517
      46 -81.9919      47 -81.9822      48 -82.0564      49 -82.1342      50 -81.9677
      51 -81.9910      52 -82.1385      53 -81.9939      54 -81.9564      55 -81.9627
      56 -81.9812      57 -81.9798      58 -82.0875      59 -82.0165      60 -82.0014
      61 -81.9869      62 -82.0455      63 -82.1244      64 -82.0186      65 -81.6577
      66 -81.6299      67 -81.6217      68 -81.6588      69 -81.8189      70 -81.6092
      71 -81.6233      72 -81.6285      73 -81.5795      74 -82.0567      75 -81.6579
      76 -81.6190      77 -81.6253      78 -81.6655      79 -82.2767      80 -63.4564
      81 -63.6219      82 -63.3792      83 -63.3932      84 -63.8160      85 -63.5163
      86 -63.4359      87 -63.3832      88 -63.3963      89 -63.4489      90 -63.4793
      91 -63.5990      92 -63.4219      93 -63.3808      94 -63.4967      95 -63.4277
      96 -64.5083      97 -64.3292      98 -64.2411      99 -64.2367     100 -64.3108
     101 -64.3611     102 -64.2165     103 -64.2353     104 -64.2422     105 -64.2109
     106 -64.5580     107 -64.2744     108 -64.2420     109 -64.2479     110 -64.2956
     111 -64.6573     112 -63.3806     113 -63.8636     114 -63.2994     115 -63.3431
     116 -63.7161     117 -63.3471     118 -63.2941     119 -63.2978     120 -63.3077
     121 -63.3308     122 -63.3756     123 -63.4161     124 -63.3501     125 -63.3082
     126 -63.4846     127 -63.4050     128 -64.3887     129 -64.1984     130 -64.1222
     131 -64.1489     132 -64.1594     133 -64.2378     134 -64.1232     135 -64.1098
     136 -64.1119     137 -64.0847     138 -64.4301     139 -64.1865     140 -64.1297
     141 -64.1177     142 -64.2086     143 -64.5625     144 -64.2940     145 -63.1036
     146 -63.1170     147 -63.0824     148 -63.1147     149 -63.4458     150 -63.0640
     151 -63.0962     152 -63.1036     153 -63.0484     154 -63.4013     155 -63.1062
     156 -63.0789     157 -63.1018     158 -63.1291     159 -64.0920     160 -64.1835
     161 -64.2618     162 -64.1777     163 -64.1750     164 -64.2215     165 -64.1470
     166 -64.1374     167 -64.1532     168 -64.2012     169 -64.1699     170 -64.1643
     171 -64.1301     172 -64.2164     173 -64.2178     174 -64.1581     175 -64.2003
     176 -63.1004     177 -63.0385     178 -64.3559     179 -63.1253     180 -63.0619
     181 -63.0777     182 -63.1194     183 -64.5842     184 -63.3964     185 -63.1059
     186 -63.0892     187 -63.0600     188 -63.1169     189 -63.3464     190 -63.0520
     191 -63.1007     192 -64.2403     193 -64.2137     194 -64.3067     195 -64.2940
     196 -64.2199     197 -64.2148     198 -64.2637     199 -64.3061     200 -64.2992
     201 -64.3766     202 -64.1938     203 -64.2022     204 -64.3705     205 -64.2800
     206 -64.1934     207 -64.2095     208 -42.6992



 E-fermi :  -1.2435     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2257007195

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8138      1.00000
      2     -23.7509      1.00000
      3     -23.7171      1.00000
      4     -23.6963      1.00000
      5     -23.5925      1.00000
      6     -23.5838      1.00000
      7     -23.5552      1.00000
      8     -23.5506      1.00000
      9     -23.4647      1.00000
     10     -23.3745      1.00000
     11     -23.3372      1.00000
     12     -23.2871      1.00000
     13     -23.2710      1.00000
     14     -23.2543      1.00000
     15     -23.2465      1.00000
     16     -23.2254      1.00000
     17     -23.0491      1.00000
     18     -23.0283      1.00000
     19     -23.0119      1.00000
     20     -22.9970      1.00000
     21     -22.9894      1.00000
     22     -22.9837      1.00000
     23     -22.9622      1.00000
     24     -22.9579      1.00000
     25     -22.9517      1.00000
     26     -22.9458      1.00000
     27     -22.9307      1.00000
     28     -22.9264      1.00000
     29     -22.7008      1.00000
     30     -22.6198      1.00000
     31     -22.5769      1.00000
     32     -22.5491      1.00000
     33     -22.4484      1.00000
     34     -22.3987      1.00000
     35     -22.3677      1.00000
     36     -22.3444      1.00000
     37     -22.3392      1.00000
     38     -22.3365      1.00000
     39     -22.3156      1.00000
     40     -22.3100      1.00000
     41     -22.2980      1.00000
     42     -22.2893      1.00000
     43     -22.2751      1.00000
     44     -22.2612      1.00000
     45     -22.1369      1.00000
     46     -21.9728      1.00000
     47     -21.9375      1.00000
     48     -21.9059      1.00000
     49     -21.8616      1.00000
     50     -21.8561      1.00000
     51     -21.8529      1.00000
     52     -21.8282      1.00000
     53     -21.8205      1.00000
     54     -21.8174      1.00000
     55     -21.8155      1.00000
     56     -21.8135      1.00000
     57     -21.8062      1.00000
     58     -21.8002      1.00000
     59     -21.7973      1.00000
     60     -21.7906      1.00000
     61     -21.7861      1.00000
     62     -21.7784      1.00000
     63     -21.7608      1.00000
     64     -21.7541      1.00000
     65     -21.7494      1.00000
     66     -21.7439      1.00000
     67     -21.7380      1.00000
     68     -21.5976      1.00000
     69     -21.5802      1.00000
     70     -21.5166      1.00000
     71     -21.4935      1.00000
     72     -21.4787      1.00000
     73     -21.4470      1.00000
     74     -21.4342      1.00000
     75     -21.4121      1.00000
     76     -21.4006      1.00000
     77     -21.3828      1.00000
     78     -21.3719      1.00000
     79     -21.3642      1.00000
     80     -21.3559      1.00000
     81     -21.3244      1.00000
     82     -21.3160      1.00000
     83     -21.2887      1.00000
     84     -21.2857      1.00000
     85     -21.2779      1.00000
     86     -21.2651      1.00000
     87     -21.2330      1.00000
     88     -21.1526      1.00000
     89     -21.1432      1.00000
     90     -21.0874      1.00000
     91     -21.0802      1.00000
     92     -21.0701      1.00000
     93     -21.0478      1.00000
     94     -21.0463      1.00000
     95     -21.0290      1.00000
     96     -21.0110      1.00000
     97     -21.0008      1.00000
     98     -20.9871      1.00000
     99     -20.9820      1.00000
    100     -20.9748      1.00000
    101     -20.9707      1.00000
    102     -20.9616      1.00000
    103     -20.9543      1.00000
    104     -20.9531      1.00000
    105     -20.9316      1.00000
    106     -20.9160      1.00000
    107     -20.9141      1.00000
    108     -20.9056      1.00000
    109     -20.8960      1.00000
    110     -20.8859      1.00000
    111     -20.8798      1.00000
    112     -20.8758      1.00000
    113     -20.8724      1.00000
    114     -20.8707      1.00000
    115     -20.8348      1.00000
    116     -20.8226      1.00000
    117     -20.7332      1.00000
    118     -20.7271      1.00000
    119     -20.6965      1.00000
    120     -20.6863      1.00000
    121     -20.6557      1.00000
    122     -20.6501      1.00000
    123     -20.5448      1.00000
    124     -20.5422      1.00000
    125     -20.5217      1.00000
    126     -20.5152      1.00000
    127     -20.4836      1.00000
    128     -20.4762      1.00000
    129     -13.5588      1.00000
    130     -13.5528      1.00000
    131     -13.5477      1.00000
    132     -13.5412      1.00000
    133     -13.5318      1.00000
    134     -13.5300      1.00000
    135     -13.5226      1.00000
    136     -13.5159      1.00000
    137     -13.5121      1.00000
    138     -13.4998      1.00000
    139     -13.4976      1.00000
    140     -13.4900      1.00000
    141     -13.4850      1.00000
    142     -13.4821      1.00000
    143     -13.4759      1.00000
    144     -13.4745      1.00000
    145     -13.4620      1.00000
    146     -13.4571      1.00000
    147     -13.4544      1.00000
    148     -13.4540      1.00000
    149     -13.4484      1.00000
    150     -13.4475      1.00000
    151     -13.4351      1.00000
    152     -13.4295      1.00000
    153     -13.4252      1.00000
    154     -13.4236      1.00000
    155     -13.4184      1.00000
    156     -13.4161      1.00000
    157     -13.4084      1.00000
    158     -13.4075      1.00000
    159     -13.3952      1.00000
    160     -13.3936      1.00000
    161     -13.3904      1.00000
    162     -13.3855      1.00000
    163     -13.3851      1.00000
    164     -13.3800      1.00000
    165     -13.3764      1.00000
    166     -13.3738      1.00000
    167     -13.3715      1.00000
    168     -13.3702      1.00000
    169     -13.3557      1.00000
    170     -13.3534      1.00000
    171     -13.3507      1.00000
    172     -13.3372      1.00000
    173     -13.3347      1.00000
    174     -13.3211      1.00000
    175     -13.3048      1.00000
    176     -13.3009      1.00000
    177     -11.5751      1.00000
    178     -11.4688      1.00000
    179     -11.3957      1.00000
    180     -11.3695      1.00000
    181     -10.9634      1.00000
    182     -10.9543      1.00000
    183     -10.8619      1.00000
    184     -10.8371      1.00000
    185     -10.8208      1.00000
    186     -10.8029      1.00000
    187     -10.7505      1.00000
    188     -10.7170      1.00000
    189     -10.6785      1.00000
    190     -10.6041      1.00000
    191     -10.5694      1.00000
    192     -10.5217      1.00000
    193     -10.2141      1.00000
    194     -10.1582      1.00000
    195     -10.1246      1.00000
    196     -10.0999      1.00000
    197     -10.0405      1.00000
    198     -10.0013      1.00000
    199      -9.9661      1.00000
    200      -9.9625      1.00000
    201      -9.9319      1.00000
    202      -9.8328      1.00000
    203      -9.8043      1.00000
    204      -9.7729      1.00000
    205      -9.5424      1.00000
    206      -9.4754      1.00000
    207      -9.3115      1.00000
    208      -9.2646      1.00000
    209      -9.0639      1.00000
    210      -9.0370      1.00000
    211      -9.0212      1.00000
    212      -8.9319      1.00000
    213      -8.8906      1.00000
    214      -8.8440      1.00000
    215      -8.8355      1.00000
    216      -8.8077      1.00000
    217      -8.8060      1.00000
    218      -8.7818      1.00000
    219      -8.7594      1.00000
    220      -8.7439      1.00000
    221      -8.6402      1.00000
    222      -8.5753      1.00000
    223      -8.4730      1.00000
    224      -8.4029      1.00000
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 Fermi energy:        -1.2434546036

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7796      1.00000
      2     -23.7475      1.00000
      3     -23.7185      1.00000
      4     -23.6909      1.00000
      5     -23.5863      1.00000
      6     -23.5821      1.00000
      7     -23.5551      1.00000
      8     -23.5464      1.00000
      9     -23.4133      1.00000
     10     -23.3827      1.00000
     11     -23.3421      1.00000
     12     -23.2842      1.00000
     13     -23.2643      1.00000
     14     -23.2502      1.00000
     15     -23.2427      1.00000
     16     -23.2215      1.00000
     17     -23.0401      1.00000
     18     -23.0211      1.00000
     19     -23.0049      1.00000
     20     -22.9992      1.00000
     21     -22.9920      1.00000
     22     -22.9793      1.00000
     23     -22.9601      1.00000
     24     -22.9536      1.00000
     25     -22.9490      1.00000
     26     -22.9422      1.00000
     27     -22.9273      1.00000
     28     -22.9217      1.00000
     29     -22.6366      1.00000
     30     -22.6145      1.00000
     31     -22.5775      1.00000
     32     -22.5438      1.00000
     33     -22.4311      1.00000
     34     -22.3824      1.00000
     35     -22.3594      1.00000
     36     -22.3415      1.00000
     37     -22.3328      1.00000
     38     -22.3324      1.00000
     39     -22.3114      1.00000
     40     -22.3084      1.00000
     41     -22.2999      1.00000
     42     -22.2873      1.00000
     43     -22.2746      1.00000
     44     -22.2526      1.00000
     45     -21.9641      1.00000
     46     -21.9446      1.00000
     47     -21.9121      1.00000
     48     -21.8626      1.00000
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    639       9.8712      0.00000
    640       9.8967      0.00000
    641       9.9324      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9825      0.00000
    645       9.9938      0.00000
    646      10.0655      0.00000
    647      10.0949      0.00000
    648      10.1044      0.00000
    649      10.1297      0.00000
    650      10.1334      0.00000
    651      10.1831      0.00000
    652      10.2009      0.00000
    653      10.2169      0.00000
    654      10.2398      0.00000
    655      10.2635      0.00000
    656      10.2666      0.00000
    657      10.3187      0.00000
    658      10.3237      0.00000
    659      10.3312      0.00000
    660      10.3381      0.00000
    661      10.3634      0.00000
    662      10.3656      0.00000
    663      10.3879      0.00000
    664      10.3982      0.00000
    665      10.4222      0.00000
    666      10.4327      0.00000
    667      10.5056      0.00000
    668      10.5240      0.00000
    669      10.5403      0.00000
    670      10.5601      0.00000
    671      10.5648      0.00000
    672      10.5703      0.00000
    673      10.5767      0.00000
    674      10.5990      0.00000
    675      10.6140      0.00000
    676      10.6179      0.00000
    677      10.6561      0.00000
    678      10.6765      0.00000
    679      10.6880      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7193      0.00000
    683      10.7567      0.00000
    684      10.7689      0.00000
    685      10.8143      0.00000
    686      10.8720      0.00000
    687      10.8950      0.00000
    688      10.8957      0.00000
    689      10.9188      0.00000
    690      10.9430      0.00000
    691      10.9476      0.00000
    692      10.9635      0.00000
    693      10.9706      0.00000
    694      11.0066      0.00000
    695      11.0178      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0524      0.00000
    699      11.1301      0.00000
    700      11.1789      0.00000
    701      11.1824      0.00000
    702      11.1995      0.00000
    703      11.2148      0.00000
    704      11.2257      0.00000
    705      11.2399      0.00000
    706      11.2738      0.00000
    707      11.2761      0.00000
    708      11.3137      0.00000
    709      11.3517      0.00000
    710      11.3832      0.00000
    711      11.4064      0.00000
    712      11.4177      0.00000
    713      11.4293      0.00000
    714      11.4301      0.00000
    715      11.4743      0.00000
    716      11.4880      0.00000
    717      11.5117      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5405      0.00000
    721      11.5537      0.00000
    722      11.6018      0.00000
    723      11.6074      0.00000
    724      11.6355      0.00000
    725      11.6525      0.00000
    726      11.6584      0.00000
    727      11.6788      0.00000
    728      11.6945      0.00000
    729      11.7548      0.00000
    730      11.7574      0.00000
    731      11.8077      0.00000
    732      11.8199      0.00000
    733      11.8443      0.00000
    734      11.8565      0.00000
    735      11.8598      0.00000
    736      11.8617      0.00000
    737      11.8712      0.00000
    738      11.8776      0.00000
    739      11.9177      0.00000
    740      11.9319      0.00000
    741      11.9421      0.00000
    742      11.9576      0.00000
    743      11.9662      0.00000
    744      11.9728      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0214      0.00000
    748      12.0272      0.00000
    749      12.0374      0.00000
    750      12.0428      0.00000
    751      12.0627      0.00000
    752      12.0835      0.00000
    753      12.0935      0.00000
    754      12.0980      0.00000
    755      12.1295      0.00000
    756      12.1396      0.00000
    757      12.1570      0.00000
    758      12.1631      0.00000
    759      12.1735      0.00000
    760      12.2096      0.00000
    761      12.2211      0.00000
    762      12.2246      0.00000
    763      12.2355      0.00000
    764      12.2406      0.00000
    765      12.2665      0.00000
    766      12.2747      0.00000
    767      12.3004      0.00000
    768      12.3531      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.757   0.052  -0.147  -0.770  -0.058   0.135  -0.032   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.581  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.037   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.022   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.032  -0.071   0.043   0.037   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.022   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.890
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.032
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.235   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.1403: real time    156.0981
    FORNL :  cpu time      0.7205: real time      0.7239
    STRESS:  cpu time      2.1000: real time      2.1100
    FORCOR:  cpu time      0.2118: real time      0.2129
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.02526-13342.54627-14525.64989   331.56423  -222.63436   895.38799
  Hartree  8697.43661  9744.71680  8671.55603   208.03155  -170.04405   710.99154
  E(xc)   -3261.09815 -3257.02352 -3259.96119    -0.99733    -0.05654     0.28576
  Local  -10022.80208-12222.22926 -9965.71664  -534.86063   397.28603 -1602.73578
  n-local  -530.34527  -581.88886  -550.31810    13.05833     0.03830    -3.27958
  augment   651.96067   657.59442   653.55217    -3.81962     0.21650    -0.83797
  Kinetic 19621.64148 19629.99391 19621.10895   -10.55397     7.45908    -1.52050
  Fock    -3082.95552 -3078.52776 -3082.25741     0.35098    -1.31749     0.93669
  -------------------------------------------------------------------------------------
  Total     -48.96712   -52.69014   -40.46569     2.77354    10.94747    -0.77183
  in kB     -25.88602   -27.85415   -21.39181     1.46621     5.78728    -0.40802
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.908E+01 0.307E+02   -.389E+01 0.940E+01 -.301E+02   0.282E+00 -.224E+00 -.431E+00
   0.202E+01 -.589E+01 0.206E+02   -.238E+01 0.563E+01 -.201E+02   0.261E+00 0.186E+00 -.372E+00
   0.115E+01 0.700E+01 0.276E+02   -.110E+01 -.778E+01 -.273E+02   -.320E-01 0.576E+00 -.279E+00
   -.399E+01 -.114E+02 0.313E+02   0.352E+01 0.110E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.704E+01 0.317E+02   -.441E+01 0.681E+01 -.311E+02   0.207E+00 0.166E+00 -.455E+00
   0.561E+01 0.414E+01 0.233E+02   -.591E+01 -.409E+01 -.228E+02   0.221E+00 -.338E-01 -.389E+00
   0.809E+00 -.606E+01 0.290E+02   -.131E+01 0.567E+01 -.284E+02   0.362E+00 0.286E+00 -.391E+00
   0.192E+02 -.175E+02 0.267E+02   -.190E+02 0.167E+02 -.262E+02   -.109E+00 0.582E+00 -.347E+00
   0.205E+00 0.174E+01 -.186E+02   0.361E-01 -.142E+01 0.183E+02   -.179E+00 -.235E+00 0.255E+00
   -.107E+01 0.897E+01 -.273E+02   0.133E+01 -.865E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.277E+01 0.654E+01 -.287E+02   0.307E+01 -.650E+01 0.280E+02   -.220E+00 -.347E-01 0.509E+00
   -.369E+01 0.451E+01 -.258E+02   0.401E+01 -.426E+01 0.252E+02   -.234E+00 -.183E+00 0.409E+00
   -.667E+01 0.277E+01 -.223E+02   0.705E+01 -.242E+01 0.219E+02   -.278E+00 -.261E+00 0.346E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.474E+02   -.166E+00 -.328E+00 0.269E+00
   -.423E+01 0.727E+01 -.265E+02   0.458E+01 -.702E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.269E+01 -.128E+02 -.334E+02   0.308E+01 0.125E+02 0.327E+02   -.293E+00 0.229E+00 0.517E+00
   -.135E+02 -.494E+01 -.565E+01   0.126E+02 0.458E+01 0.480E+01   0.871E+00 0.393E+00 0.889E+00
   -.111E+02 -.793E+01 -.701E+01   0.104E+02 0.724E+01 0.617E+01   0.773E+00 0.752E+00 0.881E+00
   -.123E+02 -.714E+01 -.602E+01   0.115E+02 0.640E+01 0.524E+01   0.798E+00 0.798E+00 0.807E+00
   -.113E+02 -.740E+01 -.456E+01   0.108E+02 0.678E+01 0.388E+01   0.545E+00 0.674E+00 0.702E+00
   -.119E+02 -.570E+01 -.622E+01   0.118E+02 0.614E+01 0.594E+01   0.385E-01 -.439E+00 0.282E+00
   -.123E+02 -.617E+01 -.521E+01   0.115E+02 0.554E+01 0.442E+01   0.792E+00 0.690E+00 0.828E+00
   -.113E+02 -.679E+01 -.578E+01   0.105E+02 0.615E+01 0.508E+01   0.806E+00 0.696E+00 0.728E+00
   0.128E+02 0.822E+01 0.652E+01   -.120E+02 -.756E+01 -.571E+01   -.795E+00 -.721E+00 -.844E+00
   0.127E+02 0.549E+01 0.558E+01   -.120E+02 -.488E+01 -.481E+01   -.801E+00 -.673E+00 -.801E+00
   0.147E+02 0.727E+01 0.902E+01   -.141E+02 -.657E+01 -.868E+01   -.558E+00 -.767E+00 -.354E+00
   0.130E+02 0.867E+01 0.574E+01   -.123E+02 -.799E+01 -.486E+01   -.779E+00 -.737E+00 -.908E+00
   0.115E+02 0.699E+01 0.505E+01   -.107E+02 -.630E+01 -.430E+01   -.848E+00 -.748E+00 -.772E+00
   0.968E+01 0.246E+01 0.281E+01   -.891E+01 -.184E+01 -.199E+01   -.814E+00 -.679E+00 -.860E+00
   0.116E+02 0.686E+01 0.720E+01   -.108E+02 -.620E+01 -.638E+01   -.885E+00 -.724E+00 -.854E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.860E-01
   -.188E+02 -.126E+02 -.173E+02   0.210E+02 0.130E+02 0.168E+02   -.214E+01 -.417E+00 0.481E+00
   -.156E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.559E+00 0.636E+00
   -.226E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.116E+02   -.236E+01 0.136E+00 0.720E+00
   -.191E+02 -.592E+01 -.225E+02   0.210E+02 0.592E+01 0.220E+02   -.186E+01 0.389E-02 0.446E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.491E+00 0.702E+00
   -.192E+02 -.141E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.386E+00 0.433E+00
   -.168E+02 -.120E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.261E+00 0.404E+00
   -.185E+02 -.104E+02 -.193E+02   0.209E+02 0.106E+02 0.187E+02   -.228E+01 -.144E+00 0.608E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.622E-02 -.598E+00
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   0.107E+03 -.431E+02 0.608E+01   -.128E+03 0.494E+02 -.962E+01   0.163E+02 -.517E+01 0.285E+01
   0.105E+03 -.445E+02 0.941E+01   -.125E+03 0.512E+02 -.129E+02   0.163E+02 -.547E+01 0.283E+01
   0.105E+03 -.391E+02 0.107E+01   -.125E+03 0.465E+02 -.432E+01   0.161E+02 -.599E+01 0.262E+01
   0.106E+03 -.412E+02 0.599E+01   -.127E+03 0.478E+02 -.933E+01   0.163E+02 -.534E+01 0.269E+01
   0.104E+03 -.464E+02 0.438E+01   -.124E+03 0.530E+02 -.794E+01   0.161E+02 -.534E+01 0.287E+01
   -.682E+02 -.564E+02 0.744E+02   0.823E+02 0.626E+02 -.881E+02   -.114E+02 -.501E+01 0.111E+02
   -.722E+02 -.474E+02 0.731E+02   0.860E+02 0.538E+02 -.865E+02   -.112E+02 -.517E+01 0.109E+02
   -.729E+02 -.358E+02 0.721E+02   0.869E+02 0.431E+02 -.859E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.777E+02   0.872E+02 0.555E+02 -.911E+02   -.109E+02 -.569E+01 0.109E+02
   -.762E+02 -.523E+02 0.739E+02   0.899E+02 0.587E+02 -.870E+02   -.111E+02 -.518E+01 0.106E+02
   -.759E+02 -.452E+02 0.741E+02   0.899E+02 0.516E+02 -.878E+02   -.113E+02 -.522E+01 0.111E+02
   -.733E+02 -.447E+02 0.716E+02   0.871E+02 0.514E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.514E+02 0.779E+02   0.881E+02 0.588E+02 -.913E+02   -.114E+02 -.592E+01 0.108E+02
   0.783E+02 0.456E+02 -.725E+02   -.925E+02 -.522E+02 0.861E+02   0.115E+02 0.540E+01 -.110E+02
   0.885E+02 0.488E+02 -.767E+02   -.102E+03 -.557E+02 0.888E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.731E+02   -.875E+02 -.577E+02 0.866E+02   0.113E+02 0.539E+01 -.109E+02
   0.728E+02 0.490E+02 -.741E+02   -.866E+02 -.559E+02 0.874E+02   0.112E+02 0.553E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.531E+02 0.886E+02   0.110E+02 0.564E+01 -.110E+02
   0.621E+02 0.456E+02 -.807E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.731E+02 0.477E+02 -.745E+02   -.869E+02 -.541E+02 0.880E+02   0.112E+02 0.518E+01 -.109E+02
   0.744E+02 0.454E+02 -.773E+02   -.882E+02 -.519E+02 0.909E+02   0.112E+02 0.532E+01 -.110E+02
   -.308E+02 -.203E+02 -.154E+02   0.311E+02 0.197E+02 0.161E+02   -.111E+00 0.690E+00 -.328E+00
 -----------------------------------------------------------------------------------------------
   0.107E+00 -.192E+01 0.142E+01   0.160E-12 -.451E-12 0.119E-11   0.375E+00 0.117E+01 -.984E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60232      2.73023      4.97299         0.002154      0.010052     -0.007091
      1.60791     -1.00089     11.88578        -0.002020     -0.001024      0.001970
      1.86279     10.11015      4.95474         0.009362     -0.003561      0.001015
     -0.22948      6.48234     11.87427        -0.008841     -0.004467      0.000391
     10.92784      2.64910      4.99013         0.001206      0.000019      0.000686
      8.95228     -0.95970     11.84938         0.002821      0.007240     -0.004445
      9.09672     10.12639      4.99149        -0.006564     -0.003804      0.001507
      7.21114      6.45977     11.84242         0.011731     -0.004817      0.002267
     -0.06775      1.22619      1.92271        -0.002565     -0.003518      0.004718
     -2.03749     -2.43354      8.79695         0.000520      0.000755     -0.000124
     -1.86913      8.70431      1.87769         0.000473     -0.001901      0.001542
     -3.84690      5.08520      8.77575         0.002072     -0.000096     -0.003208
      7.27413      1.22775      1.92039         0.002021      0.000049      0.001332
      5.29644     -2.40702      8.82172         0.000852      0.000357      0.003070
      5.47019      8.73342      1.89077         0.000681     -0.000308     -0.001432
      3.48380      5.01808      8.76813         0.001670     -0.008100      0.003288
      1.85065     -5.25445     12.34446        -0.002921     -0.001276      0.004500
      2.03427      5.95055      5.47036        -0.000281      0.000390     -0.000058
      0.05593      2.29420     12.33818        -0.000164     -0.000244     -0.001255
     11.18741     -1.59393      5.45732         0.000680      0.000750     -0.001523
      9.20382     -5.19821     12.34796        -0.000394      0.001385     -0.000205
      9.36314      5.93596      5.46125         0.000883      0.001295      0.000193
      7.38005      2.28287     12.34167        -0.000177      0.000371     -0.000641
     -0.29705      5.45024      1.41640         0.000045     -0.002134     -0.000511
     -2.27888      1.81211      8.29937         0.001155     -0.001135      0.000707
     -2.12741     12.95647      1.38621        -0.002457     -0.002238     -0.001097
     -4.09188      9.30151      8.30041        -0.000679      0.000702      0.000547
      7.02101      5.44428      1.42774         0.000654     -0.000440     -0.000038
      5.04388      1.78335      8.30114         0.001563     -0.001983     -0.002293
      5.22457     12.96474      1.41857        -0.001632      0.000030     -0.000600
      3.24025      9.36257      8.26815         0.001330      0.002955      0.001654
      3.82958      5.39976      1.17295        -0.001922     -0.003324      0.000860
      1.84225      1.76370      8.06123         0.001678      0.000043     -0.003355
      2.02907     12.89941      1.17089        -0.001841     -0.000861      0.000728
      0.03154      9.28795      8.04170         0.002417      0.000940      0.004925
     11.15982      5.39707      1.16902         0.001360      0.001011     -0.000742
      9.18628      1.74835      8.06197         0.001736      0.001412     -0.001587
      9.34416     12.91602      1.16183        -0.001515      0.001408     -0.002253
      7.36819      9.24459      8.05971        -0.000701      0.000962      0.000235
     -0.28743     -1.50744      5.71771         0.000389      0.000648     -0.001073
     -2.26879     -5.17042     12.56653        -0.000533     -0.001018      0.002219
     -2.09411      5.99093      5.70356         0.002132      0.003275     -0.001810
     -4.07465      2.33639     12.58279         0.000141     -0.002470     -0.000366
      7.11639     -1.53030      5.71527         0.001864      0.000992      0.000424
      5.03046     -5.17044     12.60387        -0.000927     -0.000038      0.001149
      5.22877      5.98496      5.71247         0.003605      0.001862     -0.002425
      3.24873      2.34035     12.58117        -0.000242      0.000754     -0.003178
      3.77023      2.42816      1.05879        -0.005617     -0.003940      0.005009
      1.74525     -1.22393      8.02993        -0.001444     -0.002512      0.000022
      1.97527      9.92468      1.07297        -0.000679     -0.001243     -0.001246
     -0.01649      6.29908      7.95653         0.005410      0.003046      0.003185
     11.09633      2.40133      1.08237        -0.000109      0.000776      0.000838
      9.17159     -1.22989      7.96650         0.001813      0.003338      0.000705
      9.30242      9.92716      1.07379        -0.001894     -0.000377     -0.001362
      7.31478      6.26838      7.95569        -0.000628      0.001272     -0.000773
     -0.23097      1.47024      5.80870         0.003739      0.001173     -0.001757
     -2.22306     -2.18945     12.67816        -0.000983     -0.001736      0.000345
     -2.04847      8.96942      5.80580         0.001734      0.004070      0.002669
     -4.02380      5.31340     12.67714         0.000157     -0.002414     -0.001525
      7.09126      1.45131      5.81466         0.002742     -0.000094     -0.001473
      5.09887     -2.19299     12.69114         0.000774      0.000018     -0.000520
      5.29470      8.96886      5.79824         0.000327     -0.000652      0.000159
      3.29078      5.31743     12.68192        -0.000444      0.002809     -0.003342
      3.61931     -0.19679      2.67252        -0.003862     -0.003613      0.002974
      1.63098     -3.85311      9.63778        -0.002035      0.000995      0.006338
      1.83286      7.31777      2.74320         0.000427     -0.001260     -0.000202
     -0.15102      3.69217      9.62324         0.001931     -0.000502     -0.000631
     10.95633     -0.20587      2.74578        -0.001573      0.000886     -0.001898
      8.98397     -3.84054      9.60565         0.001037      0.003170     -0.000746
      9.15718      7.31536      2.74296         0.004652     -0.001321     -0.000382
      7.17434      3.65749      9.62455         0.001255     -0.000526     -0.001567
     -0.09179      4.07516      4.13617        -0.000641      0.000355     -0.001062
     -2.07513      0.42268     11.01241         0.001168      0.000648      0.000151
     -1.95465     11.56664      4.10609         0.000233      0.000979     -0.001578
     -3.87952      7.92409     11.01232        -0.001230     -0.000968     -0.000196
      7.22733      4.06275      4.14463        -0.001020      0.000176     -0.000552
      5.24725      0.41395     11.02047        -0.003736      0.000337     -0.003414
      5.48063     11.57352      4.12512        -0.002671     -0.000422     -0.000800
      3.40069      7.93258     11.02963        -0.001674      0.002009      0.002221
     -1.79942     -1.97684      5.84086         0.000653      0.000038     -0.003074
     -3.79778     -5.62007     12.70019        -0.001104      0.000498     -0.000587
     -3.61917      5.54747      5.84148         0.001257      0.002711     -0.001027
     -5.60165      1.89610     12.71912        -0.001387     -0.000864     -0.001005
      5.59913     -2.02161      5.87517         0.001259      0.003149      0.003056
      3.51637     -5.63693     12.73545        -0.002012      0.001984      0.004073
      3.70009      5.54745      5.85351        -0.001332     -0.000971     -0.001337
      1.72295      1.90017     12.71900         0.000555     -0.000180     -0.001526
      5.35584      5.83898      1.03799        -0.000644     -0.001849      0.001563
      3.37584      2.17816      7.92421         0.000715     -0.001869     -0.000921
      3.55242     13.34693      1.04577        -0.002859     -0.000041      0.001354
      1.56770      9.71030      7.91388        -0.001212      0.003444      0.004850
     12.68554      5.84073      1.03294         0.001682      0.001308     -0.000169
     10.70585      2.20755      7.91211         0.002328      0.001355     -0.000436
     10.86759     13.36587      1.00868        -0.000915      0.000767     -0.004280
      8.89145      9.69134      7.92522        -0.000230     -0.000252     -0.001313
      3.88566      1.36529      2.28881        -0.004237     -0.001586      0.003243
      1.83467     -2.26304      9.26525        -0.002940     -0.001419      0.000090
      2.10071      8.88247      2.31235         0.001114     -0.001651     -0.002056
      0.10278      5.26410      9.20414         0.000042     -0.000231     -0.001439
     11.22373      1.36202      2.31943         0.000010      0.001240     -0.000092
      9.28456     -2.28229      9.20157         0.004394      0.001884      0.001649
      9.41981      8.88239      2.31237        -0.000732      0.000239     -0.001516
      7.44069      5.22151      9.19136         0.000754     -0.000156      0.000331
     -0.34814      2.50824      4.56580        -0.002370      0.001432      0.002057
     -2.34061     -1.14355     11.44189         0.001158     -0.002720     -0.000091
     -2.18699     10.01727      4.56106         0.002232      0.002010      0.001641
     -4.15964      6.36327     11.44631        -0.000142     -0.001859     -0.001089
      6.96599      2.49612      4.57740         0.001155     -0.000223     -0.001099
      4.97372     -1.14995     11.45297         0.000758      0.001802      0.000169
      5.18761     10.01414      4.55978        -0.000248      0.000659     -0.000846
      3.17802      6.37502     11.43765        -0.004086     -0.000226      0.001028
      5.03297      2.33089      0.11014        -0.001371     -0.005771      0.003160
      3.05173     -1.34234      7.11649        -0.002080     -0.005299      0.000479
      3.23461      9.86138      0.11100        -0.001426      0.000495     -0.002035
      1.25179      6.22375      7.00367         0.000041     -0.001391     -0.000593
     12.34593      2.28666      0.09972         0.000875      0.000956     -0.000169
     10.41942     -1.32654      6.99577         0.003386      0.002687     -0.000689
     10.56433      9.84530      0.11568         0.001452      0.001242     -0.001020
      8.56992      6.20028      6.98954         0.000933     -0.000187     -0.000775
     -1.48879      1.54671      6.76960        -0.001404     -0.000470      0.002539
     -3.48426     -2.12087     13.63986        -0.001619     -0.003861     -0.002826
     -3.30495      9.05019      6.76649         0.001132      0.003488      0.000469
     -5.28904      5.38416     13.63293        -0.001801     -0.001730     -0.000804
      5.82161      1.51009      6.76584         0.002201     -0.002088     -0.001152
      3.84571     -2.12402     13.65872         0.000116      0.001967      0.000652
      4.02634      9.06416      6.75309         0.002031      0.000232     -0.000464
      2.02918      5.41389     13.63368        -0.000893      0.000560      0.000379
      4.85417     -1.08526      2.12042        -0.004095     -0.002087      0.001110
      2.87758     -4.67444      8.97459        -0.002097     -0.001217      0.006254
      3.05911      6.44398      2.12228        -0.000800     -0.002778      0.001100
      1.08729      2.83878      8.98870         0.001240     -0.001915      0.000752
     12.18322     -1.07370      2.11510         0.000739      0.000110     -0.000028
     10.19317     -4.74684      9.00858         0.002249      0.000845     -0.000890
     10.38414      6.43910      2.11782        -0.000843      0.001132     -0.000305
      8.40509      2.78215      9.01433         0.002817      0.002928      0.000307
     -1.32254      4.94423      4.75619         0.000060      0.002971     -0.001871
     -3.30736      1.28771     11.63605        -0.001512     -0.002831      0.001214
     -3.09697     12.49098      4.77121         0.001526      0.001661     -0.000889
     -5.10218      8.81257     11.62683         0.000704     -0.002117      0.002967
      5.99418      4.92998      4.76877        -0.000145     -0.000577     -0.000998
      4.02188      1.29583     11.63345         0.000466      0.001603     -0.004658
      4.27888     12.47467      4.75568        -0.002821     -0.001898      0.000217
      2.20665      8.81298     11.65276        -0.001463     -0.001248      0.002142
      3.68659     -0.20748      4.29735        -0.004285     -0.002642      0.002124
      1.73409     -3.92551     11.22962        -0.005832      0.000403      0.005410
      1.91939      7.27931      4.34299        -0.001607      0.000964     -0.000037
     -0.06098      3.63295     11.22089         0.000188     -0.000253     -0.000709
     11.04426     -0.25926      4.34211        -0.000549      0.000449     -0.000039
      9.03392     -3.90770     11.20754        -0.000902      0.000959     -0.000592
      9.24550      7.27060      4.34109         0.001191      0.000259      0.000101
      7.25123      3.61904     11.22394         0.000601      0.000067     -0.001433
     -0.17417      4.11559      2.53679        -0.000117     -0.000263     -0.000037
     -2.15717      0.47407      9.41450        -0.000777      0.000108      0.001262
     -2.02436     11.62907      2.51789        -0.005513     -0.002606     -0.002276
     -3.95973      7.96532      9.41493        -0.000750     -0.000294     -0.000465
      7.13644      4.10743      2.54637         0.001668      0.000287      0.000180
      5.16628      0.45063      9.42098         0.001776     -0.001083     -0.000845
      5.37903     11.62591      2.52895        -0.002192      0.000082      0.001404
      3.40087      8.03758      9.43154         0.001872      0.005036      0.002590
      3.66888      3.88916      1.75841        -0.001313     -0.002028      0.003356
      1.65405      0.26376      8.66821         0.000727     -0.001721     -0.002542
      1.85941     11.39748      1.76268        -0.000619     -0.000515     -0.000903
     -0.13173      7.78111      8.62792         0.000881      0.000444     -0.000545
     11.01605      3.88031      1.74375         0.002596      0.001356      0.000400
      9.06130      0.23789      8.65249         0.001904      0.002272     -0.000811
      9.19786     11.40753      1.74470        -0.001609      0.000521     -0.001222
      7.20192      7.73889      8.64817        -0.000487     -0.000069     -0.000872
     -0.12202     -0.00572      5.12663        -0.000363      0.000792      0.002410
     -2.12062     -3.66152     11.98521         0.002190     -0.001587     -0.000040
     -1.93299      7.50259      5.11956         0.001381      0.002482      0.001260
     -3.90815      3.84368     11.99546         0.000264     -0.002299     -0.000769
      7.20775     -0.02182      5.12530         0.004137     -0.000040     -0.001188
      5.20093     -3.67159     12.00927        -0.001082      0.000811      0.000695
      5.38835      7.49289      5.12576        -0.001319     -0.001234      0.001074
      3.40252      3.85264     11.99284        -0.000708      0.000092     -0.003986
      1.31271      4.54404      4.73233         0.000593      0.001324     -0.001064
     -0.66942      0.88820     11.60535         0.000902      0.000025      0.000678
     -0.49565     11.99649      4.67655         0.001729      0.001018     -0.006859
     -2.47068      8.37401     11.61119        -0.000855     -0.000678     -0.000571
      8.63584      4.52904      4.72928         0.001529      0.001558      0.001260
      6.65731      0.87419     11.60773         0.000831      0.000856     -0.000158
      6.89267     12.02118      4.71662        -0.000746      0.001089      0.001170
      4.83873      8.41242     11.59476        -0.001019      0.000708      0.003375
      2.20971     -0.67689      2.12402        -0.003735     -0.003635     -0.000052
      0.23416     -4.33207      9.03866        -0.003968     -0.000267      0.004071
      0.42409      6.85533      2.15502         0.001252     -0.001963     -0.002770
     -1.55425      3.21956      9.03237        -0.000897     -0.001336     -0.001917
      9.54757     -0.66294      2.15227         0.000944     -0.000430     -0.000941
      7.56822     -4.27993      9.01089         0.003138      0.005890     -0.003636
      7.74729      6.85082      2.15945        -0.001001      0.000767      0.000183
      5.76828      3.19239      9.02976         0.003368     -0.001687     -0.002148
      1.17144      1.77009      6.57704         0.000164      0.002054     -0.000484
     -0.82466     -1.88815     13.45233        -0.001735     -0.001466      0.003070
     -0.64690      9.31131      6.55877        -0.000385      0.004247      0.002728
     -2.62997      5.63228     13.45439        -0.001734     -0.001777     -0.000191
      8.48602      1.75714      6.59008         0.002248      0.002702     -0.000687
      6.50485     -1.89004     13.44963        -0.000283      0.000764     -0.000161
      6.68497      9.27214      6.58161         0.000939      0.000834      0.000170
      4.68645      5.64918     13.44182        -0.002964      0.000131     -0.001833
      2.37243      2.11305      0.29232        -0.002818     -0.000118      0.004077
      0.39007     -1.53442      7.19752         0.000156     -0.000752     -0.000603
      0.57543      9.61651      0.30545        -0.001381     -0.002275     -0.000206
     -1.40756      5.97737      7.18109        -0.000450      0.000753     -0.002275
      9.69762      2.09439      0.31426        -0.000904      0.002172      0.001361
      7.77689     -1.54044      7.19672         0.003018      0.002291      0.000184
      7.90320      9.62629      0.30057         0.002334      0.001096     -0.003230
      5.91128      5.96267      7.19165         0.000253     -0.000908      0.000745
      3.85306     -1.58107      5.49207         0.000938     -0.002948      0.000776
 -----------------------------------------------------------------------------------
    total drift:                               -0.014910     -0.068415     -0.011912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19367327 eV

  energy  without entropy=    -2095.16546379  energy(sigma->0) =    -2095.17956853

 d Force = 0.7397690E-04[ 0.692E-04, 0.788E-04]  d Energy = 0.7358405E-04 0.393E-06
 d Force =-0.2834116E-01[-0.284E-01,-0.283E-01]  d Ewald  =-0.2834195E-01 0.788E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9358: real time      2.9483


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1289
 eigenvalue spectrum of G is  3.1157  0.1880  0.0831


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0720
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7380: real time      0.7416
    POTLOK:  cpu time      2.9365: real time      2.9495
    EDDIAG:  cpu time     83.2137: real time     83.6772
    CHARGE:  cpu time      0.2561: real time      0.2573
 writing wavefunctions
     LOOP+:  cpu time   1584.7070: real time   1600.6990


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2427
    SETDIJ:  cpu time      2.6956: real time      2.7069
    TRIAL :  cpu time     85.3738: real time     85.8878
    CORREC:  cpu time     86.8189: real time     87.2995
    CHARGE:  cpu time      0.2588: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.4038: real time    176.4122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1186112E-02  (-0.1028124E-02)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858291 magnetization       3.5726607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71418735
  -exchange      EXHF   =      4799.99022636
  -V(xc)+E(xc)   XCENC  =      1967.01470502
  PAW double counting   =    318910.85129867  -318033.34048018
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19597264
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19248672 eV

  energy without entropy =    -2095.16427724  energy(sigma->0) =    -2095.17838198
  exchange ACFDT corr.  =        -0.62442711  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2455
    SETDIJ:  cpu time      2.6925: real time      2.7031
    TRIAL :  cpu time     85.7923: real time     86.2439
    CORREC:  cpu time     86.4460: real time     86.9518
    CHARGE:  cpu time      0.2648: real time      0.2662
    --------------------------------------------
      LOOP:  cpu time    175.4407: real time    176.4236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032812E-02  (-0.1976775E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858686 magnetization       3.5726660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71307218
  -exchange      EXHF   =      4799.98942852
  -V(xc)+E(xc)   XCENC  =      1967.01435394
  PAW double counting   =    318909.71322256  -318032.20223631
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19713945
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19351953 eV

  energy without entropy =    -2095.16531005  energy(sigma->0) =    -2095.17941479
  exchange ACFDT corr.  =        -0.62446850  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2456
    SETDIJ:  cpu time      2.6917: real time      2.7024
    TRIAL :  cpu time     85.4749: real time     85.9194
    CORREC:  cpu time     86.7400: real time     87.1957
    CHARGE:  cpu time      0.2622: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    175.4250: real time    176.3409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1977750E-03  (-0.3214450E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858832 magnetization       3.5726615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71938335
  -exchange      EXHF   =      4799.99001962
  -V(xc)+E(xc)   XCENC  =      1967.01462317
  PAW double counting   =    318910.63730996  -318033.12656091
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19164920
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19371731 eV

  energy without entropy =    -2095.16550783  energy(sigma->0) =    -2095.17961257
  exchange ACFDT corr.  =        -0.62446155  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2443
    SETDIJ:  cpu time      2.6944: real time      2.7047
    TRIAL :  cpu time     85.8090: real time     86.2455
    CORREC:  cpu time     86.6687: real time     87.1142
    CHARGE:  cpu time      0.2601: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    175.6873: real time    176.5835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3207032E-04  (-0.7658684E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858781 magnetization       3.5726601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71840158
  -exchange      EXHF   =      4799.99007500
  -V(xc)+E(xc)   XCENC  =      1967.01464334
  PAW double counting   =    318910.86047668  -318033.34969213
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19277409
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19374938 eV

  energy without entropy =    -2095.16553990  energy(sigma->0) =    -2095.17964464
  exchange ACFDT corr.  =        -0.62445328  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6900: real time      2.7006
    TRIAL :  cpu time     85.5839: real time     86.0296
    CORREC:  cpu time     87.3336: real time     87.7911
    CHARGE:  cpu time      0.2601: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    176.1127: real time    177.0311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7626150E-05  (-0.2043680E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858785 magnetization       3.5726605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71934490
  -exchange      EXHF   =      4799.99012332
  -V(xc)+E(xc)   XCENC  =      1967.01466324
  PAW double counting   =    318910.64113839  -318033.13033323
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19192722
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19375700 eV

  energy without entropy =    -2095.16554752  energy(sigma->0) =    -2095.17965226
  exchange ACFDT corr.  =        -0.62445407  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2447
    SETDIJ:  cpu time      2.6961: real time      2.7065
    TRIAL :  cpu time     85.4666: real time     85.9143
    CORREC:  cpu time    124.1247: real time    125.0529
    CHARGE:  cpu time      3.7758: real time      3.7961
    --------------------------------------------
      LOOP:  cpu time    216.3076: real time    217.7269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015229E-05  (-0.7013458E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858808 magnetization       3.5726610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71912297
  -exchange      EXHF   =      4799.99009197
  -V(xc)+E(xc)   XCENC  =      1967.01464779
  PAW double counting   =    318910.42580934  -318032.91502370
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19208484
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19375902 eV

  energy without entropy =    -2095.16554954  energy(sigma->0) =    -2095.17965428
  exchange ACFDT corr.  =        -0.62445556  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2604: real time      0.2621
    SETDIJ:  cpu time      2.6850: real time      2.6983
    TRIAL :  cpu time     92.2664: real time     92.8500
    CORREC:  cpu time     99.1790: real time     99.8227
    EDDIAG:  cpu time     82.7666: real time     83.3026
    CHARGE:  cpu time      0.2558: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time    277.4808: real time    279.2637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6888495E-06  (-0.2799554E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858809 magnetization       3.5726606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54758622
  -Hartree energ DENC   =    -27113.71911710
  -exchange      EXHF   =      4799.99012091
  -V(xc)+E(xc)   XCENC  =      1967.01464832
  PAW double counting   =    318910.30890442  -318032.79813552
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19207786
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19375971 eV

  energy without entropy =    -2095.16555023  energy(sigma->0) =    -2095.17965497
  exchange ACFDT corr.  =        -0.62445591  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9471


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0991       3  -5.2820       4  -5.1666       5  -5.1302
       6  -5.1742       7  -5.1358       8  -5.2680       9  -5.2533      10  -5.1523
      11  -5.1702      12  -5.0964      13  -5.1926      14  -5.2078      15  -5.1157
      16  -5.2708      17 -70.7248      18 -70.7504      19 -70.6999      20 -70.7310
      21 -71.1981      22 -70.6957      23 -70.7072      24 -70.7330      25 -70.6938
      26 -70.8871      27 -70.7349      28 -70.7028      29 -70.7412      30 -70.7824
      31 -71.0754      32 -81.9819      33 -82.0307      34 -82.0861      35 -82.0962
      36 -82.0053      37 -81.9678      38 -82.0270      39 -82.0197      40 -82.0962
      41 -82.0780      42 -81.9725      43 -81.9524      44 -82.0675      45 -82.1523
      46 -81.9925      47 -81.9823      48 -82.0566      49 -82.1337      50 -81.9679
      51 -81.9910      52 -82.1387      53 -81.9942      54 -81.9558      55 -81.9622
      56 -81.9813      57 -81.9795      58 -82.0870      59 -82.0165      60 -82.0018
      61 -81.9872      62 -82.0460      63 -82.1243      64 -82.0188      65 -81.6578
      66 -81.6300      67 -81.6221      68 -81.6591      69 -81.8189      70 -81.6090
      71 -81.6227      72 -81.6286      73 -81.5798      74 -82.0566      75 -81.6575
      76 -81.6194      77 -81.6253      78 -81.6653      79 -82.2772      80 -63.4559
      81 -63.6217      82 -63.3783      83 -63.3928      84 -63.8162      85 -63.5164
      86 -63.4356      87 -63.3835      88 -63.3963      89 -63.4493      90 -63.4797
      91 -63.5998      92 -63.4219      93 -63.3807      94 -63.4962      95 -63.4271
      96 -64.5086      97 -64.3291      98 -64.2413      99 -64.2369     100 -64.3111
     101 -64.3611     102 -64.2162     103 -64.2345     104 -64.2426     105 -64.2106
     106 -64.5577     107 -64.2743     108 -64.2424     109 -64.2480     110 -64.2955
     111 -64.6578     112 -63.3803     113 -63.8632     114 -63.2997     115 -63.3433
     116 -63.7161     117 -63.3467     118 -63.2932     119 -63.2973     120 -63.3072
     121 -63.3308     122 -63.3752     123 -63.4156     124 -63.3505     125 -63.3084
     126 -63.4855     127 -63.4052     128 -64.3889     129 -64.1982     130 -64.1223
     131 -64.1490     132 -64.1595     133 -64.2375     134 -64.1235     135 -64.1096
     136 -64.1116     137 -64.0853     138 -64.4299     139 -64.1863     140 -64.1305
     141 -64.1181     142 -64.2086     143 -64.5633     144 -64.2940     145 -63.1038
     146 -63.1172     147 -63.0829     148 -63.1146     149 -63.4457     150 -63.0634
     151 -63.0956     152 -63.1037     153 -63.0485     154 -63.4009     155 -63.1058
     156 -63.0794     157 -63.1023     158 -63.1293     159 -64.0921     160 -64.1837
     161 -64.2616     162 -64.1778     163 -64.1755     164 -64.2217     165 -64.1476
     166 -64.1366     167 -64.1529     168 -64.2011     169 -64.1695     170 -64.1637
     171 -64.1300     172 -64.2168     173 -64.2184     174 -64.1591     175 -64.1996
     176 -63.1004     177 -63.0390     178 -64.3562     179 -63.1249     180 -63.0615
     181 -63.0769     182 -63.1191     183 -64.5846     184 -63.3963     185 -63.1054
     186 -63.0890     187 -63.0598     188 -63.1174     189 -63.3469     190 -63.0520
     191 -63.1009     192 -64.2408     193 -64.2138     194 -64.3064     195 -64.2942
     196 -64.2203     197 -64.2150     198 -64.2635     199 -64.3060     200 -64.2995
     201 -64.3764     202 -64.1939     203 -64.2010     204 -64.3708     205 -64.2805
     206 -64.1933     207 -64.2095     208 -42.6993



 E-fermi :  -1.2434     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2256071582

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8141      1.00000
      2     -23.7509      1.00000
      3     -23.7172      1.00000
      4     -23.6965      1.00000
      5     -23.5926      1.00000
      6     -23.5836      1.00000
      7     -23.5553      1.00000
      8     -23.5507      1.00000
      9     -23.4648      1.00000
     10     -23.3745      1.00000
     11     -23.3373      1.00000
     12     -23.2872      1.00000
     13     -23.2710      1.00000
     14     -23.2544      1.00000
     15     -23.2465      1.00000
     16     -23.2254      1.00000
     17     -23.0492      1.00000
     18     -23.0284      1.00000
     19     -23.0119      1.00000
     20     -22.9971      1.00000
     21     -22.9894      1.00000
     22     -22.9837      1.00000
     23     -22.9621      1.00000
     24     -22.9580      1.00000
     25     -22.9516      1.00000
     26     -22.9458      1.00000
     27     -22.9308      1.00000
     28     -22.9265      1.00000
     29     -22.7009      1.00000
     30     -22.6197      1.00000
     31     -22.5769      1.00000
     32     -22.5492      1.00000
     33     -22.4484      1.00000
     34     -22.3987      1.00000
     35     -22.3679      1.00000
     36     -22.3444      1.00000
     37     -22.3395      1.00000
     38     -22.3365      1.00000
     39     -22.3157      1.00000
     40     -22.3099      1.00000
     41     -22.2980      1.00000
     42     -22.2893      1.00000
     43     -22.2752      1.00000
     44     -22.2613      1.00000
     45     -22.1372      1.00000
     46     -21.9731      1.00000
     47     -21.9373      1.00000
     48     -21.9061      1.00000
     49     -21.8617      1.00000
     50     -21.8561      1.00000
     51     -21.8532      1.00000
     52     -21.8284      1.00000
     53     -21.8205      1.00000
     54     -21.8176      1.00000
     55     -21.8154      1.00000
     56     -21.8137      1.00000
     57     -21.8061      1.00000
     58     -21.8003      1.00000
     59     -21.7977      1.00000
     60     -21.7906      1.00000
     61     -21.7858      1.00000
     62     -21.7783      1.00000
     63     -21.7608      1.00000
     64     -21.7539      1.00000
     65     -21.7495      1.00000
     66     -21.7441      1.00000
     67     -21.7382      1.00000
     68     -21.5976      1.00000
     69     -21.5802      1.00000
     70     -21.5166      1.00000
     71     -21.4934      1.00000
     72     -21.4787      1.00000
     73     -21.4470      1.00000
     74     -21.4341      1.00000
     75     -21.4121      1.00000
     76     -21.4004      1.00000
     77     -21.3828      1.00000
     78     -21.3718      1.00000
     79     -21.3642      1.00000
     80     -21.3558      1.00000
     81     -21.3243      1.00000
     82     -21.3162      1.00000
     83     -21.2885      1.00000
     84     -21.2857      1.00000
     85     -21.2779      1.00000
     86     -21.2650      1.00000
     87     -21.2330      1.00000
     88     -21.1529      1.00000
     89     -21.1431      1.00000
     90     -21.0875      1.00000
     91     -21.0800      1.00000
     92     -21.0699      1.00000
     93     -21.0476      1.00000
     94     -21.0461      1.00000
     95     -21.0288      1.00000
     96     -21.0109      1.00000
     97     -21.0007      1.00000
     98     -20.9869      1.00000
     99     -20.9819      1.00000
    100     -20.9747      1.00000
    101     -20.9706      1.00000
    102     -20.9616      1.00000
    103     -20.9541      1.00000
    104     -20.9529      1.00000
    105     -20.9316      1.00000
    106     -20.9159      1.00000
    107     -20.9140      1.00000
    108     -20.9054      1.00000
    109     -20.8960      1.00000
    110     -20.8860      1.00000
    111     -20.8798      1.00000
    112     -20.8760      1.00000
    113     -20.8723      1.00000
    114     -20.8708      1.00000
    115     -20.8347      1.00000
    116     -20.8226      1.00000
    117     -20.7331      1.00000
    118     -20.7268      1.00000
    119     -20.6965      1.00000
    120     -20.6861      1.00000
    121     -20.6555      1.00000
    122     -20.6502      1.00000
    123     -20.5449      1.00000
    124     -20.5418      1.00000
    125     -20.5217      1.00000
    126     -20.5150      1.00000
    127     -20.4834      1.00000
    128     -20.4765      1.00000
    129     -13.5592      1.00000
    130     -13.5528      1.00000
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    726      11.6508      0.00000
    727      11.6666      0.00000
    728      11.6872      0.00000
    729      11.7362      0.00000
    730      11.7482      0.00000
    731      11.8061      0.00000
    732      11.8120      0.00000
    733      11.8376      0.00000
    734      11.8431      0.00000
    735      11.8521      0.00000
    736      11.8551      0.00000
    737      11.8639      0.00000
    738      11.8736      0.00000
    739      11.9091      0.00000
    740      11.9248      0.00000
    741      11.9321      0.00000
    742      11.9488      0.00000
    743      11.9615      0.00000
    744      11.9653      0.00000
    745      11.9912      0.00000
    746      12.0007      0.00000
    747      12.0116      0.00000
    748      12.0191      0.00000
    749      12.0299      0.00000
    750      12.0388      0.00000
    751      12.0537      0.00000
    752      12.0764      0.00000
    753      12.0870      0.00000
    754      12.0944      0.00000
    755      12.1216      0.00000
    756      12.1337      0.00000
    757      12.1512      0.00000
    758      12.1573      0.00000
    759      12.1667      0.00000
    760      12.2030      0.00000
    761      12.2053      0.00000
    762      12.2174      0.00000
    763      12.2305      0.00000
    764      12.2362      0.00000
    765      12.2439      0.00000
    766      12.2647      0.00000
    767      12.2782      0.00000
    768      12.3391      0.00000
 Fermi energy:        -1.2433939320

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7798      1.00000
      2     -23.7475      1.00000
      3     -23.7186      1.00000
      4     -23.6911      1.00000
      5     -23.5862      1.00000
      6     -23.5819      1.00000
      7     -23.5551      1.00000
      8     -23.5466      1.00000
      9     -23.4135      1.00000
     10     -23.3826      1.00000
     11     -23.3422      1.00000
     12     -23.2843      1.00000
     13     -23.2643      1.00000
     14     -23.2503      1.00000
     15     -23.2427      1.00000
     16     -23.2215      1.00000
     17     -23.0402      1.00000
     18     -23.0213      1.00000
     19     -23.0050      1.00000
     20     -22.9992      1.00000
     21     -22.9920      1.00000
     22     -22.9793      1.00000
     23     -22.9603      1.00000
     24     -22.9535      1.00000
     25     -22.9489      1.00000
     26     -22.9422      1.00000
     27     -22.9273      1.00000
     28     -22.9220      1.00000
     29     -22.6366      1.00000
     30     -22.6145      1.00000
     31     -22.5775      1.00000
     32     -22.5438      1.00000
     33     -22.4311      1.00000
     34     -22.3825      1.00000
     35     -22.3595      1.00000
     36     -22.3415      1.00000
     37     -22.3330      1.00000
     38     -22.3324      1.00000
     39     -22.3113      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2873      1.00000
     43     -22.2747      1.00000
     44     -22.2527      1.00000
     45     -21.9644      1.00000
     46     -21.9444      1.00000
     47     -21.9122      1.00000
     48     -21.8627      1.00000
     49     -21.8607      1.00000
     50     -21.8489      1.00000
     51     -21.8368      1.00000
     52     -21.8205      1.00000
     53     -21.8186      1.00000
     54     -21.8175      1.00000
     55     -21.8130      1.00000
     56     -21.8069      1.00000
     57     -21.7998      1.00000
     58     -21.7979      1.00000
     59     -21.7903      1.00000
     60     -21.7859      1.00000
     61     -21.7778      1.00000
     62     -21.7582      1.00000
     63     -21.7495      1.00000
     64     -21.7440      1.00000
     65     -21.7384      1.00000
     66     -21.7339      1.00000
     67     -21.6063      1.00000
     68     -21.5731      1.00000
     69     -21.5371      1.00000
     70     -21.4883      1.00000
     71     -21.4676      1.00000
     72     -21.4449      1.00000
     73     -21.4237      1.00000
     74     -21.4132      1.00000
     75     -21.3811      1.00000
     76     -21.3708      1.00000
     77     -21.3650      1.00000
     78     -21.3239      1.00000
     79     -21.3230      1.00000
     80     -21.2884      1.00000
     81     -21.2849      1.00000
     82     -21.2740      1.00000
     83     -21.2458      1.00000
     84     -21.2219      1.00000
     85     -21.1636      1.00000
     86     -21.1610      1.00000
     87     -21.1404      1.00000
     88     -21.1216      1.00000
     89     -21.0969      1.00000
     90     -21.0773      1.00000
     91     -21.0673      1.00000
     92     -21.0625      1.00000
     93     -21.0449      1.00000
     94     -21.0419      1.00000
     95     -21.0098      1.00000
     96     -21.0011      1.00000
     97     -20.9960      1.00000
     98     -20.9819      1.00000
     99     -20.9748      1.00000
    100     -20.9724      1.00000
    101     -20.9703      1.00000
    102     -20.9607      1.00000
    103     -20.9532      1.00000
    104     -20.9442      1.00000
    105     -20.9162      1.00000
    106     -20.9157      1.00000
    107     -20.9137      1.00000
    108     -20.8976      1.00000
    109     -20.8935      1.00000
    110     -20.8841      1.00000
    111     -20.8788      1.00000
    112     -20.8724      1.00000
    113     -20.8707      1.00000
    114     -20.8345      1.00000
    115     -20.8288      1.00000
    116     -20.8225      1.00000
    117     -20.7327      1.00000
    118     -20.7268      1.00000
    119     -20.6956      1.00000
    120     -20.6861      1.00000
    121     -20.6555      1.00000
    122     -20.6502      1.00000
    123     -20.5446      1.00000
    124     -20.5417      1.00000
    125     -20.5209      1.00000
    126     -20.5151      1.00000
    127     -20.4834      1.00000
    128     -20.4765      1.00000
    129     -13.5595      1.00000
    130     -13.5528      1.00000
    131     -13.5476      1.00000
    132     -13.5414      1.00000
    133     -13.5324      1.00000
    134     -13.5301      1.00000
    135     -13.5229      1.00000
    136     -13.5155      1.00000
    137     -13.5124      1.00000
    138     -13.4998      1.00000
    139     -13.4983      1.00000
    140     -13.4898      1.00000
    141     -13.4854      1.00000
    142     -13.4819      1.00000
    143     -13.4763      1.00000
    144     -13.4747      1.00000
    145     -13.4616      1.00000
    146     -13.4572      1.00000
    147     -13.4547      1.00000
    148     -13.4538      1.00000
    149     -13.4482      1.00000
    150     -13.4477      1.00000
    151     -13.4347      1.00000
    152     -13.4292      1.00000
    153     -13.4247      1.00000
    154     -13.4238      1.00000
    155     -13.4182      1.00000
    156     -13.4159      1.00000
    157     -13.4082      1.00000
    158     -13.4072      1.00000
    159     -13.3954      1.00000
    160     -13.3939      1.00000
    161     -13.3900      1.00000
    162     -13.3852      1.00000
    163     -13.3849      1.00000
    164     -13.3802      1.00000
    165     -13.3760      1.00000
    166     -13.3735      1.00000
    167     -13.3718      1.00000
    168     -13.3704      1.00000
    169     -13.3554      1.00000
    170     -13.3536      1.00000
    171     -13.3503      1.00000
    172     -13.3367      1.00000
    173     -13.3345      1.00000
    174     -13.3214      1.00000
    175     -13.3050      1.00000
    176     -13.3005      1.00000
    177     -11.5686      1.00000
    178     -11.4563      1.00000
    179     -11.3792      1.00000
    180     -11.3418      1.00000
    181     -10.9568      1.00000
    182     -10.9409      1.00000
    183     -10.8282      1.00000
    184     -10.8167      1.00000
    185     -10.8094      1.00000
    186     -10.7713      1.00000
    187     -10.7132      1.00000
    188     -10.6984      1.00000
    189     -10.6568      1.00000
    190     -10.5912      1.00000
    191     -10.5496      1.00000
    192     -10.4920      1.00000
    193     -10.1665      1.00000
    194     -10.1226      1.00000
    195     -10.0952      1.00000
    196     -10.0566      1.00000
    197     -10.0334      1.00000
    198      -9.9949      1.00000
    199      -9.9505      1.00000
    200      -9.9072      1.00000
    201      -9.8362      1.00000
    202      -9.8137      1.00000
    203      -9.7731      1.00000
    204      -9.7674      1.00000
    205      -9.2570      1.00000
    206      -9.0577      1.00000
    207      -8.9872      1.00000
    208      -8.9579      1.00000
    209      -8.9159      1.00000
    210      -8.8863      1.00000
    211      -8.8291      1.00000
    212      -8.8226      1.00000
    213      -8.7956      1.00000
    214      -8.7829      1.00000
    215      -8.7641      1.00000
    216      -8.6654      1.00000
    217      -8.6170      1.00000
    218      -8.4767      1.00000
    219      -8.4173      1.00000
    220      -8.3728      1.00000
    221      -8.2189      1.00000
    222      -8.1881      1.00000
    223      -8.1315      1.00000
    224      -8.0763      1.00000
    225      -8.0371      1.00000
    226      -8.0078      1.00000
    227      -7.9865      1.00000
    228      -7.9689      1.00000
    229      -7.9634      1.00000
    230      -7.9122      1.00000
    231      -7.9038      1.00000
    232      -7.8877      1.00000
    233      -7.8594      1.00000
    234      -7.8389      1.00000
    235      -7.8217      1.00000
    236      -7.8098      1.00000
    237      -7.7852      1.00000
    238      -7.7762      1.00000
    239      -7.7206      1.00000
    240      -7.7127      1.00000
    241      -7.6929      1.00000
    242      -7.6857      1.00000
    243      -7.6322      1.00000
    244      -7.5883      1.00000
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    247      -7.5264      1.00000
    248      -7.4982      1.00000
    249      -7.4736      1.00000
    250      -7.4570      1.00000
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    253      -7.3615      1.00000
    254      -7.3531      1.00000
    255      -7.3218      1.00000
    256      -7.2662      1.00000
    257      -7.1169      1.00000
    258      -6.9986      1.00000
    259      -6.8719      1.00000
    260      -6.8446      1.00000
    261      -6.8018      1.00000
    262      -6.7888      1.00000
    263      -6.7790      1.00000
    264      -6.7672      1.00000
    265      -6.7568      1.00000
    266      -6.7391      1.00000
    267      -6.7201      1.00000
    268      -6.6966      1.00000
    269      -6.6785      1.00000
    270      -6.6618      1.00000
    271      -6.6514      1.00000
    272      -6.6220      1.00000
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    276      -6.5443      1.00000
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    280      -6.4686      1.00000
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    288      -6.2990      1.00000
    289      -6.2785      1.00000
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    293      -6.2004      1.00000
    294      -6.1655      1.00000
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    300      -6.0570      1.00000
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    315      -5.5122      1.00000
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    538      -2.2908      1.00000
    539      -2.2748      1.00000
    540      -2.2366      1.00000
    541      -2.2201      1.00000
    542      -2.2001      1.00000
    543      -2.1843      1.00000
    544      -2.1533      1.00000
    545      -2.1065      1.00000
    546      -2.0873      1.00000
    547      -2.0803      1.00000
    548      -1.9973      1.00000
    549      -1.9854      1.00000
    550      -1.9314      1.00000
    551      -1.9227      1.00000
    552      -1.9017      1.00000
    553      -1.8921      1.00000
    554      -1.8859      1.00000
    555      -1.8757      1.00000
    556      -1.8505      1.00000
    557      -1.8331      1.00000
    558      -1.7814      1.00000
    559      -1.7668      1.00000
    560      -1.2435      0.50000
    561       3.9921      0.00000
    562       4.0474      0.00000
    563       4.4552      0.00000
    564       4.4950      0.00000
    565       4.6271      0.00000
    566       5.8325      0.00000
    567       7.0611      0.00000
    568       7.1424      0.00000
    569       7.1594      0.00000
    570       7.1848      0.00000
    571       7.2152      0.00000
    572       7.2543      0.00000
    573       7.3148      0.00000
    574       7.3933      0.00000
    575       7.4243      0.00000
    576       7.5375      0.00000
    577       7.5559      0.00000
    578       7.5688      0.00000
    579       7.9469      0.00000
    580       8.2904      0.00000
    581       8.3476      0.00000
    582       8.3922      0.00000
    583       8.4002      0.00000
    584       8.4246      0.00000
    585       8.4443      0.00000
    586       8.4655      0.00000
    587       8.5632      0.00000
    588       8.5747      0.00000
    589       8.6038      0.00000
    590       8.6527      0.00000
    591       8.7019      0.00000
    592       8.7855      0.00000
    593       8.8462      0.00000
    594       8.8678      0.00000
    595       8.8832      0.00000
    596       8.9869      0.00000
    597       9.0102      0.00000
    598       9.0824      0.00000
    599       9.1171      0.00000
    600       9.1259      0.00000
    601       9.1721      0.00000
    602       9.2042      0.00000
    603       9.2371      0.00000
    604       9.2472      0.00000
    605       9.2693      0.00000
    606       9.2722      0.00000
    607       9.2892      0.00000
    608       9.2959      0.00000
    609       9.3322      0.00000
    610       9.3640      0.00000
    611       9.3737      0.00000
    612       9.4001      0.00000
    613       9.4108      0.00000
    614       9.4172      0.00000
    615       9.4179      0.00000
    616       9.4384      0.00000
    617       9.4745      0.00000
    618       9.5002      0.00000
    619       9.5066      0.00000
    620       9.5447      0.00000
    621       9.5848      0.00000
    622       9.6041      0.00000
    623       9.6200      0.00000
    624       9.6406      0.00000
    625       9.6645      0.00000
    626       9.6836      0.00000
    627       9.7016      0.00000
    628       9.7298      0.00000
    629       9.7414      0.00000
    630       9.7598      0.00000
    631       9.7786      0.00000
    632       9.7866      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8159      0.00000
    636       9.8226      0.00000
    637       9.8365      0.00000
    638       9.8534      0.00000
    639       9.8711      0.00000
    640       9.8967      0.00000
    641       9.9324      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9825      0.00000
    645       9.9938      0.00000
    646      10.0655      0.00000
    647      10.0949      0.00000
    648      10.1044      0.00000
    649      10.1296      0.00000
    650      10.1333      0.00000
    651      10.1830      0.00000
    652      10.2008      0.00000
    653      10.2169      0.00000
    654      10.2398      0.00000
    655      10.2636      0.00000
    656      10.2666      0.00000
    657      10.3186      0.00000
    658      10.3238      0.00000
    659      10.3312      0.00000
    660      10.3381      0.00000
    661      10.3634      0.00000
    662      10.3655      0.00000
    663      10.3879      0.00000
    664      10.3982      0.00000
    665      10.4222      0.00000
    666      10.4327      0.00000
    667      10.5056      0.00000
    668      10.5240      0.00000
    669      10.5403      0.00000
    670      10.5601      0.00000
    671      10.5647      0.00000
    672      10.5704      0.00000
    673      10.5767      0.00000
    674      10.5990      0.00000
    675      10.6140      0.00000
    676      10.6179      0.00000
    677      10.6561      0.00000
    678      10.6765      0.00000
    679      10.6880      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7194      0.00000
    683      10.7567      0.00000
    684      10.7689      0.00000
    685      10.8142      0.00000
    686      10.8720      0.00000
    687      10.8949      0.00000
    688      10.8957      0.00000
    689      10.9188      0.00000
    690      10.9430      0.00000
    691      10.9475      0.00000
    692      10.9635      0.00000
    693      10.9707      0.00000
    694      11.0066      0.00000
    695      11.0178      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0523      0.00000
    699      11.1301      0.00000
    700      11.1789      0.00000
    701      11.1824      0.00000
    702      11.1995      0.00000
    703      11.2147      0.00000
    704      11.2258      0.00000
    705      11.2399      0.00000
    706      11.2739      0.00000
    707      11.2761      0.00000
    708      11.3137      0.00000
    709      11.3517      0.00000
    710      11.3832      0.00000
    711      11.4064      0.00000
    712      11.4177      0.00000
    713      11.4294      0.00000
    714      11.4301      0.00000
    715      11.4742      0.00000
    716      11.4880      0.00000
    717      11.5116      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5406      0.00000
    721      11.5537      0.00000
    722      11.6018      0.00000
    723      11.6074      0.00000
    724      11.6355      0.00000
    725      11.6524      0.00000
    726      11.6584      0.00000
    727      11.6788      0.00000
    728      11.6945      0.00000
    729      11.7548      0.00000
    730      11.7574      0.00000
    731      11.8076      0.00000
    732      11.8199      0.00000
    733      11.8443      0.00000
    734      11.8564      0.00000
    735      11.8599      0.00000
    736      11.8617      0.00000
    737      11.8711      0.00000
    738      11.8776      0.00000
    739      11.9178      0.00000
    740      11.9319      0.00000
    741      11.9421      0.00000
    742      11.9575      0.00000
    743      11.9662      0.00000
    744      11.9728      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0214      0.00000
    748      12.0271      0.00000
    749      12.0374      0.00000
    750      12.0428      0.00000
    751      12.0627      0.00000
    752      12.0834      0.00000
    753      12.0935      0.00000
    754      12.0980      0.00000
    755      12.1294      0.00000
    756      12.1395      0.00000
    757      12.1570      0.00000
    758      12.1631      0.00000
    759      12.1734      0.00000
    760      12.2094      0.00000
    761      12.2210      0.00000
    762      12.2246      0.00000
    763      12.2354      0.00000
    764      12.2406      0.00000
    765      12.2662      0.00000
    766      12.2746      0.00000
    767      12.3001      0.00000
    768      12.3524      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.052  -0.147  -0.770  -0.058   0.135  -0.033   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.580  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.037   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.033  -0.071   0.043   0.037   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.723   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    156.7100: real time    157.7874
    FORNL :  cpu time      0.7139: real time      0.7174
    STRESS:  cpu time      2.1016: real time      2.1130
    FORCOR:  cpu time      0.2122: real time      0.2135
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.10315-13342.61282-14525.49338   331.47465  -222.63737   895.43222
  Hartree  8697.43806  9744.65159  8671.62973   208.01864  -170.02310   711.02077
  E(xc)   -3261.09788 -3257.02363 -3259.96166    -0.99700    -0.05628     0.28581
  Local  -10022.73611-12222.09441 -9965.93785  -534.76873   397.26584 -1602.80873
  n-local  -530.35831  -581.88206  -550.32137    13.04194     0.03172    -3.28461
  augment   651.96184   657.59493   653.55169    -3.81879     0.21661    -0.83776
  Kinetic 19621.65023 19629.99489 19621.09849   -10.54493     7.45918    -1.52172
  Fock    -3082.95774 -3078.52923 -3082.25731     0.35225    -1.31722     0.93756
  -------------------------------------------------------------------------------------
  Total     -48.98269   -52.68037   -40.47129     2.75802    10.93938    -0.77644
  in kB     -25.89424   -27.84899   -21.39477     1.45800     5.78300    -0.41046
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.902E+01 0.307E+02   -.389E+01 0.934E+01 -.301E+02   0.282E+00 -.226E+00 -.431E+00
   0.200E+01 -.589E+01 0.206E+02   -.236E+01 0.564E+01 -.201E+02   0.261E+00 0.187E+00 -.372E+00
   0.120E+01 0.698E+01 0.276E+02   -.114E+01 -.777E+01 -.273E+02   -.326E-01 0.576E+00 -.279E+00
   -.403E+01 -.115E+02 0.313E+02   0.356E+01 0.110E+02 -.308E+02   0.343E+00 0.330E+00 -.399E+00
   0.413E+01 -.705E+01 0.317E+02   -.441E+01 0.682E+01 -.311E+02   0.207E+00 0.165E+00 -.455E+00
   0.564E+01 0.418E+01 0.233E+02   -.593E+01 -.413E+01 -.227E+02   0.221E+00 -.345E-01 -.389E+00
   0.778E+00 -.608E+01 0.290E+02   -.128E+01 0.569E+01 -.285E+02   0.362E+00 0.286E+00 -.391E+00
   0.193E+02 -.175E+02 0.267E+02   -.191E+02 0.167E+02 -.262E+02   -.110E+00 0.583E+00 -.348E+00
   0.207E+00 0.173E+01 -.186E+02   0.338E-01 -.141E+01 0.182E+02   -.179E+00 -.235E+00 0.255E+00
   -.107E+01 0.897E+01 -.273E+02   0.134E+01 -.866E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.276E+01 0.654E+01 -.287E+02   0.306E+01 -.649E+01 0.280E+02   -.220E+00 -.349E-01 0.509E+00
   -.369E+01 0.449E+01 -.258E+02   0.401E+01 -.425E+01 0.252E+02   -.234E+00 -.183E+00 0.409E+00
   -.666E+01 0.278E+01 -.223E+02   0.703E+01 -.243E+01 0.219E+02   -.278E+00 -.261E+00 0.347E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.269E+00
   -.423E+01 0.727E+01 -.265E+02   0.458E+01 -.701E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.268E+01 -.129E+02 -.334E+02   0.308E+01 0.126E+02 0.327E+02   -.293E+00 0.229E+00 0.517E+00
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   0.102E+02 0.119E+02 -.151E+03   -.157E+02 -.129E+02 0.175E+03   0.448E+01 0.811E+00 -.199E+02
   0.845E+01 0.798E+01 -.145E+03   -.128E+02 -.806E+01 0.170E+03   0.354E+01 0.564E-01 -.199E+02
   0.851E+01 0.692E+01 -.148E+03   -.131E+02 -.736E+01 0.174E+03   0.372E+01 0.358E+00 -.204E+02
   0.129E+02 0.981E+01 -.144E+03   -.178E+02 -.107E+02 0.169E+03   0.403E+01 0.743E+00 -.200E+02
   0.150E+02 0.105E+02 -.150E+03   -.204E+02 -.115E+02 0.175E+03   0.437E+01 0.805E+00 -.202E+02
   0.985E+00 -.150E+02 0.150E+03   0.432E+01 0.161E+02 -.175E+03   -.429E+01 -.911E+00 0.202E+02
   -.891E+01 -.863E+01 0.146E+03   0.139E+02 0.991E+01 -.171E+03   -.402E+01 -.103E+01 0.202E+02
   -.117E+02 -.435E+01 0.148E+03   0.171E+02 0.461E+01 -.173E+03   -.437E+01 -.199E+00 0.203E+02
   -.142E+02 -.810E+01 0.150E+03   0.198E+02 0.851E+01 -.175E+03   -.449E+01 -.324E+00 0.203E+02
   -.255E+02 -.196E+02 0.152E+03   0.296E+02 0.210E+02 -.177E+03   -.339E+01 -.112E+01 0.203E+02
   -.134E+02 -.705E+01 0.144E+03   0.187E+02 0.835E+01 -.169E+03   -.429E+01 -.104E+01 0.202E+02
   -.129E+02 -.654E+01 0.147E+03   0.179E+02 0.695E+01 -.172E+03   -.404E+01 -.318E+00 0.202E+02
   -.132E+02 -.117E+02 0.146E+03   0.184E+02 0.118E+02 -.171E+03   -.421E+01 -.358E-01 0.203E+02
   -.103E+03 0.384E+02 -.586E+01   0.123E+03 -.448E+02 0.936E+01   -.161E+02 0.522E+01 -.282E+01
   -.106E+03 0.407E+02 -.892E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.282E+01
   -.675E+02 0.126E+03 0.441E+02   0.884E+02 -.134E+03 -.415E+02   -.170E+02 0.622E+01 -.215E+01
   -.109E+03 0.418E+02 -.508E+01   0.129E+03 -.487E+02 0.864E+01   -.162E+02 0.560E+01 -.287E+01
   -.109E+03 0.412E+02 -.432E+01   0.129E+03 -.477E+02 0.772E+01   -.163E+02 0.527E+01 -.275E+01
   -.107E+03 0.425E+02 -.906E+01   0.127E+03 -.491E+02 0.125E+02   -.163E+02 0.536E+01 -.277E+01
   -.111E+03 0.443E+02 -.464E+01   0.131E+03 -.512E+02 0.808E+01   -.167E+02 0.558E+01 -.278E+01
   -.109E+03 0.447E+02 -.626E+01   0.129E+03 -.506E+02 0.951E+01   -.162E+02 0.482E+01 -.261E+01
   0.116E+03 -.469E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.472E+01 0.247E+01
   0.109E+03 -.356E+02 0.460E+01   -.129E+03 0.418E+02 -.821E+01   0.162E+02 -.508E+01 0.292E+01
   0.108E+03 -.395E+02 0.718E+01   -.128E+03 0.461E+02 -.105E+02   0.163E+02 -.538E+01 0.268E+01
   0.107E+03 -.431E+02 0.608E+01   -.128E+03 0.495E+02 -.961E+01   0.163E+02 -.517E+01 0.285E+01
   0.105E+03 -.445E+02 0.942E+01   -.125E+03 0.512E+02 -.129E+02   0.163E+02 -.546E+01 0.283E+01
   0.105E+03 -.391E+02 0.108E+01   -.125E+03 0.464E+02 -.434E+01   0.161E+02 -.599E+01 0.262E+01
   0.106E+03 -.412E+02 0.599E+01   -.127E+03 0.478E+02 -.933E+01   0.163E+02 -.534E+01 0.269E+01
   0.104E+03 -.464E+02 0.440E+01   -.124E+03 0.530E+02 -.796E+01   0.161E+02 -.534E+01 0.287E+01
   -.682E+02 -.564E+02 0.744E+02   0.823E+02 0.626E+02 -.881E+02   -.114E+02 -.502E+01 0.111E+02
   -.722E+02 -.475E+02 0.731E+02   0.860E+02 0.538E+02 -.865E+02   -.112E+02 -.517E+01 0.109E+02
   -.729E+02 -.358E+02 0.721E+02   0.869E+02 0.431E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.777E+02   0.872E+02 0.555E+02 -.911E+02   -.109E+02 -.569E+01 0.109E+02
   -.762E+02 -.523E+02 0.739E+02   0.899E+02 0.587E+02 -.870E+02   -.111E+02 -.518E+01 0.106E+02
   -.759E+02 -.452E+02 0.741E+02   0.899E+02 0.516E+02 -.878E+02   -.113E+02 -.522E+01 0.111E+02
   -.732E+02 -.447E+02 0.716E+02   0.871E+02 0.514E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.514E+02 0.779E+02   0.881E+02 0.588E+02 -.913E+02   -.114E+02 -.592E+01 0.108E+02
   0.783E+02 0.456E+02 -.725E+02   -.925E+02 -.522E+02 0.861E+02   0.115E+02 0.539E+01 -.110E+02
   0.885E+02 0.488E+02 -.767E+02   -.102E+03 -.557E+02 0.888E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.732E+02   -.875E+02 -.577E+02 0.867E+02   0.113E+02 0.539E+01 -.109E+02
   0.727E+02 0.490E+02 -.741E+02   -.865E+02 -.558E+02 0.874E+02   0.112E+02 0.553E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.531E+02 0.886E+02   0.110E+02 0.563E+01 -.110E+02
   0.621E+02 0.456E+02 -.807E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.731E+02 0.477E+02 -.745E+02   -.869E+02 -.541E+02 0.879E+02   0.112E+02 0.517E+01 -.109E+02
   0.744E+02 0.454E+02 -.773E+02   -.883E+02 -.520E+02 0.909E+02   0.112E+02 0.533E+01 -.110E+02
   -.308E+02 -.203E+02 -.155E+02   0.311E+02 0.196E+02 0.161E+02   -.110E+00 0.687E+00 -.326E+00
 -----------------------------------------------------------------------------------------------
   0.680E-01 -.190E+01 0.142E+01   0.366E-12 0.458E-12 0.234E-12   0.388E+00 0.113E+01 -.988E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60240      2.73057      4.97275         0.002168      0.009754     -0.006930
      1.60784     -1.00092     11.88585        -0.001947     -0.000931      0.001929
      1.86310     10.11003      4.95477         0.008826     -0.003235      0.000743
     -0.22977      6.48219     11.87429        -0.008512     -0.004074      0.000344
     10.92788      2.64910      4.99016         0.001374      0.000299      0.000762
      8.95238     -0.95945     11.84923         0.002765      0.007155     -0.004219
      9.09650     10.12627      4.99154        -0.006303     -0.003570      0.001444
      7.21153      6.45961     11.84249         0.011341     -0.004501      0.002049
     -0.06784      1.22608      1.92287        -0.002441     -0.003470      0.004448
     -2.03747     -2.43352      8.79694         0.000575      0.000705     -0.000154
     -1.86912      8.70425      1.87774         0.000441     -0.001621      0.001401
     -3.84683      5.08520      8.77565         0.002117      0.000158     -0.003230
      7.27420      1.22775      1.92043         0.001956      0.000187      0.001198
      5.29647     -2.40700      8.82182         0.000824      0.000535      0.002863
      5.47021      8.73341      1.89072         0.000875     -0.000122     -0.001422
      3.48386      5.01781      8.76824         0.001900     -0.007676      0.003154
      1.85055     -5.25449     12.34461        -0.003278     -0.002001      0.003369
      2.03426      5.95057      5.47036        -0.000309      0.000580     -0.000391
      0.05593      2.29420     12.33814         0.000455      0.000171     -0.000868
     11.18743     -1.59391      5.45727         0.001145      0.000679     -0.001218
      9.20381     -5.19816     12.34795         0.000375      0.001810      0.000047
      9.36317      5.93599      5.46126         0.002015      0.000430     -0.000772
      7.38004      2.28288     12.34165        -0.000464      0.000865     -0.000819
     -0.29704      5.45017      1.41637         0.000587     -0.001592     -0.001199
     -2.27884      1.81208      8.29940         0.001056     -0.000937      0.000231
     -2.12748     12.95640      1.38619        -0.003055     -0.002656     -0.002895
     -4.09191      9.30154      8.30043        -0.000697      0.000597      0.000279
      7.02103      5.44426      1.42774         0.000599      0.000908      0.000303
      5.04393      1.78328      8.30106         0.001812     -0.001005     -0.002074
      5.22452     12.96474      1.41854        -0.001805     -0.000473      0.000092
      3.24030      9.36267      8.26820         0.000619      0.003553      0.000196
      3.82953      5.39966      1.17300        -0.000728     -0.003278      0.001336
      1.84231      1.76369      8.06114        -0.002239     -0.007845      0.003090
      2.02900     12.89938      1.17091        -0.002954     -0.000589      0.000673
      0.03159      9.28801      8.04183        -0.001210      0.001990      0.004638
     11.15986      5.39710      1.16899         0.002195      0.001883     -0.000401
      9.18635      1.74841      8.06193         0.001900      0.003226     -0.000382
      9.34411     12.91607      1.16176         0.000024     -0.000446     -0.002850
      7.36818      9.24462      8.05972         0.000659      0.000598     -0.000252
     -0.28740     -1.50742      5.71768        -0.002237     -0.002576      0.001796
     -2.26880     -5.17045     12.56660        -0.000115     -0.001552      0.001058
     -2.09405      5.99102      5.70351        -0.005452      0.001946      0.001743
     -4.07464      2.33630     12.58277        -0.001785      0.001151     -0.000173
      7.11645     -1.53025      5.71530         0.002306     -0.000130     -0.000187
      5.03044     -5.17044     12.60389        -0.003200      0.000436      0.002971
      5.22885      5.98500      5.71242        -0.005940     -0.004149      0.004936
      3.24872      2.34036     12.58106         0.001021      0.002703     -0.002756
      3.77008      2.42803      1.05896        -0.002695     -0.002514      0.002622
      1.74520     -1.22401      8.02992        -0.001422     -0.002344      0.000252
      1.97525      9.92464      1.07292        -0.001312     -0.000961     -0.001026
     -0.01636      6.29915      7.95657        -0.006368     -0.001586     -0.004938
     11.09633      2.40136      1.08239        -0.000029      0.000950     -0.001447
      9.17166     -1.22977      7.96651         0.005199      0.001045     -0.000193
      9.30239      9.92713      1.07376         0.001427      0.002441     -0.002526
      7.31477      6.26841      7.95567         0.001473      0.000396     -0.000554
     -0.23092      1.47030      5.80870        -0.001200     -0.000256      0.001060
     -2.22308     -2.18950     12.67817        -0.000207     -0.002782     -0.001076
     -2.04843      8.96954      5.80588         0.002771      0.000986     -0.001533
     -4.02380      5.31332     12.67709        -0.002099     -0.002431     -0.001140
      7.09135      1.45130      5.81463         0.003155      0.000406     -0.001445
      5.09889     -2.19298     12.69113         0.000575      0.001661     -0.000334
      5.29466      8.96883      5.79827         0.005039      0.001907     -0.002097
      3.29071      5.31755     12.68186         0.000404     -0.005014     -0.004253
      3.61918     -0.19690      2.67262        -0.005780     -0.003637      0.002026
      1.63089     -3.85310      9.63797        -0.005946     -0.001665      0.003679
      1.83288      7.31773      2.74319        -0.000580     -0.001521     -0.000545
     -0.15098      3.69215      9.62322         0.000732     -0.000567     -0.002511
     10.95630     -0.20586      2.74573         0.001548     -0.002071     -0.000940
      8.98400     -3.84043      9.60562         0.005002      0.002920     -0.000013
      9.15722      7.31532      2.74290         0.005422      0.003665      0.004417
      7.17437      3.65745      9.62449         0.003322      0.002699      0.000172
     -0.09181      4.07518      4.13616        -0.000194      0.001428     -0.000906
     -2.07511      0.42270     11.01244         0.001568     -0.005307     -0.002797
     -1.95465     11.56666      4.10604        -0.000353      0.000895     -0.003515
     -3.87956      7.92405     11.01231        -0.000261     -0.000829     -0.000922
      7.22731      4.06276      4.14461         0.003293      0.000943      0.001340
      5.24717      0.41396     11.02038         0.006486      0.000233      0.001136
      5.48057     11.57353      4.12512        -0.000922      0.000203      0.000892
      3.40065      7.93263     11.02970        -0.000337      0.001451      0.001950
     -1.79941     -1.97684      5.84075         0.001114      0.000159     -0.003159
     -3.79781     -5.62005     12.70018        -0.000739      0.000584     -0.000481
     -3.61912      5.54756      5.84144         0.001499      0.002804     -0.001285
     -5.60169      1.89607     12.71909         0.000671     -0.000825     -0.001115
      5.59917     -2.02151      5.87527         0.001622      0.003449      0.003374
      3.51629     -5.63687     12.73559         0.000179      0.002473      0.003875
      3.70005      5.54743      5.85346         0.002811      0.001837     -0.001885
      1.72297      1.90017     12.71895         0.000121     -0.000297     -0.001553
      5.35581      5.83890      1.03804        -0.000954     -0.002182      0.001694
      3.37587      2.17811      7.92418         0.003721      0.000380     -0.001198
      3.55234     13.34693      1.04581        -0.001905      0.000270      0.001328
      1.56767      9.71043      7.91406         0.001828      0.003820      0.004893
     12.68559      5.84078      1.03292        -0.000545      0.000892     -0.001718
     10.70592      2.20759      7.91210         0.002316      0.001334     -0.000502
     10.86757     13.36591      1.00854        -0.002771      0.001543     -0.002942
      8.89144      9.69133      7.92518         0.000024     -0.000211     -0.001245
      3.88551      1.36522      2.28891        -0.004160     -0.001780      0.003151
      1.83457     -2.26307      9.26527        -0.002998     -0.001808      0.001384
      2.10075      8.88241      2.31229         0.001424     -0.001356     -0.002135
      0.10278      5.26411      9.20409         0.000547     -0.001477     -0.000107
     11.22374      1.36207      2.31942        -0.000090      0.000217      0.000467
      9.28472     -2.28222      9.20161         0.004431      0.004010      0.000175
      9.41978      8.88240      2.31232        -0.000652     -0.001112     -0.000694
      7.44071      5.22155      9.19134         0.000418     -0.003228      0.000798
     -0.34822      2.50829      4.56587        -0.002046      0.002280      0.001180
     -2.34057     -1.14363     11.44188         0.002132      0.000114      0.001104
     -2.18691     10.01733      4.56112         0.002401      0.002547      0.001281
     -4.15964      6.36322     11.44627        -0.000047     -0.002596     -0.000833
      6.96603      2.49612      4.57737         0.001154     -0.000158     -0.001154
      4.97373     -1.14990     11.45297        -0.000812      0.000161     -0.000364
      5.18760     10.01415      4.55976        -0.000439     -0.001569      0.000821
      3.17789      6.37504     11.43765        -0.003359      0.002694     -0.002817
      5.03290      2.33069      0.11026        -0.004417     -0.005448      0.006192
      3.05165     -1.34251      7.11653        -0.000223     -0.005964     -0.001275
      3.23456      9.86140      0.11093        -0.001054      0.000573     -0.002412
      1.25179      6.22371      7.00366         0.002794      0.000040     -0.000204
     12.34595      2.28669      0.09972        -0.002172      0.000396      0.000711
     10.41954     -1.32645      6.99574         0.001492      0.003347      0.001184
     10.56438      9.84535      0.11565        -0.001947      0.001425      0.000742
      8.56995      6.20028      6.98952        -0.000208      0.000318      0.000213
     -1.48878      1.54669      6.76964         0.000772     -0.000531      0.001036
     -3.48432     -2.12100     13.63978        -0.002565     -0.003666     -0.001672
     -3.30491      9.05030      6.76650         0.000554      0.002394      0.002339
     -5.28909      5.38410     13.63290        -0.000535     -0.001779     -0.001623
      5.82169      1.51002      6.76580         0.001179     -0.002996     -0.000381
      3.84573     -2.12395     13.65873         0.000444      0.001990      0.000307
      4.02640      9.06417      6.75308        -0.001515      0.000710      0.002693
      2.02916      5.41390     13.63368        -0.001527      0.000861      0.000373
      4.85404     -1.08533      2.12045        -0.003801     -0.002415      0.000993
      2.87750     -4.67449      8.97480        -0.001708     -0.001520      0.006463
      3.05907      6.44387      2.12230         0.003202     -0.000548      0.004549
      1.08733      2.83872      8.98872         0.001577     -0.001771      0.000423
     12.18325     -1.07370      2.11509        -0.000627      0.001888      0.000664
     10.19323     -4.74680      9.00855        -0.001471      0.003216      0.000317
     10.38412      6.43913      2.11780         0.001389     -0.000514     -0.001860
      8.40519      2.78225      9.01434         0.002709      0.001614     -0.001382
     -1.32252      4.94432      4.75612         0.000639      0.002772     -0.002591
     -3.30740      1.28761     11.63609        -0.000525     -0.003797      0.000435
     -3.09692     12.49104      4.77118         0.002199      0.001807     -0.001103
     -5.10215      8.81250     11.62693        -0.000612     -0.001012      0.004242
      5.99417      4.92997      4.76874        -0.000234     -0.000352     -0.001201
      4.02189      1.29589     11.63330        -0.000798      0.002241     -0.004536
      4.27879     12.47460      4.75567        -0.003525     -0.000876      0.001164
      2.20660      8.81295     11.65284        -0.001953     -0.000717      0.002330
      3.68645     -0.20757      4.29742        -0.004332     -0.002486      0.002357
      1.73390     -3.92550     11.22980        -0.005636      0.000856      0.006054
      1.91933      7.27934      4.34299        -0.001343      0.001034     -0.000172
     -0.06098      3.63294     11.22086         0.000362     -0.000032     -0.000416
     11.04424     -0.25924      4.34209        -0.000703      0.001106     -0.001778
      9.03390     -3.90767     11.20752         0.002262      0.000889     -0.000998
      9.24554      7.27061      4.34110         0.001100      0.000890     -0.002547
      7.25126      3.61905     11.22390         0.000640      0.000131     -0.001887
     -0.17416      4.11558      2.53679        -0.001604     -0.000148     -0.000345
     -2.15719      0.47405      9.41454         0.000123     -0.000687      0.000270
     -2.02454     11.62899      2.51781        -0.005259     -0.003145     -0.000331
     -3.95975      7.96532      9.41491        -0.000863     -0.000310      0.000085
      7.13650      4.10744      2.54638         0.000279      0.000547      0.000305
      5.16634      0.45060      9.42094         0.000510     -0.002415     -0.002871
      5.37895     11.62591      2.52899        -0.002278      0.000962     -0.000748
      3.40093      8.03775      9.43163         0.001848      0.005379      0.002582
      3.66883      3.88909      1.75852        -0.001272     -0.003034      0.003445
      1.65407      0.26371      8.66812         0.000942     -0.000082     -0.002945
      1.85938     11.39745      1.76265        -0.000637     -0.001536     -0.000855
     -0.13170      7.78112      8.62791         0.001569      0.001918      0.000367
     11.01614      3.88035      1.74376         0.002608      0.001581      0.000403
      9.06136      0.23796      8.65247         0.001880      0.003914     -0.000251
      9.19781     11.40755      1.74466        -0.001463      0.000350     -0.002078
      7.20190      7.73890      8.64814        -0.000588      0.000746     -0.000701
     -0.12202     -0.00571      5.12669         0.001278      0.003728     -0.000907
     -2.12055     -3.66158     11.98520         0.002416     -0.001176      0.000610
     -1.93295      7.50268      5.11960         0.001850      0.004839      0.001172
     -3.90814      3.84360     11.99543         0.000641     -0.002532     -0.000748
      7.20789     -0.02182      5.12526         0.004564      0.000748     -0.001329
      5.20089     -3.67158     12.00929        -0.000865      0.000180      0.000252
      5.38833      7.49287      5.12579         0.000858      0.001388     -0.000289
      3.40250      3.85265     11.99270        -0.001279      0.003086     -0.002577
      1.31272      4.54408      4.73228         0.000173      0.000956     -0.001257
     -0.66940      0.88820     11.60535         0.000838      0.000071      0.000650
     -0.49559     11.99652      4.67633         0.002281      0.001225     -0.007152
     -2.47071      8.37397     11.61117        -0.000137     -0.000131     -0.000157
      8.63588      4.52909      4.72931        -0.001456      0.000115     -0.000275
      6.65732      0.87421     11.60772        -0.002808     -0.000516     -0.002097
      6.89263     12.02121      4.71665        -0.002187      0.000724      0.000390
      4.83870      8.41245     11.59488        -0.002281      0.000155      0.003002
      2.20958     -0.67701      2.12401        -0.001656     -0.002000      0.001441
      0.23403     -4.33208      9.03879        -0.001740      0.000924      0.005350
      0.42413      6.85526      2.15493         0.001770     -0.002792     -0.001209
     -1.55425      3.21953      9.03234         0.002955     -0.000041      0.001103
      9.54758     -0.66296      2.15223         0.000118     -0.000348     -0.001466
      7.56834     -4.27974      9.01077         0.000607      0.004833     -0.005070
      7.74730      6.85087      2.15947        -0.003118     -0.002430     -0.000536
      5.76840      3.19234      9.02969         0.000816     -0.003243     -0.003657
      1.17145      1.77016      6.57702         0.001096      0.002611     -0.001028
     -0.82473     -1.88820     13.45243        -0.001789     -0.001562      0.002514
     -0.64691      9.31146      6.55888         0.001526      0.003024      0.004826
     -2.63003      5.63223     13.45439        -0.000719     -0.001481      0.000407
      8.48609      1.75723      6.59004         0.002038      0.002570     -0.001053
      6.50485     -1.89001     13.44963        -0.000044      0.000737     -0.000251
      6.68500      9.27217      6.58161        -0.001183      0.000328     -0.001439
      4.68636      5.64919     13.44176        -0.002409      0.001020     -0.001481
      2.37232      2.11305      0.29244        -0.002908     -0.002853      0.001800
      0.39007     -1.53444      7.19749        -0.000809     -0.001021     -0.000797
      0.57539      9.61644      0.30544        -0.000595     -0.002226      0.000232
     -1.40756      5.97739      7.18102         0.003604      0.003288      0.001830
      9.69760      2.09446      0.31432        -0.001257      0.002277      0.000514
      7.77700     -1.54037      7.19672         0.003015      0.002434      0.000240
      7.90328      9.62631      0.30046         0.000113      0.000430     -0.005255
      5.91128      5.96264      7.19167        -0.000845     -0.000730     -0.001530
      3.85310     -1.58117      5.49209        -0.000020     -0.002325      0.002075
 -----------------------------------------------------------------------------------
    total drift:                               -0.036105     -0.093953     -0.010307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19375971 eV

  energy  without entropy=    -2095.16555023  energy(sigma->0) =    -2095.17965497

 d Force = 0.8541749E-04[ 0.760E-04, 0.949E-04]  d Energy = 0.8644075E-04-0.102E-05
 d Force =-0.1205760E-01[-0.121E-01,-0.120E-01]  d Ewald  =-0.1205768E-01 0.818E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9334: real time      2.9473


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.171E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4684
 eigenvalue spectrum of G is  5.1112  0.2878  0.2373  0.2373


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0250
    FEWALD:  cpu time      0.0128: real time      0.0129
    ORTHCH:  cpu time      0.7514: real time      0.7563
    POTLOK:  cpu time      2.9317: real time      2.9476
    EDDIAG:  cpu time     82.9014: real time     83.4532
    CHARGE:  cpu time      0.2544: real time      0.2570
 writing wavefunctions
     LOOP+:  cpu time   1643.1836: real time   1660.5429


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2420: real time      0.2437
    SETDIJ:  cpu time      2.6840: real time      2.6980
    TRIAL :  cpu time     85.1449: real time     85.7248
    CORREC:  cpu time     86.0628: real time     86.6944
    CHARGE:  cpu time      0.2568: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    174.4055: real time    175.6346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4782399E-03  (-0.4305195E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858852 magnetization       3.5726456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.53844726
  -Hartree energ DENC   =    -27113.72453173
  -exchange      EXHF   =      4799.99018277
  -V(xc)+E(xc)   XCENC  =      1967.01471282
  PAW double counting   =    318910.53671023  -318033.02619903
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19521819
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19328078 eV

  energy without entropy =    -2095.16507130  energy(sigma->0) =    -2095.17917604
  exchange ACFDT corr.  =        -0.62448369  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2411: real time      0.2427
    SETDIJ:  cpu time      2.6961: real time      2.7099
    TRIAL :  cpu time     85.1974: real time     85.7857
    CORREC:  cpu time     86.2657: real time     86.8535
    CHARGE:  cpu time      0.2581: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    174.6698: real time    175.8649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4335110E-03  (-0.8493198E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859119 magnetization       3.5726513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.53844726
  -Hartree energ DENC   =    -27113.72648252
  -exchange      EXHF   =      4799.99010659
  -V(xc)+E(xc)   XCENC  =      1967.01465740
  PAW double counting   =    318910.34286997  -318032.83197839
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19394969
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19371429 eV

  energy without entropy =    -2095.16550481  energy(sigma->0) =    -2095.17960955
  exchange ACFDT corr.  =        -0.62452615  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2403: real time      0.2418
    SETDIJ:  cpu time      2.6874: real time      2.7013
    TRIAL :  cpu time     85.0654: real time     85.6434
    CORREC:  cpu time    103.3275: real time    104.0691
    CHARGE:  cpu time      0.2570: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    191.5787: real time    192.9270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8495454E-04  (-0.1386051E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859127 magnetization       3.5726486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.53844726
  -Hartree energ DENC   =    -27113.72910970
  -exchange      EXHF   =      4799.99022621
  -V(xc)+E(xc)   XCENC  =      1967.01471825
  PAW double counting   =    318910.65148041  -318033.14097107
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19120570
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19379924 eV

  energy without entropy =    -2095.16558976  energy(sigma->0) =    -2095.17969450
  exchange ACFDT corr.  =        -0.62452395  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2453
    SETDIJ:  cpu time      2.6838: real time      2.6972
    TRIAL :  cpu time     88.8761: real time     89.4908
    CORREC:  cpu time     86.3065: real time     86.8851
    CHARGE:  cpu time      0.2588: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    178.3697: real time    179.5879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384884E-04  (-0.3330966E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859107 magnetization       3.5726517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.53844726
  -Hartree energ DENC   =    -27113.72857560
  -exchange      EXHF   =      4799.99029946
  -V(xc)+E(xc)   XCENC  =      1967.01474087
  PAW double counting   =    318910.68996499  -318033.17930189
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19200329
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19381309 eV

  energy without entropy =    -2095.16560361  energy(sigma->0) =    -2095.17970835
  exchange ACFDT corr.  =        -0.62452311  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2510: real time      0.2529
    SETDIJ:  cpu time      2.6893: real time      2.7033
    TRIAL :  cpu time     85.6507: real time     86.2286
    CORREC:  cpu time     86.2398: real time     86.8324
    CHARGE:  cpu time      0.2565: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    175.0887: real time    176.2790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3329544E-05  (-0.8868080E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859129 magnetization       3.5726542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.53844726
  -Hartree energ DENC   =    -27113.72899476
  -exchange      EXHF   =      4799.99035967
  -V(xc)+E(xc)   XCENC  =      1967.01476201
  PAW double counting   =    318910.61000003  -318033.09932787
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19167786
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19381642 eV

  energy without entropy =    -2095.16560694  energy(sigma->0) =    -2095.17971168
  exchange ACFDT corr.  =        -0.62452734  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2432
    SETDIJ:  cpu time      2.6941: real time      2.7085
    TRIAL :  cpu time     85.8025: real time     86.3854
    CORREC:  cpu time     86.3451: real time     86.9268
    EDDIAG:  cpu time     82.8646: real time     83.4288
    CHARGE:  cpu time      0.3003: real time      0.3025
    --------------------------------------------
      LOOP:  cpu time    258.2555: real time    260.0052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8859679E-06  (-0.2946430E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859140 magnetization       3.5726548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.53844726
  -Hartree energ DENC   =    -27113.72882123
  -exchange      EXHF   =      4799.99037078
  -V(xc)+E(xc)   XCENC  =      1967.01476151
  PAW double counting   =    318910.54005901  -318033.02943815
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19180697
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19381731 eV

  energy without entropy =    -2095.16560783  energy(sigma->0) =    -2095.17971257
  exchange ACFDT corr.  =        -0.62453119  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9598


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2703       2  -5.0990       3  -5.2817       4  -5.1664       5  -5.1303
       6  -5.1743       7  -5.1365       8  -5.2682       9  -5.2534      10  -5.1528
      11  -5.1705      12  -5.0969      13  -5.1922      14  -5.2073      15  -5.1155
      16  -5.2705      17 -70.7249      18 -70.7501      19 -70.6995      20 -70.7315
      21 -71.1979      22 -70.6967      23 -70.7080      24 -70.7330      25 -70.6936
      26 -70.8877      27 -70.7355      28 -70.7020      29 -70.7403      30 -70.7821
      31 -71.0743      32 -81.9817      33 -82.0305      34 -82.0860      35 -82.0957
      36 -82.0051      37 -81.9677      38 -82.0273      39 -82.0205      40 -82.0966
      41 -82.0781      42 -81.9733      43 -81.9525      44 -82.0672      45 -82.1519
      46 -81.9923      47 -81.9823      48 -82.0563      49 -82.1341      50 -81.9677
      51 -81.9909      52 -82.1384      53 -81.9941      54 -81.9563      55 -81.9629
      56 -81.9811      57 -81.9798      58 -82.0873      59 -82.0170      60 -82.0015
      61 -81.9868      62 -82.0459      63 -82.1242      64 -82.0187      65 -81.6580
      66 -81.6297      67 -81.6218      68 -81.6589      69 -81.8188      70 -81.6093
      71 -81.6227      72 -81.6286      73 -81.5798      74 -82.0566      75 -81.6582
      76 -81.6191      77 -81.6251      78 -81.6659      79 -82.2765      80 -63.4567
      81 -63.6217      82 -63.3796      83 -63.3932      84 -63.8159      85 -63.5163
      86 -63.4356      87 -63.3832      88 -63.3958      89 -63.4485      90 -63.4794
      91 -63.5990      92 -63.4219      93 -63.3808      94 -63.4967      95 -63.4279
      96 -64.5082      97 -64.3294      98 -64.2410      99 -64.2366     100 -64.3107
     101 -64.3612     102 -64.2166     103 -64.2349     104 -64.2426     105 -64.2110
     106 -64.5579     107 -64.2748     108 -64.2422     109 -64.2478     110 -64.2960
     111 -64.6571     112 -63.3802     113 -63.8632     114 -63.2993     115 -63.3429
     116 -63.7158     117 -63.3470     118 -63.2939     119 -63.2981     120 -63.3070
     121 -63.3308     122 -63.3755     123 -63.4162     124 -63.3499     125 -63.3079
     126 -63.4844     127 -63.4046     128 -64.3887     129 -64.1981     130 -64.1219
     131 -64.1488     132 -64.1596     133 -64.2379     134 -64.1238     135 -64.1096
     136 -64.1116     137 -64.0849     138 -64.4302     139 -64.1867     140 -64.1301
     141 -64.1176     142 -64.2089     143 -64.5627     144 -64.2937     145 -63.1038
     146 -63.1170     147 -63.0825     148 -63.1147     149 -63.4456     150 -63.0643
     151 -63.0960     152 -63.1037     153 -63.0487     154 -63.4012     155 -63.1064
     156 -63.0788     157 -63.1016     158 -63.1293     159 -64.0914     160 -64.1836
     161 -64.2622     162 -64.1776     163 -64.1750     164 -64.2214     165 -64.1473
     166 -64.1371     167 -64.1536     168 -64.2011     169 -64.1698     170 -64.1643
     171 -64.1305     172 -64.2165     173 -64.2179     174 -64.1587     175 -64.2003
     176 -63.1002     177 -63.0388     178 -64.3560     179 -63.1252     180 -63.0618
     181 -63.0775     182 -63.1198     183 -64.5841     184 -63.3965     185 -63.1058
     186 -63.0891     187 -63.0597     188 -63.1171     189 -63.3461     190 -63.0513
     191 -63.1004     192 -64.2404     193 -64.2139     194 -64.3063     195 -64.2942
     196 -64.2202     197 -64.2148     198 -64.2643     199 -64.3060     200 -64.2996
     201 -64.3769     202 -64.1939     203 -64.2018     204 -64.3705     205 -64.2800
     206 -64.1934     207 -64.2097     208 -42.6990



 E-fermi :  -1.2428     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2252452904

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8138      1.00000
      2     -23.7510      1.00000
      3     -23.7172      1.00000
      4     -23.6965      1.00000
      5     -23.5925      1.00000
      6     -23.5837      1.00000
      7     -23.5554      1.00000
      8     -23.5508      1.00000
      9     -23.4647      1.00000
     10     -23.3745      1.00000
     11     -23.3373      1.00000
     12     -23.2872      1.00000
     13     -23.2710      1.00000
     14     -23.2543      1.00000
     15     -23.2465      1.00000
     16     -23.2255      1.00000
     17     -23.0492      1.00000
     18     -23.0283      1.00000
     19     -23.0119      1.00000
     20     -22.9971      1.00000
     21     -22.9895      1.00000
     22     -22.9838      1.00000
     23     -22.9622      1.00000
     24     -22.9580      1.00000
     25     -22.9517      1.00000
     26     -22.9459      1.00000
     27     -22.9309      1.00000
     28     -22.9265      1.00000
     29     -22.7007      1.00000
     30     -22.6198      1.00000
     31     -22.5770      1.00000
     32     -22.5493      1.00000
     33     -22.4484      1.00000
     34     -22.3987      1.00000
     35     -22.3678      1.00000
     36     -22.3445      1.00000
     37     -22.3394      1.00000
     38     -22.3365      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2980      1.00000
     42     -22.2894      1.00000
     43     -22.2752      1.00000
     44     -22.2614      1.00000
     45     -22.1369      1.00000
     46     -21.9729      1.00000
     47     -21.9375      1.00000
     48     -21.9060      1.00000
     49     -21.8618      1.00000
     50     -21.8563      1.00000
     51     -21.8529      1.00000
     52     -21.8281      1.00000
     53     -21.8205      1.00000
     54     -21.8176      1.00000
     55     -21.8155      1.00000
     56     -21.8135      1.00000
     57     -21.8061      1.00000
     58     -21.8003      1.00000
     59     -21.7977      1.00000
     60     -21.7910      1.00000
     61     -21.7860      1.00000
     62     -21.7786      1.00000
     63     -21.7607      1.00000
     64     -21.7540      1.00000
     65     -21.7495      1.00000
     66     -21.7440      1.00000
     67     -21.7381      1.00000
     68     -21.5975      1.00000
     69     -21.5802      1.00000
     70     -21.5165      1.00000
     71     -21.4934      1.00000
     72     -21.4786      1.00000
     73     -21.4468      1.00000
     74     -21.4341      1.00000
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    666      10.4184      0.00000
    667      10.4955      0.00000
    668      10.5185      0.00000
    669      10.5334      0.00000
    670      10.5533      0.00000
    671      10.5556      0.00000
    672      10.5589      0.00000
    673      10.5649      0.00000
    674      10.5887      0.00000
    675      10.6019      0.00000
    676      10.6082      0.00000
    677      10.6431      0.00000
    678      10.6720      0.00000
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    680      10.6927      0.00000
    681      10.7074      0.00000
    682      10.7090      0.00000
    683      10.7459      0.00000
    684      10.7557      0.00000
    685      10.8050      0.00000
    686      10.8619      0.00000
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    692      10.9519      0.00000
    693      10.9607      0.00000
    694      10.9987      0.00000
    695      11.0113      0.00000
    696      11.0160      0.00000
    697      11.0250      0.00000
    698      11.0416      0.00000
    699      11.1068      0.00000
    700      11.1739      0.00000
    701      11.1773      0.00000
    702      11.1934      0.00000
    703      11.2036      0.00000
    704      11.2149      0.00000
    705      11.2325      0.00000
    706      11.2594      0.00000
    707      11.2711      0.00000
    708      11.3027      0.00000
    709      11.3456      0.00000
    710      11.3680      0.00000
    711      11.3964      0.00000
    712      11.4107      0.00000
    713      11.4217      0.00000
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    718      11.5116      0.00000
    719      11.5263      0.00000
    720      11.5344      0.00000
    721      11.5467      0.00000
    722      11.5968      0.00000
    723      11.6016      0.00000
    724      11.6207      0.00000
    725      11.6373      0.00000
    726      11.6508      0.00000
    727      11.6665      0.00000
    728      11.6872      0.00000
    729      11.7362      0.00000
    730      11.7482      0.00000
    731      11.8061      0.00000
    732      11.8121      0.00000
    733      11.8376      0.00000
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    735      11.8521      0.00000
    736      11.8551      0.00000
    737      11.8639      0.00000
    738      11.8736      0.00000
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    750      12.0387      0.00000
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    765      12.2437      0.00000
    766      12.2644      0.00000
    767      12.2780      0.00000
    768      12.3384      0.00000
 Fermi energy:        -1.2428155642

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7796      1.00000
      2     -23.7476      1.00000
      3     -23.7186      1.00000
      4     -23.6911      1.00000
      5     -23.5862      1.00000
      6     -23.5821      1.00000
      7     -23.5552      1.00000
      8     -23.5467      1.00000
      9     -23.4133      1.00000
     10     -23.3827      1.00000
     11     -23.3421      1.00000
     12     -23.2843      1.00000
     13     -23.2643      1.00000
     14     -23.2502      1.00000
     15     -23.2428      1.00000
     16     -23.2216      1.00000
     17     -23.0401      1.00000
     18     -23.0212      1.00000
     19     -23.0049      1.00000
     20     -22.9992      1.00000
     21     -22.9920      1.00000
     22     -22.9794      1.00000
     23     -22.9603      1.00000
     24     -22.9536      1.00000
     25     -22.9490      1.00000
     26     -22.9423      1.00000
     27     -22.9274      1.00000
     28     -22.9220      1.00000
     29     -22.6366      1.00000
     30     -22.6146      1.00000
     31     -22.5775      1.00000
     32     -22.5439      1.00000
     33     -22.4312      1.00000
     34     -22.3825      1.00000
     35     -22.3595      1.00000
     36     -22.3416      1.00000
     37     -22.3330      1.00000
     38     -22.3324      1.00000
     39     -22.3114      1.00000
     40     -22.3085      1.00000
     41     -22.2999      1.00000
     42     -22.2874      1.00000
     43     -22.2747      1.00000
     44     -22.2528      1.00000
     45     -21.9642      1.00000
     46     -21.9446      1.00000
     47     -21.9122      1.00000
     48     -21.8629      1.00000
     49     -21.8608      1.00000
     50     -21.8486      1.00000
     51     -21.8367      1.00000
     52     -21.8205      1.00000
     53     -21.8185      1.00000
     54     -21.8174      1.00000
     55     -21.8132      1.00000
     56     -21.8069      1.00000
     57     -21.7999      1.00000
     58     -21.7978      1.00000
     59     -21.7907      1.00000
     60     -21.7860      1.00000
     61     -21.7781      1.00000
     62     -21.7582      1.00000
     63     -21.7495      1.00000
     64     -21.7439      1.00000
     65     -21.7383      1.00000
     66     -21.7339      1.00000
     67     -21.6058      1.00000
     68     -21.5730      1.00000
     69     -21.5368      1.00000
     70     -21.4884      1.00000
     71     -21.4676      1.00000
     72     -21.4450      1.00000
     73     -21.4237      1.00000
     74     -21.4130      1.00000
     75     -21.3812      1.00000
     76     -21.3706      1.00000
     77     -21.3651      1.00000
     78     -21.3239      1.00000
     79     -21.3229      1.00000
     80     -21.2885      1.00000
     81     -21.2848      1.00000
     82     -21.2741      1.00000
     83     -21.2456      1.00000
     84     -21.2219      1.00000
     85     -21.1634      1.00000
     86     -21.1610      1.00000
     87     -21.1402      1.00000
     88     -21.1213      1.00000
     89     -21.0963      1.00000
     90     -21.0773      1.00000
     91     -21.0674      1.00000
     92     -21.0625      1.00000
     93     -21.0450      1.00000
     94     -21.0419      1.00000
     95     -21.0096      1.00000
     96     -21.0010      1.00000
     97     -20.9960      1.00000
     98     -20.9817      1.00000
     99     -20.9749      1.00000
    100     -20.9725      1.00000
    101     -20.9704      1.00000
    102     -20.9607      1.00000
    103     -20.9533      1.00000
    104     -20.9445      1.00000
    105     -20.9163      1.00000
    106     -20.9157      1.00000
    107     -20.9137      1.00000
    108     -20.8976      1.00000
    109     -20.8936      1.00000
    110     -20.8840      1.00000
    111     -20.8789      1.00000
    112     -20.8724      1.00000
    113     -20.8706      1.00000
    114     -20.8345      1.00000
    115     -20.8282      1.00000
    116     -20.8225      1.00000
    117     -20.7329      1.00000
    118     -20.7272      1.00000
    119     -20.6956      1.00000
    120     -20.6862      1.00000
    121     -20.6555      1.00000
    122     -20.6501      1.00000
    123     -20.5447      1.00000
    124     -20.5421      1.00000
    125     -20.5208      1.00000
    126     -20.5151      1.00000
    127     -20.4834      1.00000
    128     -20.4764      1.00000
    129     -13.5593      1.00000
    130     -13.5527      1.00000
    131     -13.5476      1.00000
    132     -13.5412      1.00000
    133     -13.5321      1.00000
    134     -13.5301      1.00000
    135     -13.5226      1.00000
    136     -13.5157      1.00000
    137     -13.5120      1.00000
    138     -13.4999      1.00000
    139     -13.4980      1.00000
    140     -13.4893      1.00000
    141     -13.4851      1.00000
    142     -13.4820      1.00000
    143     -13.4760      1.00000
    144     -13.4744      1.00000
    145     -13.4611      1.00000
    146     -13.4572      1.00000
    147     -13.4545      1.00000
    148     -13.4539      1.00000
    149     -13.4484      1.00000
    150     -13.4474      1.00000
    151     -13.4352      1.00000
    152     -13.4295      1.00000
    153     -13.4253      1.00000
    154     -13.4236      1.00000
    155     -13.4183      1.00000
    156     -13.4155      1.00000
    157     -13.4084      1.00000
    158     -13.4076      1.00000
    159     -13.3953      1.00000
    160     -13.3935      1.00000
    161     -13.3905      1.00000
    162     -13.3853      1.00000
    163     -13.3850      1.00000
    164     -13.3801      1.00000
    165     -13.3764      1.00000
    166     -13.3738      1.00000
    167     -13.3717      1.00000
    168     -13.3702      1.00000
    169     -13.3558      1.00000
    170     -13.3535      1.00000
    171     -13.3508      1.00000
    172     -13.3373      1.00000
    173     -13.3347      1.00000
    174     -13.3212      1.00000
    175     -13.3049      1.00000
    176     -13.3010      1.00000
    177     -11.5686      1.00000
    178     -11.4563      1.00000
    179     -11.3792      1.00000
    180     -11.3418      1.00000
    181     -10.9568      1.00000
    182     -10.9411      1.00000
    183     -10.8281      1.00000
    184     -10.8168      1.00000
    185     -10.8095      1.00000
    186     -10.7713      1.00000
    187     -10.7132      1.00000
    188     -10.6984      1.00000
    189     -10.6569      1.00000
    190     -10.5912      1.00000
    191     -10.5496      1.00000
    192     -10.4920      1.00000
    193     -10.1665      1.00000
    194     -10.1226      1.00000
    195     -10.0952      1.00000
    196     -10.0566      1.00000
    197     -10.0334      1.00000
    198      -9.9950      1.00000
    199      -9.9505      1.00000
    200      -9.9073      1.00000
    201      -9.8362      1.00000
    202      -9.8138      1.00000
    203      -9.7731      1.00000
    204      -9.7675      1.00000
    205      -9.2570      1.00000
    206      -9.0577      1.00000
    207      -8.9873      1.00000
    208      -8.9579      1.00000
    209      -8.9160      1.00000
    210      -8.8863      1.00000
    211      -8.8291      1.00000
    212      -8.8225      1.00000
    213      -8.7956      1.00000
    214      -8.7829      1.00000
    215      -8.7642      1.00000
    216      -8.6653      1.00000
    217      -8.6171      1.00000
    218      -8.4767      1.00000
    219      -8.4174      1.00000
    220      -8.3729      1.00000
    221      -8.2190      1.00000
    222      -8.1880      1.00000
    223      -8.1315      1.00000
    224      -8.0764      1.00000
    225      -8.0370      1.00000
    226      -8.0078      1.00000
    227      -7.9865      1.00000
    228      -7.9689      1.00000
    229      -7.9634      1.00000
    230      -7.9121      1.00000
    231      -7.9038      1.00000
    232      -7.8877      1.00000
    233      -7.8594      1.00000
    234      -7.8391      1.00000
    235      -7.8217      1.00000
    236      -7.8099      1.00000
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    238      -7.7762      1.00000
    239      -7.7206      1.00000
    240      -7.7130      1.00000
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    242      -7.6858      1.00000
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    244      -7.5884      1.00000
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    250      -7.4570      1.00000
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    253      -7.3615      1.00000
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    255      -7.3218      1.00000
    256      -7.2662      1.00000
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    258      -6.9987      1.00000
    259      -6.8719      1.00000
    260      -6.8443      1.00000
    261      -6.8018      1.00000
    262      -6.7887      1.00000
    263      -6.7790      1.00000
    264      -6.7670      1.00000
    265      -6.7568      1.00000
    266      -6.7393      1.00000
    267      -6.7201      1.00000
    268      -6.6965      1.00000
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    270      -6.6616      1.00000
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    300      -6.0571      1.00000
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    482      -3.0090      1.00000
    483      -2.9991      1.00000
    484      -2.9879      1.00000
    485      -2.9694      1.00000
    486      -2.9657      1.00000
    487      -2.9422      1.00000
    488      -2.9209      1.00000
    489      -2.9049      1.00000
    490      -2.8939      1.00000
    491      -2.8825      1.00000
    492      -2.8705      1.00000
    493      -2.8504      1.00000
    494      -2.8462      1.00000
    495      -2.8340      1.00000
    496      -2.8323      1.00000
    497      -2.8181      1.00000
    498      -2.8071      1.00000
    499      -2.8009      1.00000
    500      -2.7923      1.00000
    501      -2.7631      1.00000
    502      -2.7598      1.00000
    503      -2.7500      1.00000
    504      -2.7418      1.00000
    505      -2.7292      1.00000
    506      -2.7205      1.00000
    507      -2.7150      1.00000
    508      -2.7067      1.00000
    509      -2.6936      1.00000
    510      -2.6678      1.00000
    511      -2.6535      1.00000
    512      -2.6382      1.00000
    513      -2.6303      1.00000
    514      -2.6177      1.00000
    515      -2.6070      1.00000
    516      -2.5816      1.00000
    517      -2.5717      1.00000
    518      -2.5594      1.00000
    519      -2.5432      1.00000
    520      -2.5376      1.00000
    521      -2.5271      1.00000
    522      -2.5227      1.00000
    523      -2.5092      1.00000
    524      -2.5026      1.00000
    525      -2.4883      1.00000
    526      -2.4792      1.00000
    527      -2.4552      1.00000
    528      -2.4479      1.00000
    529      -2.4372      1.00000
    530      -2.4289      1.00000
    531      -2.4228      1.00000
    532      -2.3912      1.00000
    533      -2.3874      1.00000
    534      -2.3743      1.00000
    535      -2.3215      1.00000
    536      -2.3116      1.00000
    537      -2.3031      1.00000
    538      -2.2908      1.00000
    539      -2.2748      1.00000
    540      -2.2367      1.00000
    541      -2.2202      1.00000
    542      -2.2002      1.00000
    543      -2.1843      1.00000
    544      -2.1534      1.00000
    545      -2.1062      1.00000
    546      -2.0872      1.00000
    547      -2.0802      1.00000
    548      -1.9974      1.00000
    549      -1.9855      1.00000
    550      -1.9313      1.00000
    551      -1.9227      1.00000
    552      -1.9017      1.00000
    553      -1.8922      1.00000
    554      -1.8859      1.00000
    555      -1.8756      1.00000
    556      -1.8505      1.00000
    557      -1.8331      1.00000
    558      -1.7814      1.00000
    559      -1.7668      1.00000
    560      -1.2428      0.50000
    561       3.9924      0.00000
    562       4.0477      0.00000
    563       4.4554      0.00000
    564       4.4953      0.00000
    565       4.6274      0.00000
    566       5.8325      0.00000
    567       7.0612      0.00000
    568       7.1425      0.00000
    569       7.1594      0.00000
    570       7.1847      0.00000
    571       7.2152      0.00000
    572       7.2544      0.00000
    573       7.3148      0.00000
    574       7.3933      0.00000
    575       7.4243      0.00000
    576       7.5376      0.00000
    577       7.5560      0.00000
    578       7.5687      0.00000
    579       7.9469      0.00000
    580       8.2904      0.00000
    581       8.3476      0.00000
    582       8.3922      0.00000
    583       8.4002      0.00000
    584       8.4247      0.00000
    585       8.4442      0.00000
    586       8.4654      0.00000
    587       8.5634      0.00000
    588       8.5746      0.00000
    589       8.6037      0.00000
    590       8.6527      0.00000
    591       8.7019      0.00000
    592       8.7856      0.00000
    593       8.8462      0.00000
    594       8.8678      0.00000
    595       8.8832      0.00000
    596       8.9869      0.00000
    597       9.0102      0.00000
    598       9.0825      0.00000
    599       9.1170      0.00000
    600       9.1259      0.00000
    601       9.1722      0.00000
    602       9.2042      0.00000
    603       9.2371      0.00000
    604       9.2473      0.00000
    605       9.2692      0.00000
    606       9.2721      0.00000
    607       9.2891      0.00000
    608       9.2960      0.00000
    609       9.3323      0.00000
    610       9.3640      0.00000
    611       9.3737      0.00000
    612       9.4001      0.00000
    613       9.4109      0.00000
    614       9.4172      0.00000
    615       9.4179      0.00000
    616       9.4385      0.00000
    617       9.4745      0.00000
    618       9.5002      0.00000
    619       9.5066      0.00000
    620       9.5447      0.00000
    621       9.5848      0.00000
    622       9.6041      0.00000
    623       9.6201      0.00000
    624       9.6405      0.00000
    625       9.6646      0.00000
    626       9.6836      0.00000
    627       9.7015      0.00000
    628       9.7298      0.00000
    629       9.7415      0.00000
    630       9.7598      0.00000
    631       9.7786      0.00000
    632       9.7866      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8159      0.00000
    636       9.8227      0.00000
    637       9.8364      0.00000
    638       9.8534      0.00000
    639       9.8711      0.00000
    640       9.8967      0.00000
    641       9.9324      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9826      0.00000
    645       9.9938      0.00000
    646      10.0655      0.00000
    647      10.0949      0.00000
    648      10.1043      0.00000
    649      10.1296      0.00000
    650      10.1333      0.00000
    651      10.1830      0.00000
    652      10.2008      0.00000
    653      10.2169      0.00000
    654      10.2398      0.00000
    655      10.2636      0.00000
    656      10.2666      0.00000
    657      10.3187      0.00000
    658      10.3237      0.00000
    659      10.3312      0.00000
    660      10.3380      0.00000
    661      10.3634      0.00000
    662      10.3655      0.00000
    663      10.3879      0.00000
    664      10.3982      0.00000
    665      10.4223      0.00000
    666      10.4327      0.00000
    667      10.5056      0.00000
    668      10.5240      0.00000
    669      10.5403      0.00000
    670      10.5601      0.00000
    671      10.5647      0.00000
    672      10.5703      0.00000
    673      10.5767      0.00000
    674      10.5991      0.00000
    675      10.6140      0.00000
    676      10.6178      0.00000
    677      10.6561      0.00000
    678      10.6765      0.00000
    679      10.6880      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7193      0.00000
    683      10.7566      0.00000
    684      10.7688      0.00000
    685      10.8142      0.00000
    686      10.8721      0.00000
    687      10.8949      0.00000
    688      10.8956      0.00000
    689      10.9188      0.00000
    690      10.9430      0.00000
    691      10.9475      0.00000
    692      10.9634      0.00000
    693      10.9707      0.00000
    694      11.0065      0.00000
    695      11.0178      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0523      0.00000
    699      11.1301      0.00000
    700      11.1789      0.00000
    701      11.1824      0.00000
    702      11.1995      0.00000
    703      11.2148      0.00000
    704      11.2258      0.00000
    705      11.2399      0.00000
    706      11.2739      0.00000
    707      11.2761      0.00000
    708      11.3137      0.00000
    709      11.3517      0.00000
    710      11.3832      0.00000
    711      11.4064      0.00000
    712      11.4177      0.00000
    713      11.4294      0.00000
    714      11.4301      0.00000
    715      11.4743      0.00000
    716      11.4879      0.00000
    717      11.5117      0.00000
    718      11.5215      0.00000
    719      11.5327      0.00000
    720      11.5405      0.00000
    721      11.5537      0.00000
    722      11.6018      0.00000
    723      11.6074      0.00000
    724      11.6355      0.00000
    725      11.6524      0.00000
    726      11.6583      0.00000
    727      11.6788      0.00000
    728      11.6945      0.00000
    729      11.7548      0.00000
    730      11.7574      0.00000
    731      11.8076      0.00000
    732      11.8199      0.00000
    733      11.8443      0.00000
    734      11.8564      0.00000
    735      11.8599      0.00000
    736      11.8617      0.00000
    737      11.8711      0.00000
    738      11.8776      0.00000
    739      11.9178      0.00000
    740      11.9319      0.00000
    741      11.9420      0.00000
    742      11.9575      0.00000
    743      11.9663      0.00000
    744      11.9728      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0215      0.00000
    748      12.0271      0.00000
    749      12.0374      0.00000
    750      12.0427      0.00000
    751      12.0627      0.00000
    752      12.0834      0.00000
    753      12.0935      0.00000
    754      12.0979      0.00000
    755      12.1295      0.00000
    756      12.1395      0.00000
    757      12.1570      0.00000
    758      12.1630      0.00000
    759      12.1734      0.00000
    760      12.2093      0.00000
    761      12.2210      0.00000
    762      12.2245      0.00000
    763      12.2353      0.00000
    764      12.2405      0.00000
    765      12.2660      0.00000
    766      12.2744      0.00000
    767      12.2998      0.00000
    768      12.3518      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.005   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.337   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.337  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.052  -0.147  -0.770  -0.058   0.135  -0.033   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.580  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.005
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.037   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.033  -0.071   0.043   0.037   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.005   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.204
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.002   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.4865: real time    156.5981
    FORNL :  cpu time      0.7135: real time      0.7179
    STRESS:  cpu time      2.0930: real time      2.1062
    FORCOR:  cpu time      0.2119: real time      0.2132
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.14508-13342.62490-14525.43025   331.53476  -222.59362   895.54124
  Hartree  8697.42986  9744.61344  8671.68536   208.02709  -169.99480   711.04611
  E(xc)   -3261.09787 -3257.02387 -3259.96180    -0.99721    -0.05642     0.28555
  Local  -10022.68931-12222.03897 -9966.05661  -534.83147   397.19265 -1602.93143
  n-local  -530.37518  -581.89839  -550.32551    13.04816     0.03669    -3.28594
  augment   651.96254   657.59503   653.55178    -3.81916     0.21656    -0.83841
  Kinetic 19621.65366 19629.99350 19621.09756   -10.54858     7.46035    -1.53103
  Fock    -3082.95688 -3078.52730 -3082.25703     0.35091    -1.31646     0.93829
  -------------------------------------------------------------------------------------
  Total     -48.99787   -52.69107   -40.47611     2.76449    10.94496    -0.77562
  in kB     -25.90227   -27.85464   -21.39732     1.46142     5.78595    -0.41002
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.899E+01 0.306E+02   -.389E+01 0.930E+01 -.301E+02   0.282E+00 -.226E+00 -.431E+00
   0.199E+01 -.590E+01 0.206E+02   -.235E+01 0.565E+01 -.201E+02   0.261E+00 0.187E+00 -.372E+00
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   0.549E+01 -.722E+02 -.937E+02   -.672E+01 0.862E+02 0.112E+03   0.992E+00 -.114E+02 -.145E+02
   0.139E+01 -.689E+02 -.875E+02   -.936E+00 0.829E+02 0.107E+03   -.356E+00 -.113E+02 -.154E+02
   0.527E+01 -.725E+02 -.886E+02   -.522E+01 0.864E+02 0.108E+03   -.306E-01 -.113E+02 -.154E+02
   0.858E+00 0.726E+02 0.916E+02   -.108E+01 -.866E+02 -.111E+03   0.174E+00 0.114E+02 0.154E+02
   -.115E+01 0.701E+02 0.876E+02   0.882E+00 -.841E+02 -.107E+03   0.206E+00 0.113E+02 0.155E+02
   0.822E+01 0.795E+02 0.987E+02   -.854E+01 -.932E+02 -.119E+03   0.248E+00 0.111E+02 0.163E+02
   -.251E+01 0.740E+02 0.896E+02   0.242E+01 -.881E+02 -.109E+03   0.642E-01 0.115E+02 0.156E+02
   -.375E+01 0.702E+02 0.902E+02   0.322E+01 -.841E+02 -.109E+03   0.421E+00 0.113E+02 0.155E+02
   -.675E+01 0.664E+02 0.786E+02   0.652E+01 -.805E+02 -.975E+02   0.181E+00 0.115E+02 0.153E+02
   -.334E+01 0.743E+02 0.930E+02   0.309E+01 -.883E+02 -.112E+03   0.191E+00 0.113E+02 0.156E+02
   -.372E+01 0.758E+02 0.883E+02   0.588E+01 -.880E+02 -.108E+03   -.174E+01 0.989E+01 0.161E+02
   0.120E+02 0.706E+01 -.146E+03   -.171E+02 -.740E+01 0.171E+03   0.414E+01 0.270E+00 -.204E+02
   0.205E+02 -.463E+00 -.156E+03   -.259E+02 0.106E+01 0.181E+03   0.442E+01 -.499E+00 -.200E+02
   0.801E+01 0.145E+02 -.140E+03   -.136E+02 -.157E+02 0.165E+03   0.451E+01 0.968E+00 -.203E+02
   0.102E+02 0.119E+02 -.151E+03   -.157E+02 -.129E+02 0.175E+03   0.447E+01 0.812E+00 -.199E+02
   0.845E+01 0.798E+01 -.145E+03   -.128E+02 -.806E+01 0.170E+03   0.353E+01 0.569E-01 -.199E+02
   0.852E+01 0.693E+01 -.148E+03   -.131E+02 -.737E+01 0.174E+03   0.372E+01 0.359E+00 -.204E+02
   0.129E+02 0.981E+01 -.144E+03   -.178E+02 -.107E+02 0.169E+03   0.403E+01 0.742E+00 -.200E+02
   0.150E+02 0.105E+02 -.150E+03   -.204E+02 -.115E+02 0.175E+03   0.437E+01 0.805E+00 -.202E+02
   0.982E+00 -.150E+02 0.150E+03   0.432E+01 0.161E+02 -.175E+03   -.430E+01 -.910E+00 0.202E+02
   -.892E+01 -.862E+01 0.146E+03   0.139E+02 0.990E+01 -.171E+03   -.402E+01 -.103E+01 0.202E+02
   -.117E+02 -.434E+01 0.148E+03   0.171E+02 0.460E+01 -.173E+03   -.437E+01 -.197E+00 0.203E+02
   -.142E+02 -.811E+01 0.150E+03   0.198E+02 0.851E+01 -.175E+03   -.450E+01 -.324E+00 0.203E+02
   -.255E+02 -.196E+02 0.152E+03   0.296E+02 0.210E+02 -.177E+03   -.339E+01 -.111E+01 0.203E+02
   -.134E+02 -.705E+01 0.144E+03   0.187E+02 0.834E+01 -.169E+03   -.429E+01 -.104E+01 0.202E+02
   -.129E+02 -.654E+01 0.147E+03   0.179E+02 0.694E+01 -.172E+03   -.404E+01 -.315E+00 0.202E+02
   -.132E+02 -.117E+02 0.146E+03   0.184E+02 0.118E+02 -.171E+03   -.421E+01 -.330E-01 0.203E+02
   -.103E+03 0.384E+02 -.587E+01   0.123E+03 -.448E+02 0.937E+01   -.161E+02 0.522E+01 -.282E+01
   -.106E+03 0.407E+02 -.893E+01   0.126E+03 -.473E+02 0.124E+02   -.162E+02 0.534E+01 -.283E+01
   -.676E+02 0.126E+03 0.442E+02   0.884E+02 -.134E+03 -.416E+02   -.170E+02 0.622E+01 -.215E+01
   -.109E+03 0.418E+02 -.508E+01   0.129E+03 -.487E+02 0.864E+01   -.162E+02 0.560E+01 -.287E+01
   -.109E+03 0.412E+02 -.432E+01   0.129E+03 -.477E+02 0.773E+01   -.163E+02 0.527E+01 -.275E+01
   -.107E+03 0.425E+02 -.907E+01   0.127E+03 -.491E+02 0.125E+02   -.163E+02 0.536E+01 -.277E+01
   -.111E+03 0.443E+02 -.464E+01   0.131E+03 -.512E+02 0.808E+01   -.167E+02 0.558E+01 -.278E+01
   -.109E+03 0.447E+02 -.626E+01   0.129E+03 -.507E+02 0.951E+01   -.162E+02 0.482E+01 -.261E+01
   0.116E+03 -.469E+02 0.217E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.472E+01 0.247E+01
   0.109E+03 -.356E+02 0.461E+01   -.129E+03 0.418E+02 -.822E+01   0.162E+02 -.508E+01 0.292E+01
   0.108E+03 -.395E+02 0.718E+01   -.128E+03 0.461E+02 -.105E+02   0.163E+02 -.538E+01 0.269E+01
   0.107E+03 -.431E+02 0.608E+01   -.127E+03 0.495E+02 -.961E+01   0.163E+02 -.518E+01 0.285E+01
   0.105E+03 -.445E+02 0.942E+01   -.125E+03 0.512E+02 -.129E+02   0.163E+02 -.546E+01 0.283E+01
   0.105E+03 -.391E+02 0.107E+01   -.125E+03 0.464E+02 -.434E+01   0.161E+02 -.599E+01 0.263E+01
   0.106E+03 -.412E+02 0.599E+01   -.127E+03 0.478E+02 -.931E+01   0.163E+02 -.534E+01 0.269E+01
   0.104E+03 -.464E+02 0.440E+01   -.124E+03 0.530E+02 -.796E+01   0.161E+02 -.534E+01 0.287E+01
   -.682E+02 -.564E+02 0.744E+02   0.823E+02 0.626E+02 -.881E+02   -.114E+02 -.502E+01 0.111E+02
   -.722E+02 -.475E+02 0.731E+02   0.860E+02 0.538E+02 -.865E+02   -.112E+02 -.517E+01 0.108E+02
   -.729E+02 -.358E+02 0.721E+02   0.869E+02 0.431E+02 -.858E+02   -.113E+02 -.585E+01 0.112E+02
   -.738E+02 -.485E+02 0.777E+02   0.872E+02 0.555E+02 -.911E+02   -.109E+02 -.569E+01 0.109E+02
   -.762E+02 -.523E+02 0.739E+02   0.899E+02 0.587E+02 -.871E+02   -.111E+02 -.518E+01 0.106E+02
   -.759E+02 -.452E+02 0.741E+02   0.899E+02 0.516E+02 -.878E+02   -.113E+02 -.522E+01 0.111E+02
   -.733E+02 -.447E+02 0.716E+02   0.871E+02 0.514E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.515E+02 0.779E+02   0.881E+02 0.588E+02 -.913E+02   -.114E+02 -.592E+01 0.108E+02
   0.783E+02 0.456E+02 -.725E+02   -.925E+02 -.522E+02 0.861E+02   0.115E+02 0.539E+01 -.110E+02
   0.885E+02 0.488E+02 -.767E+02   -.102E+03 -.557E+02 0.888E+02   0.111E+02 0.562E+01 -.987E+01
   0.735E+02 0.510E+02 -.732E+02   -.875E+02 -.577E+02 0.867E+02   0.113E+02 0.539E+01 -.109E+02
   0.727E+02 0.490E+02 -.741E+02   -.866E+02 -.558E+02 0.874E+02   0.112E+02 0.553E+01 -.108E+02
   0.721E+02 0.462E+02 -.750E+02   -.857E+02 -.531E+02 0.886E+02   0.110E+02 0.563E+01 -.110E+02
   0.621E+02 0.456E+02 -.807E+02   -.764E+02 -.521E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.731E+02 0.477E+02 -.745E+02   -.869E+02 -.541E+02 0.879E+02   0.112E+02 0.518E+01 -.109E+02
   0.744E+02 0.454E+02 -.773E+02   -.883E+02 -.519E+02 0.909E+02   0.112E+02 0.533E+01 -.110E+02
   -.308E+02 -.203E+02 -.155E+02   0.311E+02 0.196E+02 0.161E+02   -.110E+00 0.685E+00 -.326E+00
 -----------------------------------------------------------------------------------------------
   0.891E-01 -.192E+01 0.139E+01   0.366E-12 0.263E-12 0.220E-12   0.365E+00 0.118E+01 -.984E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60244      2.73078      4.97260         0.002157      0.009496     -0.006825
      1.60780     -1.00094     11.88589        -0.001801     -0.000976      0.002159
      1.86330     10.10995      4.95479         0.008782     -0.003471      0.000949
     -0.22996      6.48210     11.87429        -0.008212     -0.004310      0.000510
     10.92791      2.64910      4.99017         0.001419     -0.000119      0.000730
      8.95244     -0.95930     11.84914         0.002899      0.007067     -0.004193
      9.09636     10.12619      4.99157        -0.006215     -0.003641      0.001549
      7.21178      6.45951     11.84254         0.011029     -0.004470      0.002181
     -0.06789      1.22600      1.92296        -0.002532     -0.003475      0.004607
     -2.03746     -2.43350      8.79694         0.000514      0.000720      0.000099
     -1.86911      8.70421      1.87777         0.000585     -0.001830      0.001539
     -3.84679      5.08520      8.77558         0.002053     -0.000154     -0.002799
      7.27424      1.22775      1.92046         0.002055      0.000142      0.001394
      5.29649     -2.40699      8.82189         0.001044      0.000382      0.002948
      5.47023      8.73340      1.89069         0.000768     -0.000507     -0.001354
      3.48390      5.01764      8.76831         0.001747     -0.008072      0.003316
      1.85048     -5.25452     12.34469        -0.002588     -0.001629      0.004115
      2.03425      5.95058      5.47035         0.000075      0.000729     -0.000269
      0.05594      2.29420     12.33812         0.000491      0.000281     -0.000694
     11.18745     -1.59389      5.45724         0.000486      0.001287     -0.000808
      9.20381     -5.19812     12.34795        -0.000405      0.001355      0.000246
      9.36321      5.93601      5.46125         0.000787     -0.000021     -0.000885
      7.38003      2.28289     12.34163        -0.000492      0.000386     -0.000797
     -0.29703      5.45013      1.41635         0.000307     -0.001547     -0.001485
     -2.27882      1.81206      8.29941         0.001037     -0.000664      0.000614
     -2.12754     12.95635      1.38614        -0.002803     -0.002422     -0.002019
     -4.09192      9.30155      8.30044        -0.000033      0.000713      0.000521
      7.02104      5.44427      1.42775        -0.000519     -0.000772      0.000504
      5.04397      1.78325      8.30102         0.001554     -0.001742     -0.001836
      5.22448     12.96473      1.41854        -0.001730     -0.000080     -0.000424
      3.24032      9.36274      8.26821         0.000662      0.003328      0.000470
      3.82951      5.39958      1.17302         0.005225     -0.003601      0.003369
      1.84229      1.76358      8.06116         0.004008      0.003481     -0.003401
      2.02895     12.89937      1.17092        -0.002546     -0.000789      0.001138
      0.03156      9.28807      8.04191         0.001782      0.001816      0.005429
     11.15990      5.39713      1.16898         0.001226      0.000419     -0.001040
      9.18639      1.74846      8.06190         0.001959      0.002798     -0.000322
      9.34410     12.91607      1.16171        -0.001994      0.000452     -0.002534
      7.36818      9.24463      8.05971        -0.000653      0.000896      0.000254
     -0.28743     -1.50745      5.71769         0.002323      0.002778     -0.002550
     -2.26881     -5.17048     12.56663        -0.000800     -0.001131      0.001978
     -2.09410      5.99107      5.70352         0.005961      0.003644     -0.002194
     -4.07466      2.33629     12.58277        -0.000048     -0.001333     -0.000418
      7.11649     -1.53025      5.71530         0.001309      0.001712      0.001660
      5.03039     -5.17043     12.60394         0.000204      0.001144     -0.000445
      5.22881      5.98497      5.71245        -0.002244     -0.002101      0.001137
      3.24873      2.34041     12.58100         0.000225      0.000822     -0.003728
      3.77000      2.42797      1.05903        -0.002447     -0.001358      0.001825
      1.74518     -1.22407      8.02993         0.001360     -0.000421     -0.000641
      1.97522      9.92462      1.07290        -0.001090      0.000264      0.001605
     -0.01642      6.29915      7.95653        -0.001327     -0.000564     -0.002638
     11.09633      2.40138      1.08238        -0.000460      0.000939     -0.000331
      9.17175     -1.22974      7.96651         0.002978      0.002330      0.000479
      9.30240      9.92716      1.07372        -0.000715      0.000924     -0.001447
      7.31479      6.26843      7.95565        -0.000217     -0.001147      0.000821
     -0.23090      1.47030      5.80870        -0.001989      0.001142      0.002816
     -2.22308     -2.18956     12.67816        -0.000282     -0.002044     -0.000289
     -2.04839      8.96958      5.80589         0.003395      0.002837      0.000655
     -4.02382      5.31327     12.67706        -0.000549     -0.000199     -0.001430
      7.09141      1.45131      5.81460         0.002149      0.000006     -0.000556
      5.09890     -2.19296     12.69112        -0.000444      0.001175      0.000296
      5.29477      8.96885      5.79822        -0.010415     -0.000103      0.007874
      3.29070      5.31749     12.68178        -0.002592     -0.000462     -0.002131
      3.61907     -0.19698      2.67267        -0.000630      0.003589     -0.005929
      1.63080     -3.85311      9.63808        -0.002397     -0.000504      0.005602
      1.83287      7.31770      2.74318         0.000494     -0.001242     -0.000102
     -0.15095      3.69214      9.62319         0.001255     -0.001136     -0.001156
     10.95631     -0.20588      2.74571        -0.000589      0.002378     -0.000608
      8.98408     -3.84037      9.60562         0.000910      0.002848     -0.000641
      9.15732      7.31535      2.74294        -0.010333     -0.001108     -0.005005
      7.17443      3.65748      9.62448        -0.003732      0.000297     -0.002213
     -0.09182      4.07519      4.13615         0.000493      0.001822     -0.000471
     -2.07509      0.42263     11.01241         0.000865     -0.000030      0.001991
     -1.95467     11.56669      4.10599         0.001061      0.000569     -0.002780
     -3.87958      7.92404     11.01230        -0.000082     -0.001113      0.000459
      7.22735      4.06277      4.14463         0.001071      0.000248     -0.000060
      5.24724      0.41397     11.02038         0.001577     -0.000248     -0.001861
      5.48055     11.57354      4.12514        -0.002502     -0.000145     -0.000083
      3.40062      7.93267     11.02975        -0.000395      0.000979      0.001458
     -1.79938     -1.97683      5.84069        -0.000595     -0.000655     -0.002922
     -3.79783     -5.62004     12.70016        -0.000188      0.000519     -0.000413
     -3.61909      5.54762      5.84142        -0.000620      0.002301     -0.000747
     -5.60169      1.89605     12.71907        -0.000487     -0.000879     -0.001065
      5.59920     -2.02143      5.87534         0.001456      0.003494      0.003573
      3.51628     -5.63682     12.73567        -0.000976     -0.000596      0.004058
      3.70008      5.54744      5.85343         0.000854     -0.000554     -0.001590
      1.72297      1.90016     12.71892         0.000891      0.000065     -0.001470
      5.35579      5.83886      1.03807        -0.001482     -0.002792      0.001688
      3.37592      2.17810      7.92416         0.000646     -0.000697     -0.000747
      3.55229     13.34694      1.04584        -0.002346      0.000166      0.001532
      1.56769      9.71051      7.91417        -0.000381      0.003663      0.005148
     12.68560      5.84080      1.03290         0.000666      0.001242     -0.001561
     10.70596      2.20762      7.91209         0.000983      0.000198     -0.000868
     10.86752     13.36594      1.00846        -0.002047      0.001346     -0.003107
      8.89144      9.69133      7.92515         0.000015     -0.000225     -0.001249
      3.88542      1.36518      2.28898        -0.004706     -0.003191      0.003950
      1.83450     -2.26311      9.26528        -0.003330     -0.001756      0.001857
      2.10078      8.88238      2.31224         0.001320     -0.001923     -0.001828
      0.10279      5.26408      9.20408         0.000175     -0.000453     -0.001226
     11.22374      1.36208      2.31943        -0.000140      0.000171      0.000204
      9.28482     -2.28215      9.20163         0.005066      0.004086      0.000533
      9.41977      8.88239      2.31230        -0.000392      0.000449     -0.001410
      7.44072      5.22150      9.19136         0.000934      0.002579     -0.001499
     -0.34826      2.50833      4.56590        -0.002222      0.002001      0.001212
     -2.34053     -1.14364     11.44188         0.002186     -0.001761      0.001773
     -2.18686     10.01738      4.56115         0.002320      0.002287      0.001271
     -4.15964      6.36316     11.44625        -0.000132     -0.002047     -0.001257
      6.96606      2.49612      4.57735         0.001420      0.000215     -0.001076
      4.97373     -1.14988     11.45297        -0.000627      0.000070     -0.000197
      5.18759     10.01413      4.55977         0.000073      0.000384     -0.000712
      3.17782      6.37508     11.43761        -0.003057      0.001191     -0.002030
      5.03283      2.33057      0.11037        -0.003810     -0.004233      0.006316
      3.05163     -1.34263      7.11651        -0.001346     -0.006304      0.000139
      3.23454      9.86141      0.11089        -0.000340      0.000577     -0.000694
      1.25184      6.22370      7.00366         0.000055     -0.000090      0.001855
     12.34593      2.28670      0.09973        -0.001505      0.000289      0.000202
     10.41958     -1.32638      6.99575         0.003425      0.002991     -0.000163
     10.56436      9.84537      0.11565        -0.000289      0.001274     -0.000598
      8.56995      6.20028      6.98952         0.000844      0.000268     -0.000411
     -1.48878      1.54668      6.76967         0.002116     -0.001027     -0.000091
     -3.48437     -2.12108     13.63973        -0.002248     -0.003928     -0.002070
     -3.30489      9.05036      6.76653         0.000936      0.002176      0.002190
     -5.28911      5.38406     13.63287        -0.000637     -0.002118     -0.001853
      5.82172      1.50996      6.76578         0.002565     -0.003192     -0.001489
      3.84573     -2.12391     13.65874         0.000985      0.001801     -0.000288
      4.02638      9.06418      6.75313         0.002940      0.000313     -0.001121
      2.02913      5.41391     13.63369        -0.000303     -0.001595     -0.001577
      4.85395     -1.08537      2.12047        -0.003049     -0.001364      0.001413
      2.87746     -4.67452      8.97494        -0.003342     -0.000645      0.007819
      3.05910      6.44385      2.12236         0.001415     -0.002542      0.002153
      1.08737      2.83868      8.98873         0.001573     -0.002376      0.000530
     12.18325     -1.07368      2.11510         0.001130      0.000233     -0.000461
     10.19322     -4.74675      9.00855         0.000895      0.001443     -0.001004
     10.38414      6.43913      2.11778        -0.000090     -0.000342      0.000075
      8.40525      2.78229      9.01432         0.002982      0.001773     -0.001063
     -1.32251      4.94438      4.75607        -0.000632      0.004075     -0.001247
     -3.30742      1.28754     11.63610        -0.000535     -0.003767      0.000728
     -3.09688     12.49107      4.77116         0.001475      0.002566     -0.000440
     -5.10215      8.81246     11.62701         0.000169     -0.002274      0.003520
      5.99416      4.92996      4.76872        -0.000331     -0.000189     -0.000476
      4.02188      1.29593     11.63320        -0.000012      0.002110     -0.004553
      4.27872     12.47458      4.75569        -0.001780     -0.002811     -0.000008
      2.20656      8.81292     11.65289        -0.003324      0.000593      0.003725
      3.68636     -0.20762      4.29747        -0.004602     -0.002828      0.002451
      1.73377     -3.92548     11.22992        -0.004788      0.001345      0.004290
      1.91930      7.27936      4.34299        -0.001494      0.000936     -0.000245
     -0.06097      3.63294     11.22085         0.000284     -0.000040     -0.001130
     11.04422     -0.25922      4.34207        -0.000548      0.000566     -0.001139
      9.03392     -3.90765     11.20750        -0.000811      0.001170     -0.000802
      9.24557      7.27062      4.34107         0.001653      0.000646      0.000231
      7.25127      3.61905     11.22386         0.000804     -0.000235     -0.000416
     -0.17417      4.11558      2.53677        -0.000073     -0.001412      0.000261
     -2.15719      0.47404      9.41455         0.000202     -0.001190     -0.000354
     -2.02466     11.62892      2.51778        -0.005739     -0.003091     -0.001602
     -3.95977      7.96531      9.41491        -0.001158     -0.000409     -0.000084
      7.13651      4.10745      2.54638         0.000542      0.000286      0.000927
      5.16636      0.45056      9.42089         0.002025     -0.001419     -0.001372
      5.37890     11.62593      2.52899        -0.002104      0.000413      0.000756
      3.40097      8.03786      9.43168         0.002066      0.005500      0.003022
      3.66880      3.88903      1.75860        -0.001393     -0.003033      0.003426
      1.65409      0.26370      8.66806         0.000396     -0.003890     -0.002015
      1.85937     11.39742      1.76264        -0.000841     -0.001702     -0.000700
     -0.13167      7.78115      8.62791         0.001222      0.000311      0.000147
     11.01619      3.88038      1.74377         0.002699      0.001421      0.000396
      9.06140      0.23803      8.65246         0.002201      0.003053     -0.000289
      9.19778     11.40756      1.74462        -0.001358      0.000770     -0.001874
      7.20189      7.73891      8.64812        -0.000294      0.000836     -0.000711
     -0.12201     -0.00565      5.12670         0.000337     -0.001076      0.000548
     -2.12050     -3.66161     11.98521         0.002566     -0.002318      0.000510
     -1.93291      7.50277      5.11963         0.001626      0.002854      0.001324
     -3.90813      3.84355     11.99541         0.000523     -0.001802     -0.000952
      7.20798     -0.02181      5.12523         0.004945      0.000142     -0.001275
      5.20087     -3.67157     12.00930        -0.000940     -0.000197      0.000500
      5.38833      7.49288      5.12580         0.001244      0.000188     -0.000022
      3.40247      3.85270     11.99263        -0.001139      0.000442     -0.003703
      1.31273      4.54410      4.73226        -0.000540      0.000405     -0.001699
     -0.66938      0.88820     11.60536        -0.001045     -0.001406     -0.001964
     -0.49555     11.99655      4.67618         0.001877      0.001091     -0.007623
     -2.47072      8.37397     11.61117        -0.000775     -0.000853     -0.000468
      8.63587      4.52910      4.72932         0.000515      0.001074      0.000859
      6.65729      0.87421     11.60769         0.000689      0.001031     -0.000243
      6.89259     12.02123      4.71666        -0.001854      0.000707      0.000910
      4.83867      8.41246     11.59495        -0.001620      0.000450      0.003576
      2.20953     -0.67707      2.12403        -0.003821     -0.003500      0.000616
      0.23397     -4.33207      9.03889        -0.003164     -0.000015      0.004880
      0.42417      6.85521      2.15489         0.002373     -0.001257     -0.000282
     -1.55422      3.21952      9.03233         0.000813     -0.000598     -0.000917
      9.54759     -0.66297      2.15220         0.000157     -0.000549     -0.001197
      7.56837     -4.27963      9.01067         0.003271      0.006322     -0.003579
      7.74725      6.85084      2.15947         0.002677      0.001789      0.001936
      5.76844      3.19228      9.02962         0.003068     -0.002145     -0.002370
      1.17147      1.77021      6.57700         0.000965      0.002173     -0.000385
     -0.82477     -1.88823     13.45249        -0.002747     -0.003390      0.000303
     -0.64688      9.31153      6.55897        -0.000015      0.002806      0.003353
     -2.63005      5.63219     13.45439        -0.001575     -0.001702     -0.000127
      8.48613      1.75728      6.59003         0.002290      0.002722     -0.001006
      6.50485     -1.89000     13.44962         0.001665      0.000245     -0.000915
      6.68498      9.27218      6.58159         0.001590      0.000912      0.000106
      4.68631      5.64921     13.44173        -0.001875      0.000606     -0.001065
      2.37225      2.11301      0.29250        -0.003508     -0.002988      0.001610
      0.39006     -1.53446      7.19747        -0.001265     -0.001287     -0.000248
      0.57537      9.61639      0.30544        -0.001268     -0.002204     -0.000060
     -1.40751      5.97744      7.18103         0.000495      0.001119     -0.001354
      9.69757      2.09451      0.31434        -0.000755      0.002314      0.001441
      7.77706     -1.54032      7.19673         0.004069      0.002351      0.000345
      7.90330      9.62633      0.30037         0.001160      0.000790     -0.004224
      5.91127      5.96262      7.19166         0.000557     -0.000839     -0.000117
      3.85310     -1.58122      5.49212         0.000856     -0.002508      0.001023
 -----------------------------------------------------------------------------------
    total drift:                               -0.036763     -0.068630     -0.035322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19381731 eV

  energy  without entropy=    -2095.16560783  energy(sigma->0) =    -2095.17971257

 d Force = 0.5769622E-04[ 0.488E-04, 0.666E-04]  d Energy = 0.5760118E-04 0.950E-07
 d Force =-0.9139069E-02[-0.918E-02,-0.910E-02]  d Ewald  =-0.9138960E-02-0.108E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9380: real time      2.9531


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.160E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2077
 eigenvalue spectrum of G is  6.2548  0.0937  0.2747


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0912
    FEWALD:  cpu time      0.0123: real time      0.0124
    ORTHCH:  cpu time      0.7316: real time      0.7366
    POTLOK:  cpu time      2.9265: real time      2.9418
    EDDIAG:  cpu time     82.8146: real time     83.3807
    CHARGE:  cpu time      0.2579: real time      0.2595
 writing wavefunctions
     LOOP+:  cpu time   1509.1490: real time   1526.7576


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2457
    SETDIJ:  cpu time      2.6863: real time      2.7009
    TRIAL :  cpu time     85.4330: real time     86.0233
    CORREC:  cpu time     86.3169: real time     86.9109
    CHARGE:  cpu time      0.2577: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    174.9530: real time    176.1551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8401012E-03  (-0.7324437E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859101 magnetization       3.5726336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.73937582
  -exchange      EXHF   =      4799.99060852
  -V(xc)+E(xc)   XCENC  =      1967.01490381
  PAW double counting   =    318910.06899681  -318032.55881983
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19206893
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19297632 eV

  energy without entropy =    -2095.16476684  energy(sigma->0) =    -2095.17887158
  exchange ACFDT corr.  =        -0.62458978  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2458
    SETDIJ:  cpu time      2.6922: real time      2.7068
    TRIAL :  cpu time     85.4014: real time     85.9927
    CORREC:  cpu time     86.3228: real time     86.9221
    CHARGE:  cpu time      0.2577: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    174.9194: real time    176.1303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7339917E-03  (-0.1448347E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859341 magnetization       3.5726486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.74590159
  -exchange      EXHF   =      4799.99107646
  -V(xc)+E(xc)   XCENC  =      1967.01510162
  PAW double counting   =    318910.77898822  -318033.26822925
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18752490
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19371031 eV

  energy without entropy =    -2095.16550083  energy(sigma->0) =    -2095.17960557
  exchange ACFDT corr.  =        -0.62464472  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2435: real time      0.2452
    SETDIJ:  cpu time      2.6912: real time      2.7062
    TRIAL :  cpu time     85.3034: real time     85.8645
    CORREC:  cpu time     86.3639: real time     86.9535
    CHARGE:  cpu time      0.2566: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    174.8598: real time    176.0411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448750E-03  (-0.2402467E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859381 magnetization       3.5726446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.74679645
  -exchange      EXHF   =      4799.99083518
  -V(xc)+E(xc)   XCENC  =      1967.01498838
  PAW double counting   =    318910.44346785  -318032.93331749
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18581179
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19385519 eV

  energy without entropy =    -2095.16564571  energy(sigma->0) =    -2095.17975045
  exchange ACFDT corr.  =        -0.62463723  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2440
    SETDIJ:  cpu time      2.6933: real time      2.7083
    TRIAL :  cpu time     85.5110: real time     86.1055
    CORREC:  cpu time     86.3209: real time     86.9266
    CHARGE:  cpu time      0.2552: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    175.0342: real time    176.2556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2393515E-04  (-0.5490660E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859379 magnetization       3.5726477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.74652552
  -exchange      EXHF   =      4799.99097801
  -V(xc)+E(xc)   XCENC  =      1967.01503335
  PAW double counting   =    318910.20498252  -318032.69455935
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18656726
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19387912 eV

  energy without entropy =    -2095.16566964  energy(sigma->0) =    -2095.17977438
  exchange ACFDT corr.  =        -0.62463241  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2447: real time      0.2463
    SETDIJ:  cpu time      2.6866: real time      2.7014
    TRIAL :  cpu time     85.4972: real time     86.0698
    CORREC:  cpu time     86.3470: real time     86.9460
    CHARGE:  cpu time      0.2560: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    175.0325: real time    176.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5444004E-05  (-0.1460261E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859427 magnetization       3.5726519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.74756099
  -exchange      EXHF   =      4799.99111993
  -V(xc)+E(xc)   XCENC  =      1967.01508575
  PAW double counting   =    318910.29884444  -318032.78838632
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18576650
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19388457 eV

  energy without entropy =    -2095.16567509  energy(sigma->0) =    -2095.17977983
  exchange ACFDT corr.  =        -0.62463471  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2461
    SETDIJ:  cpu time      2.6887: real time      2.7031
    TRIAL :  cpu time     85.3030: real time     85.8903
    CORREC:  cpu time     86.4141: real time     87.0108
    CHARGE:  cpu time      0.2566: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    174.9080: real time    176.1209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422071E-05  (-0.5035434E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859442 magnetization       3.5726534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.74709987
  -exchange      EXHF   =      4799.99112928
  -V(xc)+E(xc)   XCENC  =      1967.01508270
  PAW double counting   =    318910.45987382  -318032.94948640
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18616464
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19388599 eV

  energy without entropy =    -2095.16567651  energy(sigma->0) =    -2095.17978125
  exchange ACFDT corr.  =        -0.62463657  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2447
    SETDIJ:  cpu time      2.6932: real time      2.7080
    TRIAL :  cpu time     85.3903: real time     85.9635
    CORREC:  cpu time     86.1994: real time     86.7881
    EDDIAG:  cpu time     83.0614: real time     83.6248
    CHARGE:  cpu time      0.3052: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time    257.8936: real time    259.6489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4824933E-06  (-0.2041177E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859427 magnetization       3.5726539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.52673049
  -Hartree energ DENC   =    -27113.74685505
  -exchange      EXHF   =      4799.99115905
  -V(xc)+E(xc)   XCENC  =      1967.01508346
  PAW double counting   =    318910.55403816  -318033.04366248
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18641552
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19388647 eV

  energy without entropy =    -2095.16567699  energy(sigma->0) =    -2095.17978173
  exchange ACFDT corr.  =        -0.62463750  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9513


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0990       3  -5.2820       4  -5.1665       5  -5.1301
       6  -5.1741       7  -5.1358       8  -5.2684       9  -5.2535      10  -5.1524
      11  -5.1705      12  -5.0967      13  -5.1924      14  -5.2072      15  -5.1156
      16  -5.2711      17 -70.7256      18 -70.7507      19 -70.6996      20 -70.7309
      21 -71.1981      22 -70.6962      23 -70.7080      24 -70.7333      25 -70.6933
      26 -70.8881      27 -70.7349      28 -70.7023      29 -70.7408      30 -70.7821
      31 -71.0751      32 -81.9821      33 -82.0308      34 -82.0864      35 -82.0961
      36 -82.0049      37 -81.9672      38 -82.0275      39 -82.0201      40 -82.0961
      41 -82.0780      42 -81.9731      43 -81.9524      44 -82.0671      45 -82.1517
      46 -81.9923      47 -81.9823      48 -82.0568      49 -82.1335      50 -81.9677
      51 -81.9912      52 -82.1384      53 -81.9938      54 -81.9562      55 -81.9630
      56 -81.9812      57 -81.9793      58 -82.0870      59 -82.0173      60 -82.0016
      61 -81.9869      62 -82.0459      63 -82.1243      64 -82.0189      65 -81.6575
      66 -81.6298      67 -81.6220      68 -81.6586      69 -81.8189      70 -81.6090
      71 -81.6231      72 -81.6288      73 -81.5797      74 -82.0561      75 -81.6585
      76 -81.6192      77 -81.6252      78 -81.6654      79 -82.2767      80 -63.4560
      81 -63.6217      82 -63.3790      83 -63.3931      84 -63.8156      85 -63.5164
      86 -63.4361      87 -63.3832      88 -63.3966      89 -63.4491      90 -63.4795
      91 -63.5996      92 -63.4219      93 -63.3804      94 -63.4970      95 -63.4274
      96 -64.5092      97 -64.3288      98 -64.2411      99 -64.2368     100 -64.3107
     101 -64.3612     102 -64.2162     103 -64.2354     104 -64.2426     105 -64.2106
     106 -64.5575     107 -64.2752     108 -64.2423     109 -64.2479     110 -64.2957
     111 -64.6574     112 -63.3808     113 -63.8627     114 -63.2991     115 -63.3433
     116 -63.7159     117 -63.3465     118 -63.2938     119 -63.2977     120 -63.3070
     121 -63.3306     122 -63.3746     123 -63.4167     124 -63.3500     125 -63.3080
     126 -63.4856     127 -63.4041     128 -64.3891     129 -64.1979     130 -64.1217
     131 -64.1490     132 -64.1594     133 -64.2379     134 -64.1235     135 -64.1093
     136 -64.1116     137 -64.0846     138 -64.4294     139 -64.1868     140 -64.1302
     141 -64.1176     142 -64.2087     143 -64.5627     144 -64.2933     145 -63.1039
     146 -63.1173     147 -63.0825     148 -63.1143     149 -63.4457     150 -63.0640
     151 -63.0963     152 -63.1040     153 -63.0487     154 -63.4012     155 -63.1064
     156 -63.0790     157 -63.1019     158 -63.1293     159 -64.0917     160 -64.1843
     161 -64.2617     162 -64.1780     163 -64.1756     164 -64.2212     165 -64.1470
     166 -64.1371     167 -64.1534     168 -64.2011     169 -64.1696     170 -64.1644
     171 -64.1307     172 -64.2164     173 -64.2179     174 -64.1584     175 -64.2005
     176 -63.1006     177 -63.0389     178 -64.3554     179 -63.1257     180 -63.0618
     181 -63.0774     182 -63.1190     183 -64.5843     184 -63.3965     185 -63.1052
     186 -63.0893     187 -63.0598     188 -63.1170     189 -63.3463     190 -63.0512
     191 -63.1012     192 -64.2407     193 -64.2136     194 -64.3059     195 -64.2945
     196 -64.2201     197 -64.2146     198 -64.2638     199 -64.3063     200 -64.3000
     201 -64.3761     202 -64.1938     203 -64.2018     204 -64.3705     205 -64.2798
     206 -64.1934     207 -64.2098     208 -42.6984



 E-fermi :  -1.2428     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2244197322

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8140      1.00000
      2     -23.7508      1.00000
      3     -23.7174      1.00000
      4     -23.6964      1.00000
      5     -23.5926      1.00000
      6     -23.5836      1.00000
      7     -23.5555      1.00000
      8     -23.5507      1.00000
      9     -23.4647      1.00000
     10     -23.3744      1.00000
     11     -23.3374      1.00000
     12     -23.2872      1.00000
     13     -23.2708      1.00000
     14     -23.2542      1.00000
     15     -23.2466      1.00000
     16     -23.2255      1.00000
     17     -23.0491      1.00000
     18     -23.0282      1.00000
     19     -23.0119      1.00000
     20     -22.9970      1.00000
     21     -22.9893      1.00000
     22     -22.9838      1.00000
     23     -22.9622      1.00000
     24     -22.9581      1.00000
     25     -22.9518      1.00000
     26     -22.9458      1.00000
     27     -22.9308      1.00000
     28     -22.9266      1.00000
     29     -22.7008      1.00000
     30     -22.6197      1.00000
     31     -22.5770      1.00000
     32     -22.5492      1.00000
     33     -22.4483      1.00000
     34     -22.3987      1.00000
     35     -22.3677      1.00000
     36     -22.3445      1.00000
     37     -22.3393      1.00000
     38     -22.3364      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2981      1.00000
     42     -22.2894      1.00000
     43     -22.2751      1.00000
     44     -22.2613      1.00000
     45     -22.1371      1.00000
     46     -21.9729      1.00000
     47     -21.9370      1.00000
     48     -21.9065      1.00000
     49     -21.8617      1.00000
     50     -21.8562      1.00000
     51     -21.8528      1.00000
     52     -21.8283      1.00000
     53     -21.8204      1.00000
     54     -21.8177      1.00000
     55     -21.8156      1.00000
     56     -21.8136      1.00000
     57     -21.8062      1.00000
     58     -21.8004      1.00000
     59     -21.7975      1.00000
     60     -21.7908      1.00000
     61     -21.7859      1.00000
     62     -21.7786      1.00000
     63     -21.7607      1.00000
     64     -21.7540      1.00000
     65     -21.7495      1.00000
     66     -21.7439      1.00000
     67     -21.7378      1.00000
     68     -21.5974      1.00000
     69     -21.5801      1.00000
     70     -21.5161      1.00000
     71     -21.4933      1.00000
     72     -21.4787      1.00000
     73     -21.4468      1.00000
     74     -21.4340      1.00000
     75     -21.4121      1.00000
     76     -21.4003      1.00000
     77     -21.3826      1.00000
     78     -21.3716      1.00000
     79     -21.3641      1.00000
     80     -21.3557      1.00000
     81     -21.3243      1.00000
     82     -21.3161      1.00000
     83     -21.2886      1.00000
     84     -21.2857      1.00000
     85     -21.2778      1.00000
     86     -21.2650      1.00000
     87     -21.2330      1.00000
     88     -21.1529      1.00000
     89     -21.1433      1.00000
     90     -21.0875      1.00000
     91     -21.0803      1.00000
     92     -21.0702      1.00000
     93     -21.0478      1.00000
     94     -21.0464      1.00000
     95     -21.0287      1.00000
     96     -21.0108      1.00000
     97     -21.0007      1.00000
     98     -20.9868      1.00000
     99     -20.9820      1.00000
    100     -20.9746      1.00000
    101     -20.9704      1.00000
    102     -20.9615      1.00000
    103     -20.9541      1.00000
    104     -20.9530      1.00000
    105     -20.9316      1.00000
    106     -20.9161      1.00000
    107     -20.9141      1.00000
    108     -20.9057      1.00000
    109     -20.8960      1.00000
    110     -20.8858      1.00000
    111     -20.8799      1.00000
    112     -20.8758      1.00000
    113     -20.8723      1.00000
    114     -20.8706      1.00000
    115     -20.8348      1.00000
    116     -20.8227      1.00000
    117     -20.7329      1.00000
    118     -20.7270      1.00000
    119     -20.6967      1.00000
    120     -20.6865      1.00000
    121     -20.6555      1.00000
    122     -20.6501      1.00000
    123     -20.5446      1.00000
    124     -20.5421      1.00000
    125     -20.5220      1.00000
    126     -20.5154      1.00000
    127     -20.4834      1.00000
    128     -20.4765      1.00000
    129     -13.5592      1.00000
    130     -13.5530      1.00000
    131     -13.5478      1.00000
    132     -13.5416      1.00000
    133     -13.5322      1.00000
    134     -13.5302      1.00000
    135     -13.5231      1.00000
    136     -13.5158      1.00000
    137     -13.5125      1.00000
    138     -13.5000      1.00000
    139     -13.4980      1.00000
    140     -13.4898      1.00000
    141     -13.4854      1.00000
    142     -13.4820      1.00000
    143     -13.4762      1.00000
    144     -13.4745      1.00000
    145     -13.4616      1.00000
    146     -13.4573      1.00000
    147     -13.4546      1.00000
    148     -13.4539      1.00000
    149     -13.4483      1.00000
    150     -13.4476      1.00000
    151     -13.4347      1.00000
    152     -13.4293      1.00000
    153     -13.4248      1.00000
    154     -13.4237      1.00000
    155     -13.4183      1.00000
    156     -13.4158      1.00000
    157     -13.4082      1.00000
    158     -13.4072      1.00000
    159     -13.3953      1.00000
    160     -13.3937      1.00000
    161     -13.3900      1.00000
    162     -13.3853      1.00000
    163     -13.3849      1.00000
    164     -13.3801      1.00000
    165     -13.3763      1.00000
    166     -13.3737      1.00000
    167     -13.3717      1.00000
    168     -13.3703      1.00000
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    170     -13.3535      1.00000
    171     -13.3506      1.00000
    172     -13.3367      1.00000
    173     -13.3344      1.00000
    174     -13.3213      1.00000
    175     -13.3049      1.00000
    176     -13.3008      1.00000
    177     -11.5752      1.00000
    178     -11.4688      1.00000
    179     -11.3958      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9544      1.00000
    183     -10.8620      1.00000
    184     -10.8372      1.00000
    185     -10.8208      1.00000
    186     -10.8029      1.00000
    187     -10.7507      1.00000
    188     -10.7170      1.00000
    189     -10.6785      1.00000
    190     -10.6041      1.00000
    191     -10.5695      1.00000
    192     -10.5217      1.00000
    193     -10.2139      1.00000
    194     -10.1581      1.00000
    195     -10.1246      1.00000
    196     -10.0999      1.00000
    197     -10.0405      1.00000
    198     -10.0013      1.00000
    199      -9.9660      1.00000
    200      -9.9625      1.00000
    201      -9.9319      1.00000
    202      -9.8330      1.00000
    203      -9.8044      1.00000
    204      -9.7730      1.00000
    205      -9.5417      1.00000
    206      -9.4752      1.00000
    207      -9.3111      1.00000
    208      -9.2647      1.00000
    209      -9.0639      1.00000
    210      -9.0366      1.00000
    211      -9.0208      1.00000
    212      -8.9317      1.00000
    213      -8.8905      1.00000
    214      -8.8440      1.00000
    215      -8.8356      1.00000
    216      -8.8077      1.00000
    217      -8.8060      1.00000
    218      -8.7818      1.00000
    219      -8.7593      1.00000
    220      -8.7439      1.00000
    221      -8.6402      1.00000
    222      -8.5754      1.00000
    223      -8.4731      1.00000
    224      -8.4029      1.00000
    225      -8.3553      1.00000
    226      -8.1984      1.00000
    227      -8.1867      1.00000
    228      -8.1424      1.00000
    229      -8.0590      1.00000
    230      -8.0354      1.00000
    231      -7.9925      1.00000
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    235      -7.9122      1.00000
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    238      -7.8620      1.00000
    239      -7.8393      1.00000
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    256      -7.4032      1.00000
    257      -7.3975      1.00000
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    259      -7.3426      1.00000
    260      -7.3319      1.00000
    261      -7.2828      1.00000
    262      -7.1978      1.00000
    263      -6.8872      1.00000
    264      -6.8550      1.00000
    265      -6.8339      1.00000
    266      -6.7999      1.00000
    267      -6.7749      1.00000
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    270      -6.7364      1.00000
    271      -6.7014      1.00000
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    275      -6.6405      1.00000
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    280      -6.5440      1.00000
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    290      -6.3143      1.00000
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    296      -6.1852      1.00000
    297      -6.1803      1.00000
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    300      -6.1270      1.00000
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    561      -1.8518      1.00000
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    565      -1.2244      0.50000
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    720      11.5344      0.00000
    721      11.5468      0.00000
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    727      11.6666      0.00000
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    729      11.7362      0.00000
    730      11.7482      0.00000
    731      11.8061      0.00000
    732      11.8121      0.00000
    733      11.8377      0.00000
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    735      11.8520      0.00000
    736      11.8551      0.00000
    737      11.8638      0.00000
    738      11.8736      0.00000
    739      11.9092      0.00000
    740      11.9249      0.00000
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    742      11.9488      0.00000
    743      11.9615      0.00000
    744      11.9654      0.00000
    745      11.9913      0.00000
    746      12.0006      0.00000
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    750      12.0387      0.00000
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    763      12.2304      0.00000
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    765      12.2435      0.00000
    766      12.2642      0.00000
    767      12.2778      0.00000
    768      12.3375      0.00000
 Fermi energy:        -1.2427955304

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7797      1.00000
      2     -23.7473      1.00000
      3     -23.7189      1.00000
      4     -23.6910      1.00000
      5     -23.5863      1.00000
      6     -23.5820      1.00000
      7     -23.5554      1.00000
      8     -23.5465      1.00000
      9     -23.4133      1.00000
     10     -23.3826      1.00000
     11     -23.3423      1.00000
     12     -23.2843      1.00000
     13     -23.2641      1.00000
     14     -23.2502      1.00000
     15     -23.2428      1.00000
     16     -23.2216      1.00000
     17     -23.0401      1.00000
     18     -23.0211      1.00000
     19     -23.0049      1.00000
     20     -22.9991      1.00000
     21     -22.9919      1.00000
     22     -22.9794      1.00000
     23     -22.9604      1.00000
     24     -22.9535      1.00000
     25     -22.9490      1.00000
     26     -22.9422      1.00000
     27     -22.9275      1.00000
     28     -22.9218      1.00000
     29     -22.6366      1.00000
     30     -22.6145      1.00000
     31     -22.5776      1.00000
     32     -22.5439      1.00000
     33     -22.4311      1.00000
     34     -22.3824      1.00000
     35     -22.3594      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3323      1.00000
     39     -22.3113      1.00000
     40     -22.3085      1.00000
     41     -22.3001      1.00000
     42     -22.2874      1.00000
     43     -22.2747      1.00000
     44     -22.2527      1.00000
     45     -21.9642      1.00000
     46     -21.9441      1.00000
     47     -21.9126      1.00000
     48     -21.8627      1.00000
     49     -21.8607      1.00000
     50     -21.8486      1.00000
     51     -21.8368      1.00000
     52     -21.8205      1.00000
     53     -21.8185      1.00000
     54     -21.8174      1.00000
     55     -21.8133      1.00000
     56     -21.8071      1.00000
     57     -21.8000      1.00000
     58     -21.7976      1.00000
     59     -21.7905      1.00000
     60     -21.7859      1.00000
     61     -21.7781      1.00000
     62     -21.7583      1.00000
     63     -21.7495      1.00000
     64     -21.7438      1.00000
     65     -21.7380      1.00000
     66     -21.7337      1.00000
     67     -21.6061      1.00000
     68     -21.5730      1.00000
     69     -21.5368      1.00000
     70     -21.4883      1.00000
     71     -21.4675      1.00000
     72     -21.4449      1.00000
     73     -21.4237      1.00000
     74     -21.4132      1.00000
     75     -21.3810      1.00000
     76     -21.3707      1.00000
     77     -21.3650      1.00000
     78     -21.3240      1.00000
     79     -21.3229      1.00000
     80     -21.2885      1.00000
     81     -21.2849      1.00000
     82     -21.2740      1.00000
     83     -21.2457      1.00000
     84     -21.2219      1.00000
     85     -21.1635      1.00000
     86     -21.1608      1.00000
     87     -21.1404      1.00000
     88     -21.1214      1.00000
     89     -21.0968      1.00000
     90     -21.0776      1.00000
     91     -21.0673      1.00000
     92     -21.0626      1.00000
     93     -21.0452      1.00000
     94     -21.0422      1.00000
     95     -21.0095      1.00000
     96     -21.0010      1.00000
     97     -20.9959      1.00000
     98     -20.9818      1.00000
     99     -20.9747      1.00000
    100     -20.9724      1.00000
    101     -20.9702      1.00000
    102     -20.9606      1.00000
    103     -20.9533      1.00000
    104     -20.9443      1.00000
    105     -20.9162      1.00000
    106     -20.9158      1.00000
    107     -20.9138      1.00000
    108     -20.8976      1.00000
    109     -20.8937      1.00000
    110     -20.8840      1.00000
    111     -20.8789      1.00000
    112     -20.8724      1.00000
    113     -20.8705      1.00000
    114     -20.8346      1.00000
    115     -20.8284      1.00000
    116     -20.8225      1.00000
    117     -20.7325      1.00000
    118     -20.7270      1.00000
    119     -20.6959      1.00000
    120     -20.6865      1.00000
    121     -20.6555      1.00000
    122     -20.6501      1.00000
    123     -20.5444      1.00000
    124     -20.5420      1.00000
    125     -20.5212      1.00000
    126     -20.5155      1.00000
    127     -20.4834      1.00000
    128     -20.4765      1.00000
    129     -13.5595      1.00000
    130     -13.5531      1.00000
    131     -13.5479      1.00000
    132     -13.5416      1.00000
    133     -13.5324      1.00000
    134     -13.5302      1.00000
    135     -13.5231      1.00000
    136     -13.5159      1.00000
    137     -13.5125      1.00000
    138     -13.5000      1.00000
    139     -13.4983      1.00000
    140     -13.4893      1.00000
    141     -13.4856      1.00000
    142     -13.4822      1.00000
    143     -13.4764      1.00000
    144     -13.4746      1.00000
    145     -13.4611      1.00000
    146     -13.4573      1.00000
    147     -13.4546      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4475      1.00000
    151     -13.4347      1.00000
    152     -13.4293      1.00000
    153     -13.4247      1.00000
    154     -13.4237      1.00000
    155     -13.4182      1.00000
    156     -13.4155      1.00000
    157     -13.4082      1.00000
    158     -13.4072      1.00000
    159     -13.3953      1.00000
    160     -13.3937      1.00000
    161     -13.3900      1.00000
    162     -13.3852      1.00000
    163     -13.3849      1.00000
    164     -13.3801      1.00000
    165     -13.3763      1.00000
    166     -13.3737      1.00000
    167     -13.3717      1.00000
    168     -13.3703      1.00000
    169     -13.3554      1.00000
    170     -13.3535      1.00000
    171     -13.3506      1.00000
    172     -13.3367      1.00000
    173     -13.3345      1.00000
    174     -13.3213      1.00000
    175     -13.3049      1.00000
    176     -13.3008      1.00000
    177     -11.5686      1.00000
    178     -11.4562      1.00000
    179     -11.3793      1.00000
    180     -11.3417      1.00000
    181     -10.9568      1.00000
    182     -10.9410      1.00000
    183     -10.8282      1.00000
    184     -10.8167      1.00000
    185     -10.8094      1.00000
    186     -10.7712      1.00000
    187     -10.7133      1.00000
    188     -10.6983      1.00000
    189     -10.6569      1.00000
    190     -10.5911      1.00000
    191     -10.5496      1.00000
    192     -10.4919      1.00000
    193     -10.1664      1.00000
    194     -10.1226      1.00000
    195     -10.0951      1.00000
    196     -10.0566      1.00000
    197     -10.0334      1.00000
    198      -9.9949      1.00000
    199      -9.9505      1.00000
    200      -9.9073      1.00000
    201      -9.8362      1.00000
    202      -9.8137      1.00000
    203      -9.7732      1.00000
    204      -9.7674      1.00000
    205      -9.2570      1.00000
    206      -9.0577      1.00000
    207      -8.9870      1.00000
    208      -8.9580      1.00000
    209      -8.9160      1.00000
    210      -8.8862      1.00000
    211      -8.8291      1.00000
    212      -8.8225      1.00000
    213      -8.7956      1.00000
    214      -8.7829      1.00000
    215      -8.7641      1.00000
    216      -8.6653      1.00000
    217      -8.6171      1.00000
    218      -8.4768      1.00000
    219      -8.4175      1.00000
    220      -8.3728      1.00000
    221      -8.2190      1.00000
    222      -8.1881      1.00000
    223      -8.1314      1.00000
    224      -8.0761      1.00000
    225      -8.0372      1.00000
    226      -8.0079      1.00000
    227      -7.9865      1.00000
    228      -7.9690      1.00000
    229      -7.9633      1.00000
    230      -7.9121      1.00000
    231      -7.9038      1.00000
    232      -7.8877      1.00000
    233      -7.8594      1.00000
    234      -7.8391      1.00000
    235      -7.8218      1.00000
    236      -7.8099      1.00000
    237      -7.7852      1.00000
    238      -7.7762      1.00000
    239      -7.7206      1.00000
    240      -7.7129      1.00000
    241      -7.6929      1.00000
    242      -7.6856      1.00000
    243      -7.6323      1.00000
    244      -7.5884      1.00000
    245      -7.5579      1.00000
    246      -7.5477      1.00000
    247      -7.5264      1.00000
    248      -7.4982      1.00000
    249      -7.4736      1.00000
    250      -7.4570      1.00000
    251      -7.4042      1.00000
    252      -7.3979      1.00000
    253      -7.3616      1.00000
    254      -7.3532      1.00000
    255      -7.3216      1.00000
    256      -7.2661      1.00000
    257      -7.1166      1.00000
    258      -6.9983      1.00000
    259      -6.8721      1.00000
    260      -6.8445      1.00000
    261      -6.8018      1.00000
    262      -6.7888      1.00000
    263      -6.7790      1.00000
    264      -6.7671      1.00000
    265      -6.7567      1.00000
    266      -6.7393      1.00000
    267      -6.7200      1.00000
    268      -6.6966      1.00000
    269      -6.6785      1.00000
    270      -6.6618      1.00000
    271      -6.6513      1.00000
    272      -6.6220      1.00000
    273      -6.5914      1.00000
    274      -6.5799      1.00000
    275      -6.5521      1.00000
    276      -6.5443      1.00000
    277      -6.5425      1.00000
    278      -6.5032      1.00000
    279      -6.4870      1.00000
    280      -6.4686      1.00000
    281      -6.4431      1.00000
    282      -6.4210      1.00000
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    285      -6.3741      1.00000
    286      -6.3641      1.00000
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    288      -6.2990      1.00000
    289      -6.2785      1.00000
    290      -6.2493      1.00000
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    292      -6.2188      1.00000
    293      -6.2005      1.00000
    294      -6.1656      1.00000
    295      -6.1485      1.00000
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    297      -6.1268      1.00000
    298      -6.1117      1.00000
    299      -6.0696      1.00000
    300      -6.0572      1.00000
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    304      -5.9811      1.00000
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    308      -5.7807      1.00000
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    310      -5.7530      1.00000
    311      -5.7370      1.00000
    312      -5.7012      1.00000
    313      -5.6666      1.00000
    314      -5.5534      1.00000
    315      -5.5121      1.00000
    316      -5.4885      1.00000
    317      -5.4493      1.00000
    318      -5.4090      1.00000
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    336      -5.0110      1.00000
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    440      -3.4786      1.00000
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    464      -3.2110      1.00000
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    466      -3.1920      1.00000
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    495      -2.8340      1.00000
    496      -2.8323      1.00000
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    513      -2.6303      1.00000
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    515      -2.6070      1.00000
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    519      -2.5432      1.00000
    520      -2.5375      1.00000
    521      -2.5271      1.00000
    522      -2.5228      1.00000
    523      -2.5091      1.00000
    524      -2.5026      1.00000
    525      -2.4882      1.00000
    526      -2.4793      1.00000
    527      -2.4551      1.00000
    528      -2.4479      1.00000
    529      -2.4372      1.00000
    530      -2.4289      1.00000
    531      -2.4229      1.00000
    532      -2.3912      1.00000
    533      -2.3874      1.00000
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    535      -2.3215      1.00000
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    537      -2.3031      1.00000
    538      -2.2908      1.00000
    539      -2.2748      1.00000
    540      -2.2366      1.00000
    541      -2.2202      1.00000
    542      -2.2002      1.00000
    543      -2.1843      1.00000
    544      -2.1534      1.00000
    545      -2.1064      1.00000
    546      -2.0872      1.00000
    547      -2.0803      1.00000
    548      -1.9973      1.00000
    549      -1.9854      1.00000
    550      -1.9315      1.00000
    551      -1.9229      1.00000
    552      -1.9016      1.00000
    553      -1.8921      1.00000
    554      -1.8859      1.00000
    555      -1.8756      1.00000
    556      -1.8506      1.00000
    557      -1.8334      1.00000
    558      -1.7813      1.00000
    559      -1.7668      1.00000
    560      -1.2429      0.50000
    561       3.9929      0.00000
    562       4.0483      0.00000
    563       4.4559      0.00000
    564       4.4959      0.00000
    565       4.6281      0.00000
    566       5.8325      0.00000
    567       7.0612      0.00000
    568       7.1425      0.00000
    569       7.1594      0.00000
    570       7.1848      0.00000
    571       7.2152      0.00000
    572       7.2544      0.00000
    573       7.3148      0.00000
    574       7.3933      0.00000
    575       7.4243      0.00000
    576       7.5375      0.00000
    577       7.5560      0.00000
    578       7.5688      0.00000
    579       7.9469      0.00000
    580       8.2904      0.00000
    581       8.3476      0.00000
    582       8.3922      0.00000
    583       8.4001      0.00000
    584       8.4245      0.00000
    585       8.4442      0.00000
    586       8.4655      0.00000
    587       8.5632      0.00000
    588       8.5746      0.00000
    589       8.6038      0.00000
    590       8.6527      0.00000
    591       8.7019      0.00000
    592       8.7855      0.00000
    593       8.8462      0.00000
    594       8.8678      0.00000
    595       8.8832      0.00000
    596       8.9869      0.00000
    597       9.0102      0.00000
    598       9.0825      0.00000
    599       9.1170      0.00000
    600       9.1259      0.00000
    601       9.1721      0.00000
    602       9.2042      0.00000
    603       9.2371      0.00000
    604       9.2472      0.00000
    605       9.2692      0.00000
    606       9.2722      0.00000
    607       9.2891      0.00000
    608       9.2960      0.00000
    609       9.3323      0.00000
    610       9.3640      0.00000
    611       9.3737      0.00000
    612       9.4001      0.00000
    613       9.4108      0.00000
    614       9.4173      0.00000
    615       9.4178      0.00000
    616       9.4384      0.00000
    617       9.4745      0.00000
    618       9.5003      0.00000
    619       9.5066      0.00000
    620       9.5447      0.00000
    621       9.5848      0.00000
    622       9.6041      0.00000
    623       9.6201      0.00000
    624       9.6405      0.00000
    625       9.6645      0.00000
    626       9.6836      0.00000
    627       9.7015      0.00000
    628       9.7299      0.00000
    629       9.7415      0.00000
    630       9.7597      0.00000
    631       9.7786      0.00000
    632       9.7867      0.00000
    633       9.8019      0.00000
    634       9.8079      0.00000
    635       9.8160      0.00000
    636       9.8226      0.00000
    637       9.8364      0.00000
    638       9.8534      0.00000
    639       9.8711      0.00000
    640       9.8968      0.00000
    641       9.9325      0.00000
    642       9.9403      0.00000
    643       9.9540      0.00000
    644       9.9826      0.00000
    645       9.9938      0.00000
    646      10.0655      0.00000
    647      10.0949      0.00000
    648      10.1043      0.00000
    649      10.1296      0.00000
    650      10.1334      0.00000
    651      10.1830      0.00000
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    655      10.2636      0.00000
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    657      10.3186      0.00000
    658      10.3237      0.00000
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    662      10.3655      0.00000
    663      10.3879      0.00000
    664      10.3983      0.00000
    665      10.4222      0.00000
    666      10.4327      0.00000
    667      10.5056      0.00000
    668      10.5240      0.00000
    669      10.5403      0.00000
    670      10.5602      0.00000
    671      10.5647      0.00000
    672      10.5703      0.00000
    673      10.5766      0.00000
    674      10.5991      0.00000
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    676      10.6179      0.00000
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    679      10.6880      0.00000
    680      10.7037      0.00000
    681      10.7131      0.00000
    682      10.7194      0.00000
    683      10.7567      0.00000
    684      10.7688      0.00000
    685      10.8142      0.00000
    686      10.8721      0.00000
    687      10.8949      0.00000
    688      10.8957      0.00000
    689      10.9188      0.00000
    690      10.9429      0.00000
    691      10.9474      0.00000
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    693      10.9708      0.00000
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    695      11.0178      0.00000
    696      11.0317      0.00000
    697      11.0390      0.00000
    698      11.0523      0.00000
    699      11.1301      0.00000
    700      11.1788      0.00000
    701      11.1824      0.00000
    702      11.1995      0.00000
    703      11.2148      0.00000
    704      11.2258      0.00000
    705      11.2399      0.00000
    706      11.2739      0.00000
    707      11.2761      0.00000
    708      11.3137      0.00000
    709      11.3517      0.00000
    710      11.3832      0.00000
    711      11.4065      0.00000
    712      11.4177      0.00000
    713      11.4295      0.00000
    714      11.4301      0.00000
    715      11.4743      0.00000
    716      11.4878      0.00000
    717      11.5117      0.00000
    718      11.5214      0.00000
    719      11.5327      0.00000
    720      11.5406      0.00000
    721      11.5538      0.00000
    722      11.6018      0.00000
    723      11.6075      0.00000
    724      11.6355      0.00000
    725      11.6524      0.00000
    726      11.6583      0.00000
    727      11.6788      0.00000
    728      11.6945      0.00000
    729      11.7548      0.00000
    730      11.7574      0.00000
    731      11.8076      0.00000
    732      11.8199      0.00000
    733      11.8443      0.00000
    734      11.8564      0.00000
    735      11.8598      0.00000
    736      11.8617      0.00000
    737      11.8711      0.00000
    738      11.8776      0.00000
    739      11.9178      0.00000
    740      11.9319      0.00000
    741      11.9421      0.00000
    742      11.9575      0.00000
    743      11.9663      0.00000
    744      11.9729      0.00000
    745      12.0023      0.00000
    746      12.0053      0.00000
    747      12.0214      0.00000
    748      12.0271      0.00000
    749      12.0374      0.00000
    750      12.0427      0.00000
    751      12.0627      0.00000
    752      12.0834      0.00000
    753      12.0935      0.00000
    754      12.0980      0.00000
    755      12.1294      0.00000
    756      12.1395      0.00000
    757      12.1570      0.00000
    758      12.1630      0.00000
    759      12.1733      0.00000
    760      12.2092      0.00000
    761      12.2209      0.00000
    762      12.2244      0.00000
    763      12.2353      0.00000
    764      12.2404      0.00000
    765      12.2657      0.00000
    766      12.2743      0.00000
    767      12.2995      0.00000
    768      12.3511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.052  -0.147  -0.770  -0.058   0.135  -0.033   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.580  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.004
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.037   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.033  -0.071   0.043   0.037   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.004   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.702   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.725   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.959
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    168.8927: real time    170.1071
    FORNL :  cpu time      1.9678: real time      1.9807
    STRESS:  cpu time      5.7617: real time      5.7958
    FORCOR:  cpu time      3.4821: real time      3.5016
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.15459-13342.63927-14525.39462   331.60911  -222.58252   895.59499
  Hartree  8697.42092  9744.58146  8671.74445   208.03182  -169.97119   711.07558
  E(xc)   -3261.09828 -3257.02418 -3259.96196    -0.99750    -0.05637     0.28553
  Local  -10022.67124-12221.98822 -9966.15354  -534.90310   397.15382 -1603.01159
  n-local  -530.36061  -581.87375  -550.29483    13.04665     0.03285    -3.28950
  augment   651.96271   657.59445   653.55183    -3.81945     0.21679    -0.83859
  Kinetic 19621.65921 19629.99184 19621.10218   -10.55448     7.46342    -1.53433
  Fock    -3082.95796 -3078.52896 -3082.26219     0.35146    -1.31535     0.93833
  -------------------------------------------------------------------------------------
  Total     -48.97946   -52.66624   -40.44830     2.76452    10.94145    -0.77958
  in kB     -25.89254   -27.84152   -21.38262     1.46144     5.78410    -0.41212
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.894E+01 0.306E+02   -.389E+01 0.925E+01 -.300E+02   0.282E+00 -.227E+00 -.430E+00
   0.198E+01 -.591E+01 0.206E+02   -.234E+01 0.566E+01 -.201E+02   0.261E+00 0.187E+00 -.372E+00
   0.126E+01 0.695E+01 0.276E+02   -.121E+01 -.774E+01 -.272E+02   -.331E-01 0.577E+00 -.279E+00
   -.408E+01 -.115E+02 0.314E+02   0.361E+01 0.110E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.706E+01 0.318E+02   -.441E+01 0.684E+01 -.311E+02   0.207E+00 0.166E+00 -.455E+00
   0.567E+01 0.424E+01 0.232E+02   -.597E+01 -.418E+01 -.227E+02   0.221E+00 -.350E-01 -.388E+00
   0.728E+00 -.610E+01 0.290E+02   -.123E+01 0.571E+01 -.285E+02   0.361E+00 0.286E+00 -.392E+00
   0.194E+02 -.176E+02 0.267E+02   -.192E+02 0.168E+02 -.263E+02   -.111E+00 0.584E+00 -.348E+00
   0.209E+00 0.171E+01 -.186E+02   0.316E-01 -.140E+01 0.182E+02   -.179E+00 -.235E+00 0.255E+00
   -.108E+01 0.899E+01 -.272E+02   0.134E+01 -.867E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.276E+01 0.653E+01 -.287E+02   0.306E+01 -.648E+01 0.280E+02   -.220E+00 -.349E-01 0.509E+00
   -.370E+01 0.448E+01 -.258E+02   0.402E+01 -.423E+01 0.252E+02   -.234E+00 -.182E+00 0.409E+00
   -.664E+01 0.280E+01 -.223E+02   0.701E+01 -.244E+01 0.219E+02   -.278E+00 -.262E+00 0.347E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.269E+00
   -.424E+01 0.726E+01 -.265E+02   0.458E+01 -.700E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.268E+01 -.130E+02 -.334E+02   0.307E+01 0.126E+02 0.327E+02   -.293E+00 0.230E+00 0.516E+00
   -.135E+02 -.494E+01 -.565E+01   0.126E+02 0.458E+01 0.480E+01   0.873E+00 0.393E+00 0.887E+00
   -.111E+02 -.796E+01 -.704E+01   0.104E+02 0.726E+01 0.620E+01   0.774E+00 0.753E+00 0.880E+00
   -.123E+02 -.714E+01 -.603E+01   0.115E+02 0.640E+01 0.525E+01   0.799E+00 0.797E+00 0.808E+00
   -.113E+02 -.738E+01 -.454E+01   0.108E+02 0.676E+01 0.386E+01   0.544E+00 0.673E+00 0.703E+00
   -.119E+02 -.570E+01 -.619E+01   0.118E+02 0.614E+01 0.592E+01   0.379E-01 -.437E+00 0.281E+00
   -.123E+02 -.618E+01 -.521E+01   0.115E+02 0.555E+01 0.442E+01   0.791E+00 0.690E+00 0.827E+00
   -.112E+02 -.679E+01 -.579E+01   0.105E+02 0.615E+01 0.509E+01   0.806E+00 0.697E+00 0.728E+00
   0.128E+02 0.822E+01 0.653E+01   -.120E+02 -.756E+01 -.572E+01   -.794E+00 -.721E+00 -.846E+00
   0.127E+02 0.550E+01 0.557E+01   -.119E+02 -.488E+01 -.480E+01   -.803E+00 -.675E+00 -.799E+00
   0.147E+02 0.729E+01 0.902E+01   -.141E+02 -.658E+01 -.867E+01   -.558E+00 -.768E+00 -.356E+00
   0.130E+02 0.867E+01 0.574E+01   -.123E+02 -.800E+01 -.487E+01   -.779E+00 -.738E+00 -.907E+00
   0.115E+02 0.698E+01 0.506E+01   -.107E+02 -.630E+01 -.431E+01   -.850E+00 -.748E+00 -.773E+00
   0.970E+01 0.247E+01 0.283E+01   -.892E+01 -.185E+01 -.200E+01   -.816E+00 -.679E+00 -.859E+00
   0.116E+02 0.687E+01 0.721E+01   -.108E+02 -.620E+01 -.639E+01   -.886E+00 -.723E+00 -.854E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.812E-01
   -.189E+02 -.126E+02 -.173E+02   0.210E+02 0.130E+02 0.168E+02   -.215E+01 -.419E+00 0.482E+00
   -.156E+02 -.168E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.562E+00 0.642E+00
   -.226E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.117E+02   -.236E+01 0.139E+00 0.718E+00
   -.192E+02 -.594E+01 -.224E+02   0.210E+02 0.593E+01 0.220E+02   -.186E+01 0.831E-02 0.444E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.213E+01 -.489E+00 0.702E+00
   -.192E+02 -.142E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.384E+00 0.432E+00
   -.168E+02 -.119E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.262E+00 0.404E+00
   -.185E+02 -.104E+02 -.193E+02   0.208E+02 0.106E+02 0.187E+02   -.228E+01 -.146E+00 0.609E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.618E-02 -.595E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.166E+01 0.109E+00 -.473E+00
   0.194E+02 0.129E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.214E+01 0.435E+00 -.583E+00
   0.186E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.387E+00 -.435E+00
   0.196E-01 0.989E+01 0.190E+02   -.167E+01 -.103E+02 -.183E+02   0.163E+01 0.427E+00 -.740E+00
   0.185E+02 0.119E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.202E+00 -.930E+00
   0.178E+02 0.100E+02 0.176E+02   -.198E+02 -.103E+02 -.170E+02   0.202E+01 0.313E+00 -.618E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.563E+00 -.650E+00
   -.697E+01 0.578E+01 -.234E+02   0.948E+01 -.536E+01 0.205E+02   -.248E+01 -.411E+00 0.287E+01
   0.571E+01 0.535E+01 -.385E+02   -.365E+01 -.543E+01 0.367E+02   -.204E+01 0.797E-01 0.178E+01
   -.962E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.929E-01 0.262E+01
   -.927E+01 0.849E+01 -.270E+02   0.115E+02 -.853E+01 0.243E+02   -.223E+01 0.340E-01 0.261E+01
   -.964E+01 0.663E+01 -.249E+02   0.113E+02 -.650E+01 0.230E+02   -.168E+01 -.127E+00 0.190E+01
   -.126E+02 0.769E+01 -.285E+02   0.148E+02 -.743E+01 0.256E+02   -.211E+01 -.256E+00 0.290E+01
   -.652E+01 0.103E+02 -.255E+02   0.891E+01 -.102E+02 0.228E+02   -.235E+01 -.112E+00 0.268E+01
   -.747E+01 0.934E+01 -.253E+02   0.984E+01 -.921E+01 0.227E+02   -.233E+01 -.132E+00 0.258E+01
   0.127E+02 -.139E+02 0.260E+02   -.151E+02 0.138E+02 -.234E+02   0.241E+01 0.485E-01 -.260E+01
   0.911E+01 -.909E+01 0.235E+02   -.114E+02 0.906E+01 -.210E+02   0.231E+01 0.267E-01 -.247E+01
   0.971E+01 -.377E+01 0.254E+02   -.122E+02 0.303E+01 -.224E+02   0.247E+01 0.737E+00 -.300E+01
   0.603E+01 -.926E+01 0.269E+02   -.845E+01 0.891E+01 -.246E+02   0.238E+01 0.349E+00 -.224E+01
   0.210E+01 -.164E+02 0.248E+02   -.440E+01 0.163E+02 -.223E+02   0.228E+01 0.596E-01 -.253E+01
   0.695E+01 -.871E+01 0.233E+02   -.933E+01 0.875E+01 -.205E+02   0.235E+01 -.378E-01 -.273E+01
   0.656E+01 -.650E+01 0.247E+02   -.854E+01 0.627E+01 -.224E+02   0.196E+01 0.226E+00 -.232E+01
   0.784E+01 -.105E+02 0.281E+02   -.101E+02 0.968E+01 -.247E+02   0.222E+01 0.818E+00 -.335E+01
   0.178E+01 -.245E+02 0.549E+01   -.507E+01 0.230E+02 -.543E+01   0.323E+01 0.149E+01 -.629E-01
   0.268E+00 -.101E+02 -.157E+02   -.374E+01 0.811E+01 0.180E+02   0.342E+01 0.191E+01 -.224E+01
   0.107E+01 -.138E+02 -.112E+02   -.427E+01 0.119E+02 0.130E+02   0.314E+01 0.185E+01 -.177E+01
   0.110E+01 -.180E+02 -.129E+02   -.447E+01 0.160E+02 0.148E+02   0.331E+01 0.198E+01 -.193E+01
   0.346E+00 -.184E+02 -.115E+02   -.357E+01 0.164E+02 0.135E+02   0.317E+01 0.202E+01 -.198E+01
   0.154E+00 -.155E+02 -.149E+02   -.311E+01 0.137E+02 0.164E+02   0.291E+01 0.173E+01 -.146E+01
   0.227E+00 -.150E+02 -.112E+02   -.363E+01 0.130E+02 0.133E+02   0.334E+01 0.189E+01 -.203E+01
   0.136E+01 -.176E+02 -.121E+02   -.451E+01 0.158E+02 0.140E+02   0.310E+01 0.185E+01 -.189E+01
   0.111E+01 0.149E+02 0.139E+02   0.203E+01 -.130E+02 -.158E+02   -.309E+01 -.187E+01 0.183E+01
   -.118E+01 0.162E+02 0.112E+02   0.441E+01 -.141E+02 -.131E+02   -.318E+01 -.200E+01 0.191E+01
   0.138E+02 0.279E+02 0.209E+02   -.124E+02 -.267E+02 -.237E+02   -.142E+01 -.120E+01 0.268E+01
   -.781E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.150E+02   -.328E+01 -.174E+01 0.203E+01
   -.305E+01 0.143E+02 0.132E+02   0.639E+01 -.123E+02 -.152E+02   -.328E+01 -.193E+01 0.198E+01
   -.168E+01 0.154E+02 0.754E+01   0.495E+01 -.134E+02 -.949E+01   -.322E+01 -.190E+01 0.192E+01
   -.482E+01 0.200E+02 0.154E+02   0.804E+01 -.180E+02 -.173E+02   -.317E+01 -.204E+01 0.187E+01
   0.577E+00 0.193E+02 0.128E+02   0.939E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.170E+01
   0.677E+02 0.679E+02 -.183E+02   -.807E+02 -.815E+02 0.248E+02   0.105E+02 0.111E+02 -.529E+01
   0.675E+02 0.674E+02 -.200E+02   -.788E+02 -.810E+02 0.265E+02   0.914E+01 0.110E+02 -.526E+01
   0.646E+02 0.656E+02 -.189E+02   -.773E+02 -.785E+02 0.255E+02   0.103E+02 0.104E+02 -.538E+01
   0.646E+02 0.643E+02 -.204E+02   -.772E+02 -.769E+02 0.269E+02   0.102E+02 0.102E+02 -.531E+01
   -.287E+02 0.944E+02 -.393E+02   0.154E+02 -.108E+03 0.461E+02   0.109E+02 0.112E+02 -.547E+01
   0.615E+02 0.666E+02 -.196E+02   -.745E+02 -.800E+02 0.263E+02   0.105E+02 0.109E+02 -.543E+01
   0.638E+02 0.585E+02 -.233E+02   -.766E+02 -.711E+02 0.300E+02   0.103E+02 0.102E+02 -.544E+01
   0.636E+02 0.642E+02 -.220E+02   -.764E+02 -.771E+02 0.286E+02   0.104E+02 0.104E+02 -.537E+01
   -.654E+02 -.649E+02 0.192E+02   0.783E+02 0.777E+02 -.258E+02   -.104E+02 -.104E+02 0.537E+01
   -.640E+02 -.708E+02 0.162E+02   0.769E+02 0.829E+02 -.228E+02   -.105E+02 -.986E+01 0.538E+01
   -.689E+02 -.656E+02 0.222E+02   0.817E+02 0.786E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.668E+02 -.508E+02 0.105E+02   0.786E+02 0.629E+02 -.168E+02   -.955E+01 -.980E+01 0.511E+01
   -.629E+02 -.602E+02 0.214E+02   0.756E+02 0.729E+02 -.280E+02   -.103E+02 -.104E+02 0.539E+01
   -.636E+02 -.685E+02 0.229E+02   0.763E+02 0.817E+02 -.299E+02   -.103E+02 -.107E+02 0.561E+01
   -.582E+02 -.691E+02 0.263E+02   0.703E+02 0.825E+02 -.333E+02   -.981E+01 -.108E+02 0.568E+01
   -.628E+02 -.636E+02 0.186E+02   0.756E+02 0.766E+02 -.251E+02   -.103E+02 -.106E+02 0.529E+01
   -.312E+02 -.578E+02 -.794E+02   0.386E+02 0.670E+02 0.953E+02   -.602E+01 -.744E+01 -.129E+02
   -.162E+02 -.455E+02 -.105E+03   0.218E+02 0.533E+02 0.122E+03   -.452E+01 -.633E+01 -.143E+02
   -.331E+02 -.424E+02 -.818E+02   0.404E+02 0.503E+02 0.977E+02   -.596E+01 -.640E+01 -.129E+02
   -.311E+02 -.518E+02 -.889E+02   0.381E+02 0.599E+02 0.105E+03   -.561E+01 -.659E+01 -.132E+02
   -.314E+02 -.508E+02 -.881E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.353E+02 -.449E+02 -.930E+02   0.431E+02 0.534E+02 0.109E+03   -.630E+01 -.688E+01 -.131E+02
   -.289E+02 -.455E+02 -.861E+02   0.360E+02 0.534E+02 0.102E+03   -.573E+01 -.637E+01 -.130E+02
   -.295E+02 -.485E+02 -.848E+02   0.368E+02 0.563E+02 0.101E+03   -.596E+01 -.636E+01 -.128E+02
   0.347E+02 0.433E+02 0.896E+02   -.418E+02 -.513E+02 -.106E+03   0.569E+01 0.649E+01 0.131E+02
   0.311E+02 0.474E+02 0.838E+02   -.383E+02 -.552E+02 -.999E+02   0.579E+01 0.631E+01 0.130E+02
   0.411E+02 0.608E+02 0.895E+02   -.481E+02 -.703E+02 -.104E+03   0.572E+01 0.769E+01 0.121E+02
   0.317E+02 0.455E+02 0.893E+02   -.394E+02 -.533E+02 -.105E+03   0.626E+01 0.632E+01 0.129E+02
   0.253E+02 0.405E+02 0.890E+02   -.324E+02 -.484E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.307E+02 0.474E+02 0.787E+02   -.382E+02 -.552E+02 -.947E+02   0.607E+01 0.631E+01 0.130E+02
   0.272E+02 0.505E+02 0.896E+02   -.346E+02 -.583E+02 -.106E+03   0.600E+01 0.632E+01 0.130E+02
   0.281E+02 0.476E+02 0.921E+02   -.345E+02 -.578E+02 -.107E+03   0.518E+01 0.831E+01 0.123E+02
   -.104E+03 -.359E+01 0.993E+01   0.121E+03 0.521E+01 -.123E+02   -.145E+02 -.132E+01 0.188E+01
   -.593E+02 -.950E+01 -.830E+02   0.782E+02 0.101E+02 0.812E+02   -.154E+02 -.496E+00 0.156E+01
   -.103E+03 -.913E+00 0.105E+02   0.121E+03 0.291E+01 -.131E+02   -.142E+02 -.163E+01 0.206E+01
   -.103E+03 -.327E+01 0.499E+01   0.121E+03 0.510E+01 -.721E+01   -.142E+02 -.149E+01 0.177E+01
   -.101E+03 0.415E+00 0.942E+01   0.117E+03 -.303E+00 -.114E+02   -.129E+02 -.901E-01 0.155E+01
   -.103E+03 -.214E+01 0.974E+01   0.121E+03 0.355E+01 -.124E+02   -.143E+02 -.115E+01 0.216E+01
   -.987E+02 -.514E+00 0.948E+01   0.116E+03 0.209E+01 -.118E+02   -.141E+02 -.129E+01 0.186E+01
   -.101E+03 -.197E+01 0.105E+02   0.119E+03 0.385E+01 -.132E+02   -.141E+02 -.154E+01 0.215E+01
   0.105E+03 -.146E+01 -.815E+01   -.123E+03 -.273E+00 0.108E+02   0.142E+02 0.141E+01 -.210E+01
   0.104E+03 0.454E+01 -.975E+01   -.122E+03 -.644E+01 0.122E+02   0.142E+02 0.155E+01 -.195E+01
   0.104E+03 0.617E+01 -.107E+02   -.122E+03 -.769E+01 0.134E+02   0.143E+02 0.124E+01 -.213E+01
   0.102E+03 0.374E+01 -.653E+01   -.119E+03 -.585E+01 0.865E+01   0.137E+02 0.172E+01 -.169E+01
   0.933E+02 -.110E+02 -.125E+02   -.111E+03 0.883E+01 0.147E+02   0.143E+02 0.176E+01 -.175E+01
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 -----------------------------------------------------------------------------------------------
   0.127E+00 -.191E+01 0.136E+01   0.259E-12 -.291E-12 -.320E-13   0.333E+00 0.116E+01 -.960E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60250      2.73105      4.97241         0.002177      0.008911     -0.006568
      1.60775     -1.00097     11.88595        -0.001813     -0.000885      0.001929
      1.86354     10.10986      4.95482         0.008383     -0.003085      0.000865
     -0.23020      6.48198     11.87431        -0.008052     -0.004249      0.000585
     10.92794      2.64910      4.99019         0.001419      0.000021      0.000801
      8.95251     -0.95910     11.84902         0.002763      0.006859     -0.003974
      9.09618     10.12608      4.99161        -0.006219     -0.003490      0.001556
      7.21210      6.45938     11.84260         0.010770     -0.004034      0.001972
     -0.06797      1.22590      1.92309        -0.002641     -0.003504      0.004544
     -2.03744     -2.43348      8.79694         0.000671      0.000622     -0.000117
     -1.86909      8.70416      1.87781         0.000442     -0.001748      0.001538
     -3.84673      5.08520      8.77549         0.002072     -0.000093     -0.003063
      7.27430      1.22776      1.92050         0.002071      0.000052      0.001450
      5.29652     -2.40698      8.82197         0.000842      0.000429      0.002796
      5.47025      8.73339      1.89066         0.000787     -0.000330     -0.001288
      3.48395      5.01741      8.76840         0.001640     -0.007660      0.003309
      1.85040     -5.25458     12.34480        -0.001945     -0.000830      0.003974
      2.03425      5.95060      5.47035         0.000087      0.000681     -0.000256
      0.05594      2.29420     12.33810         0.000373     -0.000073     -0.000498
     11.18747     -1.59386      5.45721         0.000059      0.000848     -0.000792
      9.20380     -5.19808     12.34796        -0.000428      0.001495      0.000254
      9.36323      5.93603      5.46124         0.000764      0.000583     -0.000647
      7.38002      2.28291     12.34161        -0.000312      0.000120     -0.000247
     -0.29703      5.45008      1.41632         0.000350     -0.001392     -0.001950
     -2.27879      1.81203      8.29942         0.000397     -0.000778      0.000442
     -2.12763     12.95628      1.38607        -0.002631     -0.002524     -0.001011
     -4.09193      9.30157      8.30045        -0.000221      0.001115      0.001026
      7.02104      5.44426      1.42775         0.000769      0.000675      0.000613
      5.04402      1.78321      8.30096         0.001573     -0.002772     -0.002148
      5.22443     12.96473      1.41854        -0.001109     -0.000068     -0.000907
      3.24034      9.36284      8.26823         0.001353      0.003880      0.001052
      3.82958      5.39948      1.17308        -0.005177     -0.001715      0.002407
      1.84236      1.76361      8.06108         0.002004     -0.002224      0.001476
      2.02888     12.89935      1.17095        -0.000368     -0.000002     -0.000335
      0.03160      9.28810      8.04209        -0.001439      0.004042      0.003314
     11.15994      5.39716      1.16896         0.000160      0.000690     -0.001042
      9.18644      1.74854      8.06189         0.002405      0.002624     -0.000880
      9.34405     12.91609      1.16163        -0.003055      0.000819     -0.001362
      7.36817      9.24466      8.05972         0.000598      0.000418     -0.000471
     -0.28741     -1.50742      5.71765        -0.000380     -0.001758      0.001439
     -2.26883     -5.17052     12.56668        -0.000975     -0.000393      0.001224
     -2.09403      5.99117      5.70348        -0.004424      0.001558      0.001668
     -4.07468      2.33627     12.58276         0.000554     -0.003108     -0.000693
      7.11654     -1.53022      5.71533         0.002070      0.001489      0.001890
      5.03035     -5.17041     12.60398         0.000104      0.001619      0.000164
      5.22880      5.98494      5.71246        -0.000466     -0.000467      0.000265
      3.24874      2.34044     12.58090        -0.000152     -0.000135     -0.004121
      3.76990      2.42791      1.05910        -0.003969     -0.002055      0.002880
      1.74518     -1.22411      8.02992         0.000518     -0.003184     -0.000557
      1.97519      9.92461      1.07292         0.000527     -0.002601     -0.003609
     -0.01639      6.29918      7.95652        -0.002469     -0.001148     -0.002382
     11.09631      2.40141      1.08237        -0.000732      0.001681      0.000867
      9.17183     -1.22967      7.96653         0.002085     -0.005772     -0.002546
      9.30238      9.92721      1.07366        -0.000836     -0.000913     -0.000502
      7.31479      6.26841      7.95566         0.000830      0.000366     -0.000799
     -0.23090      1.47031      5.80872        -0.002032      0.001725      0.002508
     -2.22310     -2.18962     12.67815         0.005882     -0.002765      0.002287
     -2.04829      8.96967      5.80590        -0.000364      0.004004      0.003832
     -4.02385      5.31324     12.67703        -0.000083     -0.001712     -0.001321
      7.09148      1.45131      5.81456         0.002818     -0.000185     -0.000371
      5.09890     -2.19293     12.69112         0.000202      0.001029      0.000448
      5.29468      8.96886      5.79830         0.004226     -0.000278     -0.002955
      3.29071      5.31751     12.68168        -0.010264     -0.003335      0.002158
      3.61901     -0.19696      2.67259        -0.004977     -0.001056      0.005280
      1.63072     -3.85311      9.63824        -0.001780     -0.001599     -0.011402
      1.83288      7.31766      2.74318        -0.003332      0.004163      0.002803
     -0.15091      3.69211      9.62314         0.000592     -0.001374     -0.000667
     10.95629     -0.20585      2.74567         0.000951     -0.001483     -0.000031
      8.98413     -3.84028      9.60560         0.001682      0.003476     -0.001067
      9.15731      7.31536      2.74294        -0.009926     -0.001054     -0.005661
      7.17439      3.65751      9.62444         0.004602     -0.001421     -0.001068
     -0.09182      4.07523      4.13611        -0.001184      0.001475      0.001483
     -2.07504      0.42261     11.01241        -0.001483     -0.001484      0.002403
     -1.95464     11.56671      4.10590        -0.000101      0.001635     -0.000252
     -3.87958      7.92401     11.01230        -0.001254     -0.001043      0.000228
      7.22738      4.06278      4.14463         0.001191      0.000537      0.000340
      5.24724      0.41397     11.02031         0.002469      0.000030     -0.000313
      5.48047     11.57352      4.12512         0.000326      0.000694      0.001562
      3.40060      7.93271     11.02980        -0.001867      0.001434      0.002450
     -1.79939     -1.97685      5.84060         0.000642     -0.000227     -0.002968
     -3.79785     -5.62002     12.70015        -0.000880      0.000267     -0.000258
     -3.61909      5.54769      5.84139         0.002336      0.003015     -0.000851
     -5.60170      1.89603     12.71903        -0.001019     -0.000720     -0.000973
      5.59925     -2.02134      5.87544         0.001558      0.003418      0.003775
      3.51626     -5.63680     12.73578        -0.004734      0.000357      0.003380
      3.70009      5.54742      5.85339        -0.001079      0.000830     -0.001390
      1.72300      1.90016     12.71888         0.000644      0.000139     -0.001643
      5.35576      5.83880      1.03812         0.001222     -0.002726      0.001387
      3.37595      2.17807      7.92413         0.002546     -0.000151     -0.000950
      3.55222     13.34694      1.04588        -0.002704      0.000175      0.001639
      1.56769      9.71060      7.91430         0.000621      0.003744      0.005352
     12.68562      5.84083      1.03287         0.002395      0.001944      0.000058
     10.70601      2.20764      7.91206         0.001635      0.000567     -0.000903
     10.86746     13.36596      1.00837        -0.001245      0.000800     -0.001783
      8.89144      9.69132      7.92512         0.000552     -0.000196      0.000657
      3.88529      1.36512      2.28909        -0.004487     -0.000195      0.002665
      1.83441     -2.26316      9.26532        -0.003005     -0.000603      0.001636
      2.10082      8.88233      2.31219         0.001157     -0.002327     -0.001073
      0.10279      5.26406      9.20405         0.000399     -0.000135     -0.001472
     11.22373      1.36209      2.31943        -0.000294      0.000961     -0.000469
      9.28494     -2.28205      9.20166         0.004932      0.003342      0.000987
      9.41975      8.88238      2.31226        -0.000686      0.001573     -0.002520
      7.44074      5.22151      9.19134         0.000392      0.002038     -0.000795
     -0.34833      2.50839      4.56594        -0.001931      0.002153      0.001517
     -2.34048     -1.14369     11.44192         0.001798     -0.000939     -0.001057
     -2.18680     10.01745      4.56119         0.002313      0.001842      0.000998
     -4.15965      6.36310     11.44622        -0.000121     -0.001073     -0.001751
      6.96609      2.49612      4.57731         0.002142      0.000986      0.000325
      4.97372     -1.14987     11.45297        -0.000664      0.000338     -0.000449
      5.18759     10.01413      4.55976        -0.000584     -0.001468      0.000803
      3.17772      6.37510     11.43759        -0.002682      0.002044     -0.003161
      5.03274      2.33044      0.11053        -0.002731     -0.001667      0.003708
      3.05160     -1.34281      7.11650        -0.001316     -0.006457      0.000883
      3.23452      9.86142      0.11085        -0.001316      0.000651      0.000037
      1.25185      6.22369      7.00368         0.001116     -0.000836     -0.000773
     12.34590      2.28672      0.09973         0.000775      0.001096     -0.000291
     10.41967     -1.32629      6.99576         0.003342      0.003055      0.000071
     10.56435      9.84541      0.11564         0.002359      0.001428     -0.001683
      8.56997      6.20029      6.98951        -0.000141      0.000258      0.000324
     -1.48877      1.54666      6.76971         0.002486     -0.001105     -0.000278
     -3.48443     -2.12119     13.63967        -0.002607     -0.004053     -0.001699
     -3.30488      9.05043      6.76660         0.004208      0.001835     -0.000769
     -5.28914      5.38401     13.63283        -0.001114     -0.002132     -0.001741
      5.82178      1.50988      6.76575         0.002733     -0.003065     -0.001625
      3.84575     -2.12386     13.65875         0.000547      0.001804     -0.000035
      4.02643      9.06419      6.75313        -0.001950      0.000784      0.002983
      2.02911      5.41390     13.63367         0.001322     -0.000312     -0.002098
      4.85386     -1.08542      2.12051        -0.002593     -0.001496      0.000793
      2.87740     -4.67455      8.97514        -0.003000     -0.001755      0.006048
      3.05915      6.44379      2.12245        -0.000130     -0.002077      0.001817
      1.08741      2.83862      8.98875         0.001884     -0.002185      0.000260
     12.18326     -1.07365      2.11510         0.001394     -0.000263     -0.001312
     10.19326     -4.74671      9.00853        -0.001251      0.001743     -0.001228
     10.38413      6.43913      2.11777         0.000032     -0.000364     -0.000165
      8.40533      2.78235      9.01430         0.000983      0.003545      0.000122
     -1.32253      4.94449      4.75603         0.001237      0.002889     -0.002481
     -3.30744      1.28744     11.63612        -0.000526     -0.003310      0.001068
     -3.09683     12.49114      4.77114         0.002649      0.001661     -0.001422
     -5.10215      8.81241     11.62712         0.000977     -0.003352      0.002903
      5.99415      4.92995      4.76870        -0.000298     -0.000454     -0.000358
      4.02188      1.29599     11.63307         0.000080      0.002149     -0.004669
      4.27865     12.47451      4.75571        -0.002948     -0.001874      0.000794
      2.20649      8.81292     11.65297        -0.002190     -0.000349      0.002736
      3.68623     -0.20770      4.29754        -0.004507     -0.002343     -0.001111
      1.73363     -3.92545     11.23006        -0.004606      0.000527      0.006459
      1.91926      7.27939      4.34298        -0.001457      0.000784      0.000537
     -0.06096      3.63294     11.22082         0.000363      0.000038     -0.001867
     11.04421     -0.25920      4.34204        -0.000623      0.000863     -0.001717
      9.03391     -3.90762     11.20748         0.000761      0.000669      0.000117
      9.24560      7.27064      4.34105         0.001525      0.000543      0.000813
      7.25129      3.61905     11.22383         0.000289      0.000247     -0.001244
     -0.17419      4.11555      2.53679        -0.000084     -0.001109     -0.001363
     -2.15720      0.47403      9.41456         0.000689     -0.000599     -0.003077
     -2.02482     11.62884      2.51775        -0.005792     -0.002445     -0.004431
     -3.95980      7.96530      9.41491        -0.001260     -0.000424      0.000386
      7.13653      4.10746      2.54640         0.000453      0.000166      0.000454
      5.16640      0.45051      9.42086         0.002035     -0.001084     -0.002572
      5.37884     11.62594      2.52901        -0.001038      0.001532     -0.001068
      3.40103      8.03802      9.43176         0.001943      0.005686      0.002208
      3.66876      3.88895      1.75869        -0.001239     -0.002821      0.003570
      1.65411      0.26362      8.66800         0.001414      0.002644     -0.001530
      1.85936     11.39738      1.76262        -0.001248     -0.000613      0.000099
     -0.13163      7.78116      8.62791         0.001517     -0.000937      0.001119
     11.01627      3.88043      1.74378         0.002526      0.000613      0.000107
      9.06146      0.23812      8.65245         0.002087      0.002109     -0.000138
      9.19774     11.40757      1.74457        -0.001457      0.001986     -0.001942
      7.20188      7.73892      8.64810        -0.000590      0.000357     -0.000625
     -0.12200     -0.00563      5.12673         0.000534      0.000343      0.000085
     -2.12043     -3.66166     11.98523         0.002423     -0.003308      0.000588
     -1.93287      7.50286      5.11967         0.002148      0.003312      0.000595
     -3.90812      3.84349     11.99539         0.000473     -0.000657     -0.000883
      7.20812     -0.02181      5.12519         0.004931      0.000189     -0.001247
      5.20085     -3.67156     12.00931         0.000522     -0.000177      0.000610
      5.38833      7.49287      5.12581         0.000639      0.000523      0.001161
      3.40244      3.85270     11.99253        -0.000885      0.001734     -0.004217
      1.31273      4.54413      4.73222         0.000018      0.000845     -0.001319
     -0.66939      0.88818     11.60534         0.001767     -0.000023      0.000772
     -0.49549     11.99658      4.67596         0.002566      0.001071     -0.007614
     -2.47073      8.37395     11.61115        -0.000272     -0.001704      0.001530
      8.63588      4.52912      4.72934         0.000275      0.000773      0.000673
      6.65729      0.87423     11.60768        -0.000407      0.000593     -0.000808
      6.89255     12.02125      4.71669        -0.003551      0.000367      0.000176
      4.83861      8.41247     11.59504        -0.000322      0.000944      0.001219
      2.20944     -0.67716      2.12406        -0.003467     -0.003397      0.000076
      0.23389     -4.33207      9.03903        -0.002460     -0.001988      0.005221
      0.42422      6.85516      2.15487         0.001268     -0.000657     -0.001932
     -1.55421      3.21950      9.03230         0.003576      0.000179      0.001408
      9.54761     -0.66298      2.15217        -0.000670     -0.000708     -0.001609
      7.56844     -4.27946      9.01056         0.001399      0.006078     -0.002881
      7.74724      6.85084      2.15948         0.002253      0.001508      0.001750
      5.76851      3.19221      9.02954         0.000851     -0.000379     -0.002612
      1.17149      1.77028      6.57699         0.000422      0.002233     -0.001497
     -0.82483     -1.88831     13.45253        -0.000401     -0.002118      0.004664
     -0.64688      9.31162      6.55907         0.002326      0.003056      0.005900
     -2.63009      5.63214     13.45439        -0.001653     -0.001516      0.000283
      8.48620      1.75736      6.59000         0.000283      0.001636     -0.000790
      6.50487     -1.88999     13.44960         0.000515      0.000704      0.000345
      6.68501      9.27220      6.58159        -0.000238      0.000643     -0.000393
      4.68623      5.64922     13.44168        -0.000761      0.000735     -0.001123
      2.37217      2.11294      0.29256        -0.002964     -0.002892      0.002745
      0.39005     -1.53449      7.19747        -0.001544     -0.001112     -0.000821
      0.57534      9.61632      0.30544        -0.000977     -0.001819      0.000351
     -1.40749      5.97748      7.18100         0.001385      0.001351     -0.000678
      9.69754      2.09458      0.31436        -0.000675      0.002344      0.001733
      7.77717     -1.54025      7.19674         0.003335      0.002105     -0.000274
      7.90332      9.62635      0.30024         0.001361      0.000901     -0.003658
      5.91128      5.96260      7.19165         0.000434     -0.001067      0.000427
      3.85312     -1.58129      5.49216         0.000559     -0.002620      0.000012
 -----------------------------------------------------------------------------------
    total drift:                               -0.034076     -0.069614     -0.040303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19388647 eV

  energy  without entropy=    -2095.16567699  energy(sigma->0) =    -2095.17978173

 d Force = 0.6997994E-04[ 0.602E-04, 0.797E-04]  d Energy = 0.6916324E-04 0.817E-06
 d Force =-0.1171599E-01[-0.118E-01,-0.117E-01]  d Ewald  =-0.1171677E-01 0.775E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      7.6635: real time      7.7073


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.164E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7093
 eigenvalue spectrum of G is  1.4997  0.2993  0.3289


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time     17.3405: real time     18.5833
    FEWALD:  cpu time      0.2298: real time      0.2310
    ORTHCH:  cpu time      5.5644: real time      5.5980
    POTLOK:  cpu time      7.2706: real time      7.4715
    EDDIAG:  cpu time     87.6346: real time     88.2649
    CHARGE:  cpu time      0.2536: real time      0.2553
 writing wavefunctions
     LOOP+:  cpu time   1635.5210: real time   1655.4567


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2407: real time      0.2432
    SETDIJ:  cpu time      2.6862: real time      2.6992
    TRIAL :  cpu time     85.8135: real time     86.3532
    CORREC:  cpu time     86.6844: real time     87.1559
    CHARGE:  cpu time      0.2575: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.6976: real time    176.7257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4670770E-04  (-0.4418314E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858642 magnetization       3.5726776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54509959
  -Hartree energ DENC   =    -27113.73458821
  -exchange      EXHF   =      4799.99094088
  -V(xc)+E(xc)   XCENC  =      1967.01494271
  PAW double counting   =    318910.86612603  -318033.35520666
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18046406
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19383928 eV

  energy without entropy =    -2095.16562980  energy(sigma->0) =    -2095.17973454
  exchange ACFDT corr.  =        -0.62463428  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2426: real time      0.2439
    SETDIJ:  cpu time      2.7014: real time      2.7119
    TRIAL :  cpu time     85.7497: real time     86.2338
    CORREC:  cpu time     86.8766: real time     87.3562
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.8412: real time    176.8207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4442057E-04  (-0.7594339E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858979 magnetization       3.5726726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54509959
  -Hartree energ DENC   =    -27113.71683050
  -exchange      EXHF   =      4799.98977045
  -V(xc)+E(xc)   XCENC  =      1967.01440070
  PAW double counting   =    318910.11133032  -318032.60079140
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19617329
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19388370 eV

  energy without entropy =    -2095.16567422  energy(sigma->0) =    -2095.17977896
  exchange ACFDT corr.  =        -0.62464549  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2445
    SETDIJ:  cpu time      2.6939: real time      2.7051
    TRIAL :  cpu time     85.7995: real time     86.2498
    CORREC:  cpu time     86.5134: real time     86.9682
    CHARGE:  cpu time      0.2576: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    175.5190: real time    176.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7596622E-05  (-0.1470468E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859070 magnetization       3.5726731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54509959
  -Hartree energ DENC   =    -27113.72694292
  -exchange      EXHF   =      4799.99084233
  -V(xc)+E(xc)   XCENC  =      1967.01491029
  PAW double counting   =    318910.59461279  -318033.08380080
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18792302
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19389130 eV

  energy without entropy =    -2095.16568182  energy(sigma->0) =    -2095.17978656
  exchange ACFDT corr.  =        -0.62465209  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6961: real time      2.7071
    TRIAL :  cpu time     85.7378: real time     86.2165
    CORREC:  cpu time     86.7754: real time     87.2311
    CHARGE:  cpu time      0.2617: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    175.7246: real time    176.6748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433425E-05  (-0.3798694E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859027 magnetization       3.5726715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54509959
  -Hartree energ DENC   =    -27113.72531890
  -exchange      EXHF   =      4799.99068031
  -V(xc)+E(xc)   XCENC  =      1967.01484669
  PAW double counting   =    318910.70080912  -318033.19017160
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18914839
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19389273 eV

  energy without entropy =    -2095.16568325  energy(sigma->0) =    -2095.17978799
  exchange ACFDT corr.  =        -0.62465551  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2443
    SETDIJ:  cpu time      2.6937: real time      2.7047
    TRIAL :  cpu time     85.9558: real time     86.4184
    CORREC:  cpu time     86.7454: real time     87.1897
    EDDIAG:  cpu time     83.2118: real time     83.6394
    CHARGE:  cpu time      0.2947: real time      0.2962
    --------------------------------------------
      LOOP:  cpu time    259.1545: real time    260.5054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3595005E-06  (-0.1290189E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858999 magnetization       3.5726692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54509959
  -Hartree energ DENC   =    -27113.72461365
  -exchange      EXHF   =      4799.99055769
  -V(xc)+E(xc)   XCENC  =      1967.01479015
  PAW double counting   =    318910.54614625  -318033.03555860
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18961597
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19389309 eV

  energy without entropy =    -2095.16568361  energy(sigma->0) =    -2095.17978835
  exchange ACFDT corr.  =        -0.62465878  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9806


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0990       3  -5.2821       4  -5.1664       5  -5.1303
       6  -5.1742       7  -5.1361       8  -5.2679       9  -5.2532      10  -5.1527
      11  -5.1702      12  -5.0968      13  -5.1922      14  -5.2075      15  -5.1160
      16  -5.2707      17 -70.7246      18 -70.7505      19 -70.7000      20 -70.7313
      21 -71.1978      22 -70.6962      23 -70.7077      24 -70.7329      25 -70.6936
      26 -70.8874      27 -70.7353      28 -70.7027      29 -70.7406      30 -70.7825
      31 -71.0749      32 -81.9821      33 -82.0306      34 -82.0860      35 -82.0962
      36 -82.0049      37 -81.9674      38 -82.0268      39 -82.0203      40 -82.0962
      41 -82.0779      42 -81.9731      43 -81.9527      44 -82.0674      45 -82.1518
      46 -81.9924      47 -81.9826      48 -82.0564      49 -82.1341      50 -81.9679
      51 -81.9910      52 -82.1383      53 -81.9941      54 -81.9561      55 -81.9627
      56 -81.9809      57 -81.9798      58 -82.0869      59 -82.0169      60 -82.0015
      61 -81.9871      62 -82.0460      63 -82.1242      64 -82.0186      65 -81.6578
      66 -81.6298      67 -81.6219      68 -81.6589      69 -81.8189      70 -81.6092
      71 -81.6228      72 -81.6285      73 -81.5802      74 -82.0562      75 -81.6581
      76 -81.6192      77 -81.6253      78 -81.6658      79 -82.2763      80 -63.4563
      81 -63.6215      82 -63.3794      83 -63.3930      84 -63.8159      85 -63.5159
      86 -63.4361      87 -63.3836      88 -63.3963      89 -63.4489      90 -63.4797
      91 -63.5996      92 -63.4217      93 -63.3808      94 -63.4962      95 -63.4277
      96 -64.5088      97 -64.3294      98 -64.2414      99 -64.2365     100 -64.3107
     101 -64.3616     102 -64.2163     103 -64.2349     104 -64.2423     105 -64.2110
     106 -64.5575     107 -64.2748     108 -64.2423     109 -64.2481     110 -64.2960
     111 -64.6568     112 -63.3802     113 -63.8631     114 -63.2996     115 -63.3430
     116 -63.7157     117 -63.3469     118 -63.2934     119 -63.2977     120 -63.3071
     121 -63.3306     122 -63.3752     123 -63.4161     124 -63.3499     125 -63.3082
     126 -63.4854     127 -63.4050     128 -64.3885     129 -64.1986     130 -64.1216
     131 -64.1489     132 -64.1593     133 -64.2380     134 -64.1232     135 -64.1096
     136 -64.1114     137 -64.0853     138 -64.4296     139 -64.1865     140 -64.1303
     141 -64.1178     142 -64.2089     143 -64.5627     144 -64.2937     145 -63.1026
     146 -63.1174     147 -63.0827     148 -63.1146     149 -63.4455     150 -63.0637
     151 -63.0960     152 -63.1035     153 -63.0488     154 -63.4008     155 -63.1063
     156 -63.0791     157 -63.1019     158 -63.1295     159 -64.0913     160 -64.1840
     161 -64.2620     162 -64.1776     163 -64.1752     164 -64.2212     165 -64.1467
     166 -64.1366     167 -64.1533     168 -64.2008     169 -64.1698     170 -64.1640
     171 -64.1306     172 -64.2166     173 -64.2181     174 -64.1586     175 -64.2007
     176 -63.1003     177 -63.0392     178 -64.3557     179 -63.1250     180 -63.0618
     181 -63.0775     182 -63.1195     183 -64.5841     184 -63.3961     185 -63.1059
     186 -63.0891     187 -63.0599     188 -63.1172     189 -63.3464     190 -63.0525
     191 -63.1007     192 -64.2403     193 -64.2143     194 -64.3061     195 -64.2943
     196 -64.2202     197 -64.2148     198 -64.2641     199 -64.3054     200 -64.2997
     201 -64.3765     202 -64.1940     203 -64.2020     204 -64.3704     205 -64.2804
     206 -64.1936     207 -64.2097     208 -42.6989



 E-fermi :  -1.2426     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2247444712

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8138      1.00000
      2     -23.7508      1.00000
      3     -23.7173      1.00000
      4     -23.6965      1.00000
      5     -23.5924      1.00000
      6     -23.5836      1.00000
      7     -23.5555      1.00000
      8     -23.5508      1.00000
      9     -23.4646      1.00000
     10     -23.3744      1.00000
     11     -23.3373      1.00000
     12     -23.2873      1.00000
     13     -23.2710      1.00000
     14     -23.2543      1.00000
     15     -23.2466      1.00000
     16     -23.2255      1.00000
     17     -23.0490      1.00000
     18     -23.0282      1.00000
     19     -23.0117      1.00000
     20     -22.9971      1.00000
     21     -22.9893      1.00000
     22     -22.9839      1.00000
     23     -22.9622      1.00000
     24     -22.9582      1.00000
     25     -22.9517      1.00000
     26     -22.9460      1.00000
     27     -22.9308      1.00000
     28     -22.9266      1.00000
     29     -22.7007      1.00000
     30     -22.6197      1.00000
     31     -22.5770      1.00000
     32     -22.5493      1.00000
     33     -22.4482      1.00000
     34     -22.3986      1.00000
     35     -22.3677      1.00000
     36     -22.3444      1.00000
     37     -22.3393      1.00000
     38     -22.3365      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2980      1.00000
     42     -22.2894      1.00000
     43     -22.2753      1.00000
     44     -22.2615      1.00000
     45     -22.1369      1.00000
     46     -21.9728      1.00000
     47     -21.9373      1.00000
     48     -21.9061      1.00000
     49     -21.8616      1.00000
     50     -21.8565      1.00000
     51     -21.8529      1.00000
     52     -21.8282      1.00000
     53     -21.8204      1.00000
     54     -21.8177      1.00000
     55     -21.8155      1.00000
     56     -21.8135      1.00000
     57     -21.8060      1.00000
     58     -21.8003      1.00000
     59     -21.7976      1.00000
     60     -21.7908      1.00000
     61     -21.7857      1.00000
     62     -21.7786      1.00000
     63     -21.7606      1.00000
     64     -21.7539      1.00000
     65     -21.7495      1.00000
     66     -21.7440      1.00000
     67     -21.7382      1.00000
     68     -21.5974      1.00000
     69     -21.5801      1.00000
     70     -21.5163      1.00000
     71     -21.4933      1.00000
     72     -21.4786      1.00000
     73     -21.4468      1.00000
     74     -21.4340      1.00000
     75     -21.4121      1.00000
     76     -21.4003      1.00000
     77     -21.3828      1.00000
     78     -21.3718      1.00000
     79     -21.3642      1.00000
     80     -21.3559      1.00000
     81     -21.3243      1.00000
     82     -21.3161      1.00000
     83     -21.2887      1.00000
     84     -21.2857      1.00000
     85     -21.2779      1.00000
     86     -21.2651      1.00000
     87     -21.2329      1.00000
     88     -21.1529      1.00000
     89     -21.1432      1.00000
     90     -21.0875      1.00000
     91     -21.0800      1.00000
     92     -21.0701      1.00000
     93     -21.0476      1.00000
     94     -21.0461      1.00000
     95     -21.0290      1.00000
     96     -21.0109      1.00000
     97     -21.0007      1.00000
     98     -20.9868      1.00000
     99     -20.9819      1.00000
    100     -20.9747      1.00000
    101     -20.9707      1.00000
    102     -20.9614      1.00000
    103     -20.9542      1.00000
    104     -20.9528      1.00000
    105     -20.9316      1.00000
    106     -20.9160      1.00000
    107     -20.9142      1.00000
    108     -20.9054      1.00000
    109     -20.8959      1.00000
    110     -20.8859      1.00000
    111     -20.8799      1.00000
    112     -20.8757      1.00000
    113     -20.8723      1.00000
    114     -20.8708      1.00000
    115     -20.8349      1.00000
    116     -20.8227      1.00000
    117     -20.7332      1.00000
    118     -20.7268      1.00000
    119     -20.6965      1.00000
    120     -20.6862      1.00000
    121     -20.6559      1.00000
    122     -20.6503      1.00000
    123     -20.5450      1.00000
    124     -20.5417      1.00000
    125     -20.5218      1.00000
    126     -20.5152      1.00000
    127     -20.4838      1.00000
    128     -20.4766      1.00000
    129     -13.5593      1.00000
    130     -13.5527      1.00000
    131     -13.5475      1.00000
    132     -13.5413      1.00000
    133     -13.5323      1.00000
    134     -13.5299      1.00000
    135     -13.5228      1.00000
    136     -13.5154      1.00000
    137     -13.5123      1.00000
    138     -13.4996      1.00000
    139     -13.4981      1.00000
    140     -13.4900      1.00000
    141     -13.4851      1.00000
    142     -13.4816      1.00000
    143     -13.4760      1.00000
    144     -13.4744      1.00000
    145     -13.4619      1.00000
    146     -13.4570      1.00000
    147     -13.4545      1.00000
    148     -13.4538      1.00000
    149     -13.4482      1.00000
    150     -13.4474      1.00000
    151     -13.4351      1.00000
    152     -13.4292      1.00000
    153     -13.4250      1.00000
    154     -13.4236      1.00000
    155     -13.4182      1.00000
    156     -13.4160      1.00000
    157     -13.4084      1.00000
    158     -13.4075      1.00000
    159     -13.3957      1.00000
    160     -13.3935      1.00000
    161     -13.3903      1.00000
    162     -13.3853      1.00000
    163     -13.3850      1.00000
    164     -13.3802      1.00000
    165     -13.3764      1.00000
    166     -13.3736      1.00000
    167     -13.3720      1.00000
    168     -13.3702      1.00000
    169     -13.3557      1.00000
    170     -13.3537      1.00000
    171     -13.3507      1.00000
    172     -13.3370      1.00000
    173     -13.3346      1.00000
    174     -13.3217      1.00000
    175     -13.3050      1.00000
    176     -13.3009      1.00000
    177     -11.5751      1.00000
    178     -11.4688      1.00000
    179     -11.3958      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9543      1.00000
    183     -10.8621      1.00000
    184     -10.8371      1.00000
    185     -10.8208      1.00000
    186     -10.8028      1.00000
    187     -10.7506      1.00000
    188     -10.7170      1.00000
    189     -10.6786      1.00000
    190     -10.6041      1.00000
    191     -10.5695      1.00000
    192     -10.5218      1.00000
    193     -10.2139      1.00000
    194     -10.1582      1.00000
    195     -10.1245      1.00000
    196     -10.0999      1.00000
    197     -10.0406      1.00000
    198     -10.0013      1.00000
    199      -9.9662      1.00000
    200      -9.9626      1.00000
    201      -9.9318      1.00000
    202      -9.8330      1.00000
    203      -9.8044      1.00000
    204      -9.7729      1.00000
    205      -9.5420      1.00000
    206      -9.4754      1.00000
    207      -9.3114      1.00000
    208      -9.2646      1.00000
    209      -9.0639      1.00000
    210      -9.0369      1.00000
    211      -9.0211      1.00000
    212      -8.9319      1.00000
    213      -8.8905      1.00000
    214      -8.8441      1.00000
    215      -8.8357      1.00000
    216      -8.8079      1.00000
    217      -8.8059      1.00000
    218      -8.7819      1.00000
    219      -8.7594      1.00000
    220      -8.7439      1.00000
    221      -8.6402      1.00000
    222      -8.5754      1.00000
    223      -8.4730      1.00000
    224      -8.4028      1.00000
    225      -8.3553      1.00000
    226      -8.1984      1.00000
    227      -8.1866      1.00000
    228      -8.1422      1.00000
    229      -8.0590      1.00000
    230      -8.0354      1.00000
    231      -7.9926      1.00000
    232      -7.9828      1.00000
    233      -7.9719      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9008      1.00000
    237      -7.8895      1.00000
    238      -7.8619      1.00000
    239      -7.8392      1.00000
    240      -7.8210      1.00000
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    242      -7.7852      1.00000
    243      -7.7729      1.00000
    244      -7.7170      1.00000
    245      -7.7127      1.00000
    246      -7.6909      1.00000
    247      -7.6650      1.00000
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    250      -7.5539      1.00000
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    252      -7.5260      1.00000
    253      -7.5150      1.00000
    254      -7.4698      1.00000
    255      -7.4474      1.00000
    256      -7.4031      1.00000
    257      -7.3973      1.00000
    258      -7.3917      1.00000
    259      -7.3425      1.00000
    260      -7.3319      1.00000
    261      -7.2827      1.00000
    262      -7.1976      1.00000
    263      -6.8871      1.00000
    264      -6.8547      1.00000
    265      -6.8338      1.00000
    266      -6.7999      1.00000
    267      -6.7750      1.00000
    268      -6.7693      1.00000
    269      -6.7436      1.00000
    270      -6.7366      1.00000
    271      -6.7015      1.00000
    272      -6.6939      1.00000
    273      -6.6775      1.00000
    274      -6.6548      1.00000
    275      -6.6406      1.00000
    276      -6.5981      1.00000
    277      -6.5945      1.00000
    278      -6.5683      1.00000
    279      -6.5505      1.00000
    280      -6.5442      1.00000
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    282      -6.4840      1.00000
    283      -6.4645      1.00000
    284      -6.4295      1.00000
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    286      -6.3992      1.00000
    287      -6.3870      1.00000
    288      -6.3704      1.00000
    289      -6.3598      1.00000
    290      -6.3143      1.00000
    291      -6.2891      1.00000
    292      -6.2830      1.00000
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    295      -6.2055      1.00000
    296      -6.1852      1.00000
    297      -6.1803      1.00000
    298      -6.1685      1.00000
    299      -6.1423      1.00000
    300      -6.1268      1.00000
    301      -6.1102      1.00000
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    544      -2.2411      1.00000
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    547      -2.2170      1.00000
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    549      -2.1495      1.00000
    550      -2.1222      1.00000
    551      -2.0872      1.00000
    552      -2.0803      1.00000
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    556      -1.9211      1.00000
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    565      -1.2248      0.50000
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    700      11.1738      0.00000
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    729      11.7362      0.00000
    730      11.7482      0.00000
    731      11.8061      0.00000
    732      11.8121      0.00000
    733      11.8377      0.00000
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    735      11.8521      0.00000
    736      11.8552      0.00000
    737      11.8638      0.00000
    738      11.8736      0.00000
    739      11.9092      0.00000
    740      11.9248      0.00000
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    745      11.9913      0.00000
    746      12.0006      0.00000
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    750      12.0387      0.00000
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    765      12.2433      0.00000
    766      12.2640      0.00000
    767      12.2777      0.00000
    768      12.3369      0.00000
 Fermi energy:        -1.2425653058

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7796      1.00000
      2     -23.7474      1.00000
      3     -23.7188      1.00000
      4     -23.6911      1.00000
      5     -23.5861      1.00000
      6     -23.5819      1.00000
      7     -23.5553      1.00000
      8     -23.5466      1.00000
      9     -23.4132      1.00000
     10     -23.3826      1.00000
     11     -23.3422      1.00000
     12     -23.2844      1.00000
     13     -23.2642      1.00000
     14     -23.2502      1.00000
     15     -23.2428      1.00000
     16     -23.2216      1.00000
     17     -23.0401      1.00000
     18     -23.0211      1.00000
     19     -23.0048      1.00000
     20     -22.9992      1.00000
     21     -22.9919      1.00000
     22     -22.9794      1.00000
     23     -22.9605      1.00000
     24     -22.9535      1.00000
     25     -22.9490      1.00000
     26     -22.9424      1.00000
     27     -22.9274      1.00000
     28     -22.9218      1.00000
     29     -22.6365      1.00000
     30     -22.6145      1.00000
     31     -22.5775      1.00000
     32     -22.5440      1.00000
     33     -22.4311      1.00000
     34     -22.3824      1.00000
     35     -22.3593      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3324      1.00000
     39     -22.3113      1.00000
     40     -22.3084      1.00000
     41     -22.3000      1.00000
     42     -22.2874      1.00000
     43     -22.2748      1.00000
     44     -22.2529      1.00000
     45     -21.9641      1.00000
     46     -21.9444      1.00000
     47     -21.9123      1.00000
     48     -21.8627      1.00000
     49     -21.8609      1.00000
     50     -21.8487      1.00000
     51     -21.8367      1.00000
     52     -21.8205      1.00000
     53     -21.8186      1.00000
     54     -21.8174      1.00000
     55     -21.8132      1.00000
     56     -21.8068      1.00000
     57     -21.7999      1.00000
     58     -21.7977      1.00000
     59     -21.7905      1.00000
     60     -21.7857      1.00000
     61     -21.7781      1.00000
     62     -21.7581      1.00000
     63     -21.7495      1.00000
     64     -21.7439      1.00000
     65     -21.7384      1.00000
     66     -21.7337      1.00000
     67     -21.6060      1.00000
     68     -21.5730      1.00000
     69     -21.5368      1.00000
     70     -21.4882      1.00000
     71     -21.4674      1.00000
     72     -21.4450      1.00000
     73     -21.4235      1.00000
     74     -21.4132      1.00000
     75     -21.3811      1.00000
     76     -21.3708      1.00000
     77     -21.3651      1.00000
     78     -21.3239      1.00000
     79     -21.3230      1.00000
     80     -21.2886      1.00000
     81     -21.2849      1.00000
     82     -21.2742      1.00000
     83     -21.2456      1.00000
     84     -21.2218      1.00000
     85     -21.1634      1.00000
     86     -21.1609      1.00000
     87     -21.1403      1.00000
     88     -21.1213      1.00000
     89     -21.0968      1.00000
     90     -21.0774      1.00000
     91     -21.0673      1.00000
     92     -21.0626      1.00000
     93     -21.0450      1.00000
     94     -21.0417      1.00000
     95     -21.0098      1.00000
     96     -21.0010      1.00000
     97     -20.9960      1.00000
     98     -20.9818      1.00000
     99     -20.9748      1.00000
    100     -20.9724      1.00000
    101     -20.9704      1.00000
    102     -20.9606      1.00000
    103     -20.9533      1.00000
    104     -20.9442      1.00000
    105     -20.9162      1.00000
    106     -20.9157      1.00000
    107     -20.9138      1.00000
    108     -20.8976      1.00000
    109     -20.8935      1.00000
    110     -20.8841      1.00000
    111     -20.8790      1.00000
    112     -20.8724      1.00000
    113     -20.8707      1.00000
    114     -20.8346      1.00000
    115     -20.8283      1.00000
    116     -20.8226      1.00000
    117     -20.7328      1.00000
    118     -20.7269      1.00000
    119     -20.6957      1.00000
    120     -20.6863      1.00000
    121     -20.6558      1.00000
    122     -20.6503      1.00000
    123     -20.5447      1.00000
    124     -20.5415      1.00000
    125     -20.5210      1.00000
    126     -20.5153      1.00000
    127     -20.4838      1.00000
    128     -20.4766      1.00000
    129     -13.5596      1.00000
    130     -13.5527      1.00000
    131     -13.5475      1.00000
    132     -13.5413      1.00000
    133     -13.5325      1.00000
    134     -13.5299      1.00000
    135     -13.5228      1.00000
    136     -13.5154      1.00000
    137     -13.5122      1.00000
    138     -13.4996      1.00000
    139     -13.4984      1.00000
    140     -13.4895      1.00000
    141     -13.4853      1.00000
    142     -13.4818      1.00000
    143     -13.4762      1.00000
    144     -13.4744      1.00000
    145     -13.4613      1.00000
    146     -13.4570      1.00000
    147     -13.4545      1.00000
    148     -13.4538      1.00000
    149     -13.4482      1.00000
    150     -13.4474      1.00000
    151     -13.4350      1.00000
    152     -13.4292      1.00000
    153     -13.4249      1.00000
    154     -13.4236      1.00000
    155     -13.4182      1.00000
    156     -13.4156      1.00000
    157     -13.4084      1.00000
    158     -13.4075      1.00000
    159     -13.3957      1.00000
    160     -13.3935      1.00000
    161     -13.3903      1.00000
    162     -13.3852      1.00000
    163     -13.3850      1.00000
    164     -13.3802      1.00000
    165     -13.3764      1.00000
    166     -13.3735      1.00000
    167     -13.3720      1.00000
    168     -13.3702      1.00000
    169     -13.3557      1.00000
    170     -13.3536      1.00000
    171     -13.3507      1.00000
    172     -13.3369      1.00000
    173     -13.3346      1.00000
    174     -13.3217      1.00000
    175     -13.3049      1.00000
    176     -13.3009      1.00000
    177     -11.5685      1.00000
    178     -11.4562      1.00000
    179     -11.3792      1.00000
    180     -11.3418      1.00000
    181     -10.9567      1.00000
    182     -10.9410      1.00000
    183     -10.8281      1.00000
    184     -10.8167      1.00000
    185     -10.8094      1.00000
    186     -10.7711      1.00000
    187     -10.7132      1.00000
    188     -10.6984      1.00000
    189     -10.6569      1.00000
    190     -10.5912      1.00000
    191     -10.5496      1.00000
    192     -10.4920      1.00000
    193     -10.1664      1.00000
    194     -10.1227      1.00000
    195     -10.0951      1.00000
    196     -10.0566      1.00000
    197     -10.0334      1.00000
    198      -9.9949      1.00000
    199      -9.9505      1.00000
    200      -9.9073      1.00000
    201      -9.8362      1.00000
    202      -9.8138      1.00000
    203      -9.7731      1.00000
    204      -9.7674      1.00000
    205      -9.2569      1.00000
    206      -9.0577      1.00000
    207      -8.9871      1.00000
    208      -8.9579      1.00000
    209      -8.9160      1.00000
    210      -8.8862      1.00000
    211      -8.8292      1.00000
    212      -8.8225      1.00000
    213      -8.7956      1.00000
    214      -8.7829      1.00000
    215      -8.7642      1.00000
    216      -8.6653      1.00000
    217      -8.6171      1.00000
    218      -8.4767      1.00000
    219      -8.4173      1.00000
    220      -8.3729      1.00000
    221      -8.2189      1.00000
    222      -8.1881      1.00000
    223      -8.1314      1.00000
    224      -8.0762      1.00000
    225      -8.0370      1.00000
    226      -8.0079      1.00000
    227      -7.9865      1.00000
    228      -7.9690      1.00000
    229      -7.9635      1.00000
    230      -7.9121      1.00000
    231      -7.9038      1.00000
    232      -7.8877      1.00000
    233      -7.8594      1.00000
    234      -7.8390      1.00000
    235      -7.8218      1.00000
    236      -7.8099      1.00000
    237      -7.7852      1.00000
    238      -7.7762      1.00000
    239      -7.7206      1.00000
    240      -7.7129      1.00000
    241      -7.6929      1.00000
    242      -7.6857      1.00000
    243      -7.6322      1.00000
    244      -7.5883      1.00000
    245      -7.5579      1.00000
    246      -7.5476      1.00000
    247      -7.5265      1.00000
    248      -7.4982      1.00000
    249      -7.4736      1.00000
    250      -7.4570      1.00000
    251      -7.4040      1.00000
    252      -7.3978      1.00000
    253      -7.3616      1.00000
    254      -7.3531      1.00000
    255      -7.3217      1.00000
    256      -7.2662      1.00000
    257      -7.1164      1.00000
    258      -6.9985      1.00000
    259      -6.8719      1.00000
    260      -6.8445      1.00000
    261      -6.8018      1.00000
    262      -6.7888      1.00000
    263      -6.7790      1.00000
    264      -6.7671      1.00000
    265      -6.7568      1.00000
    266      -6.7393      1.00000
    267      -6.7202      1.00000
    268      -6.6966      1.00000
    269      -6.6785      1.00000
    270      -6.6617      1.00000
    271      -6.6514      1.00000
    272      -6.6220      1.00000
    273      -6.5914      1.00000
    274      -6.5800      1.00000
    275      -6.5521      1.00000
    276      -6.5444      1.00000
    277      -6.5425      1.00000
    278      -6.5031      1.00000
    279      -6.4870      1.00000
    280      -6.4686      1.00000
    281      -6.4431      1.00000
    282      -6.4207      1.00000
    283      -6.3990      1.00000
    284      -6.3899      1.00000
    285      -6.3741      1.00000
    286      -6.3640      1.00000
    287      -6.3573      1.00000
    288      -6.2989      1.00000
    289      -6.2785      1.00000
    290      -6.2492      1.00000
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    292      -6.2189      1.00000
    293      -6.2004      1.00000
    294      -6.1655      1.00000
    295      -6.1485      1.00000
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    297      -6.1268      1.00000
    298      -6.1116      1.00000
    299      -6.0695      1.00000
    300      -6.0571      1.00000
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    304      -5.9811      1.00000
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    310      -5.7529      1.00000
    311      -5.7370      1.00000
    312      -5.7012      1.00000
    313      -5.6666      1.00000
    314      -5.5534      1.00000
    315      -5.5122      1.00000
    316      -5.4885      1.00000
    317      -5.4493      1.00000
    318      -5.4091      1.00000
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    320      -5.3684      1.00000
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    336      -5.0110      1.00000
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    767      12.2993      0.00000
    768      12.3507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.052  -0.147  -0.770  -0.058   0.135  -0.033   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.580  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.004
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.037   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.033  -0.071   0.043   0.037   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.004   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.426   0.472   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    173.0870: real time    174.1251
    FORNL :  cpu time      0.7235: real time      0.7271
    STRESS:  cpu time      2.0895: real time      2.0994
    FORCOR:  cpu time      0.2117: real time      0.2127
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.98068-13342.73280-14525.49337   331.59128  -222.56069   895.59310
  Hartree  8697.43664  9744.56069  8671.72798   208.02320  -169.96804   711.07123
  E(xc)   -3261.09871 -3257.02361 -3259.96118    -0.99745    -0.05627     0.28550
  Local  -10022.84242-12221.88633 -9966.04680  -534.87680   397.13419 -1603.00481
  n-local  -530.35044  -581.90314  -550.31581    13.05328     0.03114    -3.28408
  augment   651.96116   657.59523   653.55221    -3.81945     0.21657    -0.83845
  Kinetic 19621.64356 19629.99788 19621.10355   -10.55527     7.45866    -1.53316
  Fock    -3082.95779 -3078.52672 -3082.25986     0.35147    -1.31565     0.93821
  -------------------------------------------------------------------------------------
  Total     -48.96830   -52.69843   -40.47290     2.77025    10.93991    -0.77246
  in kB     -25.88664   -27.85854   -21.39562     1.46447     5.78328    -0.40835
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.893E+01 0.306E+02   -.389E+01 0.925E+01 -.300E+02   0.282E+00 -.227E+00 -.430E+00
   0.198E+01 -.591E+01 0.206E+02   -.234E+01 0.565E+01 -.201E+02   0.261E+00 0.187E+00 -.372E+00
   0.127E+01 0.695E+01 0.276E+02   -.121E+01 -.774E+01 -.272E+02   -.333E-01 0.577E+00 -.279E+00
   -.409E+01 -.115E+02 0.314E+02   0.362E+01 0.110E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.706E+01 0.318E+02   -.441E+01 0.684E+01 -.311E+02   0.207E+00 0.166E+00 -.455E+00
   0.567E+01 0.424E+01 0.232E+02   -.597E+01 -.418E+01 -.227E+02   0.221E+00 -.349E-01 -.388E+00
   0.725E+00 -.610E+01 0.290E+02   -.122E+01 0.571E+01 -.285E+02   0.361E+00 0.287E+00 -.392E+00
   0.194E+02 -.176E+02 0.267E+02   -.192E+02 0.168E+02 -.263E+02   -.110E+00 0.584E+00 -.348E+00
   0.209E+00 0.171E+01 -.186E+02   0.310E-01 -.140E+01 0.182E+02   -.179E+00 -.235E+00 0.255E+00
   -.108E+01 0.899E+01 -.272E+02   0.135E+01 -.867E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.276E+01 0.653E+01 -.287E+02   0.305E+01 -.648E+01 0.280E+02   -.220E+00 -.349E-01 0.509E+00
   -.370E+01 0.448E+01 -.258E+02   0.402E+01 -.423E+01 0.252E+02   -.234E+00 -.182E+00 0.409E+00
   -.663E+01 0.279E+01 -.223E+02   0.701E+01 -.244E+01 0.219E+02   -.278E+00 -.262E+00 0.347E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.269E+00
   -.424E+01 0.726E+01 -.265E+02   0.458E+01 -.700E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.268E+01 -.130E+02 -.334E+02   0.307E+01 0.126E+02 0.327E+02   -.293E+00 0.230E+00 0.516E+00
   -.135E+02 -.494E+01 -.565E+01   0.126E+02 0.458E+01 0.480E+01   0.871E+00 0.392E+00 0.887E+00
   -.111E+02 -.795E+01 -.704E+01   0.104E+02 0.726E+01 0.620E+01   0.774E+00 0.753E+00 0.879E+00
   -.123E+02 -.714E+01 -.603E+01   0.115E+02 0.641E+01 0.525E+01   0.799E+00 0.798E+00 0.809E+00
   -.113E+02 -.738E+01 -.454E+01   0.108E+02 0.676E+01 0.386E+01   0.544E+00 0.673E+00 0.702E+00
   -.119E+02 -.570E+01 -.619E+01   0.118E+02 0.614E+01 0.592E+01   0.381E-01 -.437E+00 0.281E+00
   -.123E+02 -.618E+01 -.522E+01   0.115E+02 0.555E+01 0.442E+01   0.792E+00 0.689E+00 0.828E+00
   -.112E+02 -.679E+01 -.579E+01   0.105E+02 0.615E+01 0.509E+01   0.806E+00 0.697E+00 0.727E+00
   0.128E+02 0.822E+01 0.653E+01   -.120E+02 -.755E+01 -.572E+01   -.793E+00 -.721E+00 -.845E+00
   0.127E+02 0.549E+01 0.557E+01   -.119E+02 -.488E+01 -.480E+01   -.802E+00 -.673E+00 -.799E+00
   0.147E+02 0.729E+01 0.902E+01   -.141E+02 -.658E+01 -.867E+01   -.558E+00 -.768E+00 -.358E+00
   0.130E+02 0.868E+01 0.575E+01   -.123E+02 -.800E+01 -.488E+01   -.778E+00 -.738E+00 -.909E+00
   0.115E+02 0.698E+01 0.506E+01   -.107E+02 -.629E+01 -.431E+01   -.848E+00 -.748E+00 -.772E+00
   0.969E+01 0.247E+01 0.283E+01   -.892E+01 -.185E+01 -.200E+01   -.815E+00 -.679E+00 -.860E+00
   0.116E+02 0.687E+01 0.722E+01   -.108E+02 -.620E+01 -.639E+01   -.887E+00 -.723E+00 -.856E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.151E+01   -.750E+00 -.162E+01 0.818E-01
   -.189E+02 -.126E+02 -.173E+02   0.211E+02 0.130E+02 0.168E+02   -.214E+01 -.420E+00 0.482E+00
   -.156E+02 -.169E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.559E+00 0.639E+00
   -.226E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.117E+02   -.237E+01 0.138E+00 0.719E+00
   -.192E+02 -.593E+01 -.225E+02   0.211E+02 0.592E+01 0.220E+02   -.186E+01 0.693E-02 0.447E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.489E+00 0.702E+00
   -.192E+02 -.142E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.383E+00 0.433E+00
   -.168E+02 -.119E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.262E+00 0.404E+00
   -.185E+02 -.104E+02 -.193E+02   0.208E+02 0.106E+02 0.187E+02   -.228E+01 -.146E+00 0.609E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.868E-02 -.600E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.166E+01 0.107E+00 -.473E+00
   0.194E+02 0.129E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.215E+01 0.436E+00 -.585E+00
   0.186E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.389E+00 -.435E+00
   0.226E-01 0.989E+01 0.190E+02   -.167E+01 -.103E+02 -.183E+02   0.163E+01 0.428E+00 -.742E+00
   0.185E+02 0.119E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.203E+00 -.928E+00
   0.178E+02 0.100E+02 0.176E+02   -.198E+02 -.103E+02 -.170E+02   0.202E+01 0.315E+00 -.620E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.565E+00 -.649E+00
   -.698E+01 0.578E+01 -.234E+02   0.949E+01 -.536E+01 0.205E+02   -.248E+01 -.411E+00 0.287E+01
   0.571E+01 0.534E+01 -.385E+02   -.365E+01 -.542E+01 0.367E+02   -.204E+01 0.832E-01 0.179E+01
   -.961E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.903E-01 0.262E+01
   -.927E+01 0.849E+01 -.270E+02   0.115E+02 -.853E+01 0.243E+02   -.223E+01 0.347E-01 0.261E+01
   -.964E+01 0.663E+01 -.249E+02   0.113E+02 -.650E+01 0.230E+02   -.167E+01 -.128E+00 0.190E+01
   -.126E+02 0.768E+01 -.285E+02   0.148E+02 -.743E+01 0.256E+02   -.211E+01 -.242E+00 0.290E+01
   -.653E+01 0.103E+02 -.255E+02   0.892E+01 -.102E+02 0.228E+02   -.235E+01 -.108E+00 0.267E+01
   -.747E+01 0.934E+01 -.253E+02   0.984E+01 -.921E+01 0.227E+02   -.233E+01 -.132E+00 0.258E+01
   0.127E+02 -.139E+02 0.260E+02   -.151E+02 0.138E+02 -.234E+02   0.242E+01 0.470E-01 -.260E+01
   0.911E+01 -.909E+01 0.235E+02   -.114E+02 0.907E+01 -.210E+02   0.230E+01 0.274E-01 -.247E+01
   0.969E+01 -.377E+01 0.254E+02   -.122E+02 0.303E+01 -.224E+02   0.247E+01 0.736E+00 -.301E+01
   0.604E+01 -.927E+01 0.269E+02   -.845E+01 0.891E+01 -.246E+02   0.238E+01 0.350E+00 -.224E+01
   0.210E+01 -.164E+02 0.248E+02   -.440E+01 0.163E+02 -.223E+02   0.228E+01 0.593E-01 -.253E+01
   0.695E+01 -.871E+01 0.233E+02   -.933E+01 0.875E+01 -.205E+02   0.235E+01 -.379E-01 -.273E+01
   0.656E+01 -.650E+01 0.247E+02   -.855E+01 0.627E+01 -.224E+02   0.196E+01 0.226E+00 -.231E+01
   0.782E+01 -.105E+02 0.281E+02   -.101E+02 0.969E+01 -.247E+02   0.223E+01 0.829E+00 -.335E+01
   0.178E+01 -.245E+02 0.551E+01   -.507E+01 0.230E+02 -.544E+01   0.323E+01 0.149E+01 -.740E-01
   0.267E+00 -.101E+02 -.158E+02   -.374E+01 0.812E+01 0.180E+02   0.342E+01 0.192E+01 -.222E+01
   0.106E+01 -.138E+02 -.112E+02   -.426E+01 0.119E+02 0.130E+02   0.315E+01 0.184E+01 -.178E+01
   0.110E+01 -.180E+02 -.129E+02   -.446E+01 0.160E+02 0.148E+02   0.331E+01 0.199E+01 -.193E+01
   0.346E+00 -.184E+02 -.115E+02   -.357E+01 0.164E+02 0.135E+02   0.317E+01 0.202E+01 -.198E+01
   0.153E+00 -.155E+02 -.149E+02   -.311E+01 0.138E+02 0.164E+02   0.291E+01 0.173E+01 -.145E+01
   0.202E+00 -.150E+02 -.112E+02   -.361E+01 0.131E+02 0.133E+02   0.337E+01 0.190E+01 -.202E+01
   0.137E+01 -.177E+02 -.121E+02   -.452E+01 0.158E+02 0.140E+02   0.309E+01 0.185E+01 -.189E+01
   0.111E+01 0.149E+02 0.139E+02   0.203E+01 -.130E+02 -.158E+02   -.309E+01 -.187E+01 0.183E+01
   -.119E+01 0.162E+02 0.112E+02   0.441E+01 -.141E+02 -.131E+02   -.318E+01 -.199E+01 0.190E+01
   0.138E+02 0.279E+02 0.209E+02   -.124E+02 -.267E+02 -.237E+02   -.142E+01 -.120E+01 0.268E+01
   -.787E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.150E+02   -.327E+01 -.174E+01 0.203E+01
   -.305E+01 0.143E+02 0.132E+02   0.639E+01 -.123E+02 -.152E+02   -.328E+01 -.193E+01 0.198E+01
   -.167E+01 0.154E+02 0.754E+01   0.495E+01 -.134E+02 -.950E+01   -.322E+01 -.190E+01 0.192E+01
   -.481E+01 0.200E+02 0.154E+02   0.804E+01 -.180E+02 -.173E+02   -.317E+01 -.204E+01 0.187E+01
   0.576E+00 0.193E+02 0.128E+02   0.940E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.170E+01
   0.677E+02 0.679E+02 -.183E+02   -.807E+02 -.815E+02 0.248E+02   0.105E+02 0.111E+02 -.529E+01
   0.675E+02 0.674E+02 -.200E+02   -.788E+02 -.810E+02 0.265E+02   0.914E+01 0.110E+02 -.526E+01
   0.646E+02 0.656E+02 -.188E+02   -.773E+02 -.785E+02 0.255E+02   0.103E+02 0.104E+02 -.538E+01
   0.646E+02 0.643E+02 -.204E+02   -.772E+02 -.769E+02 0.269E+02   0.102E+02 0.102E+02 -.531E+01
   -.287E+02 0.944E+02 -.393E+02   0.154E+02 -.108E+03 0.461E+02   0.109E+02 0.112E+02 -.547E+01
   0.615E+02 0.666E+02 -.196E+02   -.745E+02 -.800E+02 0.263E+02   0.105E+02 0.109E+02 -.543E+01
   0.638E+02 0.585E+02 -.233E+02   -.766E+02 -.711E+02 0.300E+02   0.103E+02 0.102E+02 -.544E+01
   0.636E+02 0.642E+02 -.220E+02   -.764E+02 -.771E+02 0.286E+02   0.104E+02 0.104E+02 -.537E+01
   -.654E+02 -.649E+02 0.192E+02   0.782E+02 0.777E+02 -.258E+02   -.104E+02 -.104E+02 0.537E+01
   -.640E+02 -.708E+02 0.162E+02   0.769E+02 0.829E+02 -.228E+02   -.105E+02 -.987E+01 0.538E+01
   -.689E+02 -.656E+02 0.222E+02   0.818E+02 0.786E+02 -.285E+02   -.104E+02 -.105E+02 0.509E+01
   -.668E+02 -.508E+02 0.105E+02   0.786E+02 0.629E+02 -.168E+02   -.955E+01 -.980E+01 0.511E+01
   -.629E+02 -.601E+02 0.214E+02   0.756E+02 0.729E+02 -.280E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.685E+02 0.229E+02   0.763E+02 0.817E+02 -.299E+02   -.103E+02 -.107E+02 0.561E+01
   -.582E+02 -.691E+02 0.263E+02   0.703E+02 0.825E+02 -.333E+02   -.981E+01 -.108E+02 0.568E+01
   -.628E+02 -.636E+02 0.186E+02   0.755E+02 0.766E+02 -.251E+02   -.103E+02 -.106E+02 0.529E+01
   -.312E+02 -.578E+02 -.794E+02   0.386E+02 0.670E+02 0.953E+02   -.602E+01 -.744E+01 -.129E+02
   -.162E+02 -.455E+02 -.105E+03   0.218E+02 0.533E+02 0.122E+03   -.452E+01 -.633E+01 -.143E+02
   -.331E+02 -.424E+02 -.818E+02   0.404E+02 0.503E+02 0.977E+02   -.596E+01 -.641E+01 -.129E+02
   -.311E+02 -.518E+02 -.889E+02   0.381E+02 0.599E+02 0.105E+03   -.561E+01 -.660E+01 -.132E+02
   -.314E+02 -.508E+02 -.881E+02   0.388E+02 0.585E+02 0.105E+03   -.597E+01 -.623E+01 -.134E+02
   -.353E+02 -.449E+02 -.930E+02   0.431E+02 0.534E+02 0.109E+03   -.630E+01 -.688E+01 -.131E+02
   -.289E+02 -.455E+02 -.861E+02   0.360E+02 0.534E+02 0.102E+03   -.574E+01 -.637E+01 -.130E+02
   -.295E+02 -.485E+02 -.848E+02   0.368E+02 0.563E+02 0.101E+03   -.596E+01 -.637E+01 -.128E+02
   0.347E+02 0.433E+02 0.896E+02   -.418E+02 -.513E+02 -.106E+03   0.569E+01 0.649E+01 0.131E+02
   0.311E+02 0.475E+02 0.838E+02   -.383E+02 -.553E+02 -.999E+02   0.579E+01 0.631E+01 0.130E+02
   0.411E+02 0.608E+02 0.895E+02   -.481E+02 -.703E+02 -.104E+03   0.572E+01 0.769E+01 0.121E+02
   0.317E+02 0.455E+02 0.893E+02   -.394E+02 -.533E+02 -.105E+03   0.626E+01 0.632E+01 0.129E+02
   0.253E+02 0.405E+02 0.890E+02   -.324E+02 -.484E+02 -.105E+03   0.582E+01 0.633E+01 0.130E+02
   0.307E+02 0.474E+02 0.787E+02   -.382E+02 -.552E+02 -.947E+02   0.607E+01 0.631E+01 0.130E+02
   0.272E+02 0.505E+02 0.896E+02   -.346E+02 -.583E+02 -.106E+03   0.600E+01 0.632E+01 0.130E+02
   0.281E+02 0.476E+02 0.920E+02   -.345E+02 -.579E+02 -.107E+03   0.517E+01 0.831E+01 0.123E+02
   -.104E+03 -.360E+01 0.992E+01   0.121E+03 0.521E+01 -.123E+02   -.145E+02 -.132E+01 0.188E+01
   -.593E+02 -.950E+01 -.830E+02   0.782E+02 0.101E+02 0.812E+02   -.154E+02 -.497E+00 0.156E+01
   -.104E+03 -.914E+00 0.105E+02   0.121E+03 0.291E+01 -.131E+02   -.142E+02 -.163E+01 0.206E+01
   -.103E+03 -.328E+01 0.499E+01   0.121E+03 0.510E+01 -.721E+01   -.142E+02 -.149E+01 0.177E+01
   -.101E+03 0.415E+00 0.942E+01   0.117E+03 -.304E+00 -.114E+02   -.129E+02 -.912E-01 0.155E+01
   -.103E+03 -.214E+01 0.974E+01   0.121E+03 0.355E+01 -.124E+02   -.143E+02 -.115E+01 0.216E+01
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 -----------------------------------------------------------------------------------------------
   0.714E-01 -.195E+01 0.140E+01   0.156E-12 0.380E-12 0.113E-11   0.383E+00 0.121E+01 -.981E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60251      2.73107      4.97240         0.002181      0.009469     -0.007025
      1.60774     -1.00097     11.88595        -0.001899     -0.001225      0.002119
      1.86356     10.10985      4.95482         0.008769     -0.003315      0.000976
     -0.23021      6.48197     11.87431        -0.008969     -0.004401      0.000348
     10.92795      2.64910      4.99020         0.001612      0.000019      0.000637
      8.95252     -0.95908     11.84901         0.002871      0.007122     -0.004186
      9.09617     10.12608      4.99162        -0.006567     -0.003893      0.001410
      7.21212      6.45938     11.84260         0.011309     -0.004471      0.002105
     -0.06797      1.22589      1.92310        -0.002707     -0.003746      0.004704
     -2.03744     -2.43348      8.79694         0.000588      0.000723     -0.000228
     -1.86909      8.70415      1.87781         0.000396     -0.001900      0.001568
     -3.84672      5.08520      8.77549         0.002209      0.000030     -0.003118
      7.27430      1.22776      1.92050         0.002048      0.000023      0.001357
      5.29652     -2.40698      8.82198         0.000992      0.000364      0.002943
      5.47025      8.73339      1.89065         0.000735     -0.000326     -0.001380
      3.48395      5.01740      8.76841         0.001809     -0.008150      0.003495
      1.85041     -5.25457     12.34481        -0.002850     -0.000760      0.003200
      2.03425      5.95060      5.47035        -0.000413      0.000417     -0.000278
      0.05595      2.29420     12.33810         0.000385      0.000343     -0.000729
     11.18746     -1.59386      5.45721         0.000492      0.000791     -0.001208
      9.20380     -5.19808     12.34796        -0.000236      0.001277      0.000183
      9.36323      5.93602      5.46123         0.000757      0.000814     -0.000621
      7.38002      2.28291     12.34161        -0.000264      0.000706     -0.000685
     -0.29703      5.45008      1.41631         0.000529     -0.001609     -0.001400
     -2.27879      1.81203      8.29942         0.001057     -0.000294      0.000177
     -2.12763     12.95627      1.38608        -0.002900     -0.002450     -0.001982
     -4.09193      9.30157      8.30046        -0.000155      0.000052      0.000444
      7.02105      5.44427      1.42776        -0.000468     -0.001075      0.000378
      5.04402      1.78319      8.30095         0.002023     -0.001842     -0.002176
      5.22444     12.96473      1.41853        -0.001614      0.000096     -0.000803
      3.24034      9.36285      8.26824         0.001161      0.003540      0.001350
      3.82950      5.39949      1.17309        -0.000629     -0.002498      0.003673
      1.84237      1.76359      8.06112         0.002305     -0.000268     -0.000908
      2.02890     12.89936      1.17094        -0.004351     -0.001023      0.001445
      0.03160      9.28812      8.04208        -0.000569      0.001618      0.004300
     11.15993      5.39715      1.16895         0.001691      0.001221     -0.000276
      9.18645      1.74854      8.06188         0.001604      0.002036     -0.000485
      9.34403     12.91609      1.16164        -0.000984      0.000273     -0.002852
      7.36818      9.24466      8.05971        -0.000003      0.000245      0.000022
     -0.28741     -1.50744      5.71767         0.001879      0.001969     -0.003067
     -2.26883     -5.17051     12.56668        -0.000491     -0.002163      0.001572
     -2.09408      5.99116      5.70350        -0.000817      0.002542     -0.000331
     -4.07466      2.33624     12.58276        -0.001036     -0.001027     -0.000239
      7.11655     -1.53021      5.71534        -0.000536      0.002548     -0.000372
      5.03038     -5.17040     12.60396        -0.002931      0.000446      0.001472
      5.22879      5.98494      5.71247         0.003318      0.001143     -0.001936
      3.24873      2.34043     12.58088         0.000756      0.000627     -0.004009
      3.76988      2.42791      1.05911        -0.002660     -0.002227      0.002142
      1.74519     -1.22412      8.02991        -0.000383     -0.001096     -0.000264
      1.97521      9.92458      1.07287        -0.001848      0.000594      0.001846
     -0.01643      6.29916      7.95650        -0.000395     -0.000333     -0.001832
     11.09631      2.40142      1.08239         0.000042      0.001192     -0.000261
      9.17182     -1.22976      7.96650         0.004761      0.007469      0.001411
      9.30236      9.92718      1.07367         0.001612      0.001806     -0.001947
      7.31479      6.26842      7.95565         0.000569     -0.000154     -0.000089
     -0.23092      1.47033      5.80874         0.001344      0.000655     -0.000235
     -2.22303     -2.18963     12.67818        -0.003228     -0.002733     -0.000418
     -2.04832      8.96969      5.80595         0.003380      0.002649      0.000448
     -4.02384      5.31323     12.67702        -0.001020     -0.000999     -0.001034
      7.09149      1.45131      5.81457         0.002550     -0.000025     -0.001058
      5.09891     -2.19293     12.69113         0.000209      0.000818      0.000121
      5.29470      8.96885      5.79828         0.002289     -0.000056     -0.000945
      3.29059      5.31744     12.68173         0.002811      0.006489     -0.001666
      3.61898     -0.19696      2.67266        -0.002565     -0.000635     -0.004681
      1.63073     -3.85313      9.63805        -0.003175     -0.000043      0.015479
      1.83284      7.31773      2.74321         0.002664     -0.003662     -0.001985
     -0.15091      3.69211      9.62315         0.001963     -0.000543     -0.001471
     10.95630     -0.20586      2.74568         0.000046      0.001826     -0.001099
      8.98413     -3.84027      9.60559         0.001748      0.002850      0.000141
      9.15716      7.31534      2.74285         0.008899      0.003508      0.004809
      7.17445      3.65748      9.62444        -0.003213      0.001206     -0.001757
     -0.09183      4.07524      4.13614        -0.000542      0.001275     -0.000436
     -2.07507      0.42260     11.01244         0.000686     -0.001294     -0.000035
     -1.95464     11.56672      4.10592        -0.000137      0.000818     -0.003653
     -3.87960      7.92401     11.01230         0.000107     -0.001107      0.000454
      7.22738      4.06278      4.14463         0.001489      0.000380      0.000580
      5.24727      0.41397     11.02032        -0.002458      0.001131     -0.002888
      5.48049     11.57353      4.12514        -0.001422      0.000109      0.000270
      3.40059      7.93272     11.02981        -0.001057      0.000897      0.001704
     -1.79938     -1.97685      5.84060        -0.000414     -0.001356     -0.001391
     -3.79785     -5.62002     12.70015        -0.000726      0.000296     -0.000509
     -3.61907      5.54770      5.84139        -0.000185      0.002265     -0.000526
     -5.60171      1.89603     12.71903         0.000127     -0.000803     -0.001161
      5.59925     -2.02133      5.87545         0.001393      0.003465      0.003720
      3.51621     -5.63681     12.73579         0.000973     -0.000048      0.003835
      3.70007      5.54744      5.85338        -0.000376     -0.000769     -0.001242
      1.72300      1.90016     12.71887         0.000375      0.000016     -0.001394
      5.35578      5.83878      1.03812        -0.001365     -0.003054      0.001495
      3.37597      2.17808      7.92413         0.000750     -0.002222     -0.000973
      3.55221     13.34694      1.04589        -0.001026      0.000271      0.001313
      1.56769      9.71061      7.91432         0.000608      0.003983      0.005275
     12.68564      5.84084      1.03288        -0.000135      0.001300     -0.001598
     10.70602      2.20764      7.91206         0.001740      0.000869     -0.001041
     10.86747     13.36596      1.00838        -0.001935      0.000694     -0.001631
      8.89145      9.69132      7.92514         0.000612     -0.000162      0.000454
      3.88528      1.36514      2.28909        -0.004532     -0.001695      0.003546
      1.83441     -2.26315      9.26533        -0.002944     -0.000252      0.000817
      2.10082      8.88232      2.31219         0.001436     -0.000853     -0.001868
      0.10279      5.26406      9.20404         0.000205     -0.000826     -0.001424
     11.22373      1.36210      2.31943        -0.000354      0.000102     -0.000045
      9.28496     -2.28204      9.20166         0.004956      0.002731      0.001175
      9.41975      8.88241      2.31224        -0.001319     -0.000588     -0.001418
      7.44074      5.22154      9.19134         0.000381     -0.000972     -0.000185
     -0.34833      2.50839      4.56594        -0.002113      0.001967      0.001642
     -2.34047     -1.14369     11.44190         0.002592     -0.001345      0.001561
     -2.18679     10.01745      4.56118         0.002423      0.001895      0.001523
     -4.15965      6.36311     11.44621        -0.000060     -0.001936     -0.001538
      6.96611      2.49613      4.57733         0.001317     -0.000097     -0.000871
      4.97372     -1.14987     11.45296        -0.000630      0.000194     -0.000277
      5.18758     10.01412      4.55977        -0.000365     -0.000788      0.000059
      3.17772      6.37511     11.43756        -0.002923      0.000193     -0.001434
      5.03274      2.33047      0.11052        -0.002929     -0.002950      0.004723
      3.05159     -1.34283      7.11651        -0.000845     -0.006757      0.000248
      3.23451      9.86143      0.11087         0.000431      0.000344     -0.001448
      1.25185      6.22368      7.00366         0.000243      0.000023      0.001512
     12.34592      2.28672      0.09973        -0.001789      0.000342      0.000155
     10.41968     -1.32629      6.99575         0.003357      0.002563     -0.000202
     10.56439      9.84541      0.11562        -0.001489      0.001303      0.000263
      8.56997      6.20029      6.98951         0.000504      0.000254     -0.000319
     -1.48875      1.54665      6.76970         0.000900     -0.000907      0.001062
     -3.48444     -2.12120     13.63967        -0.000884     -0.004049     -0.002926
     -3.30483      9.05043      6.76657         0.000724      0.002395      0.002692
     -5.28914      5.38400     13.63282        -0.000669     -0.002192     -0.002063
      5.82180      1.50987      6.76574         0.002261     -0.003225     -0.001425
      3.84575     -2.12385     13.65875         0.000656      0.002026      0.000173
      4.02641      9.06420      6.75315        -0.000330      0.000546      0.001304
      2.02913      5.41390     13.63365        -0.003090     -0.000316      0.001322
      4.85386     -1.08542      2.12051        -0.003101     -0.000916      0.001111
      2.87738     -4.67455      8.97515        -0.001671     -0.002570      0.004605
      3.05914      6.44378      2.12244        -0.001892     -0.000328      0.002909
      1.08741      2.83861      8.98875         0.001697     -0.001921      0.000547
     12.18328     -1.07367      2.11508        -0.000156      0.001135      0.000171
     10.19323     -4.74671      9.00852         0.000454      0.001691     -0.000743
     10.38413      6.43913      2.11777        -0.001399      0.000183      0.000010
      8.40531      2.78237      9.01431         0.003227      0.001708     -0.001406
     -1.32251      4.94449      4.75602        -0.000350      0.004150     -0.001092
     -3.30744      1.28743     11.63613        -0.000329     -0.003620      0.000682
     -3.09682     12.49114      4.77113         0.001977      0.002177     -0.000561
     -5.10214      8.81239     11.62711        -0.000209     -0.002362      0.003578
      5.99416      4.92995      4.76870        -0.000591     -0.000040     -0.000123
      4.02189      1.29599     11.63306         0.000215      0.001823     -0.004715
      4.27864     12.47451      4.75571        -0.002646     -0.002224      0.000700
      2.20648      8.81292     11.65298        -0.002338     -0.000165      0.002735
      3.68622     -0.20770      4.29750        -0.004252     -0.002502      0.001954
      1.73362     -3.92546     11.23009        -0.004827      0.001279     -0.000391
      1.91926      7.27939      4.34299        -0.001463      0.001148      0.001035
     -0.06096      3.63294     11.22081         0.000458     -0.000322     -0.000688
     11.04420     -0.25920      4.34203        -0.000563      0.000471     -0.001177
      9.03392     -3.90762     11.20749         0.000660      0.000940     -0.000946
      9.24561      7.27064      4.34107         0.000859      0.000941     -0.002746
      7.25129      3.61905     11.22383         0.000415     -0.000150     -0.001174
     -0.17419      4.11554      2.53677         0.000048     -0.001238     -0.000225
     -2.15719      0.47403      9.41452        -0.001404      0.000245      0.004277
     -2.02483     11.62884      2.51771        -0.005631     -0.003259     -0.001682
     -3.95981      7.96530      9.41492        -0.001204     -0.000280     -0.000126
      7.13653      4.10746      2.54640         0.000710      0.000585      0.000245
      5.16642      0.45052      9.42084         0.001079     -0.002943     -0.001516
      5.37885     11.62595      2.52900        -0.000738      0.001233     -0.000355
      3.40103      8.03803      9.43176         0.001871      0.005827      0.002308
      3.66876      3.88894      1.75870        -0.001378     -0.002309      0.003374
      1.65412      0.26367      8.66800         0.001381     -0.001271     -0.001593
      1.85934     11.39740      1.76262        -0.000918     -0.002396     -0.000648
     -0.13163      7.78115      8.62792         0.001497     -0.000003      0.000404
     11.01627      3.88042      1.74378         0.002434      0.001203      0.000211
      9.06146      0.23812      8.65245         0.002124      0.000542     -0.001223
      9.19773     11.40759      1.74456        -0.001735     -0.000045     -0.001962
      7.20188      7.73892      8.64810        -0.000487      0.000886     -0.000838
     -0.12200     -0.00564      5.12672         0.000343      0.000558      0.000634
     -2.12042     -3.66168     11.98523         0.002753     -0.002045      0.000552
     -1.93286      7.50286      5.11966         0.001934      0.003560      0.001533
     -3.90811      3.84351     11.99539         0.000699     -0.002576     -0.000947
      7.20813     -0.02181      5.12519         0.005000     -0.000066     -0.001343
      5.20086     -3.67156     12.00932        -0.000979      0.000923      0.000302
      5.38834      7.49288      5.12582         0.000769     -0.000127      0.000826
      3.40244      3.85272     11.99252        -0.001327     -0.000009     -0.004101
      1.31273      4.54413      4.73222         0.000097      0.000865     -0.001308
     -0.66936      0.88818     11.60536        -0.000854     -0.001260     -0.001734
     -0.49548     11.99658      4.67594         0.002937      0.001099     -0.007315
     -2.47073      8.37394     11.61117        -0.000790     -0.001340     -0.000250
      8.63589      4.52913      4.72934         0.000069      0.000559      0.000397
      6.65730      0.87424     11.60768        -0.000145      0.000389     -0.000732
      6.89253     12.02125      4.71668        -0.002337      0.000882      0.000754
      4.83863      8.41248     11.59502        -0.000520      0.001000      0.000836
      2.20942     -0.67717      2.12405        -0.002720     -0.002995      0.000585
      0.23389     -4.33209      9.03905        -0.003518     -0.002297      0.003680
      0.42422      6.85517      2.15485         0.001445     -0.001599     -0.000757
     -1.55418      3.21950      9.03232         0.000319     -0.001124     -0.001270
      9.54760     -0.66299      2.15217        -0.000028     -0.000664     -0.001484
      7.56843     -4.27944      9.01057         0.001187      0.006367     -0.002992
      7.74728      6.85086      2.15950        -0.004509     -0.002507     -0.000723
      5.76850      3.19223      9.02954         0.001842     -0.000469     -0.002475
      1.17149      1.77028      6.57698         0.001172      0.002134     -0.000254
     -0.82481     -1.88831     13.45257        -0.000936     -0.003256      0.001733
     -0.64686      9.31162      6.55910         0.001305      0.003214      0.004742
     -2.63010      5.63214     13.45439        -0.001170     -0.001515      0.000188
      8.48618      1.75735      6.59000         0.000975      0.001792     -0.000158
      6.50487     -1.88998     13.44961         0.000077      0.000627     -0.000348
      6.68500      9.27220      6.58159         0.000110      0.000696     -0.000560
      4.68625      5.64923     13.44169        -0.003920     -0.000041     -0.002945
      2.37216      2.11292      0.29258        -0.003556     -0.002881      0.001970
      0.39003     -1.53450      7.19746        -0.000484     -0.001231      0.000614
      0.57533      9.61632      0.30545        -0.000879     -0.002123     -0.000041
     -1.40749      5.97748      7.18100         0.000199      0.000882     -0.001153
      9.69755      2.09458      0.31438        -0.000946      0.002399      0.001176
      7.77717     -1.54025      7.19673         0.003128      0.001581     -0.000222
      7.90333      9.62636      0.30024         0.000070      0.000466     -0.004810
      5.91128      5.96259      7.19166        -0.000053     -0.001112     -0.000352
      3.85312     -1.58130      5.49215         0.000730     -0.002719      0.000630
 -----------------------------------------------------------------------------------
    total drift:                               -0.035816     -0.058230     -0.027934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19389309 eV

  energy  without entropy=    -2095.16568361  energy(sigma->0) =    -2095.17978835

 d Force = 0.7169481E-05[-0.485E-05, 0.192E-04]  d Energy = 0.6619916E-05 0.550E-06
 d Force = 0.1836894E-01[ 0.183E-01, 0.184E-01]  d Ewald  = 0.1836910E-01-0.163E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9431: real time      2.9546


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9389
 eigenvalue spectrum of G is  5.3649  0.2259  0.2259


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0202: real time      0.0732
    FEWALD:  cpu time      0.0124: real time      0.0125
    ORTHCH:  cpu time      0.7309: real time      0.7346
    POTLOK:  cpu time      2.9381: real time      2.9499
    EDDIAG:  cpu time     85.3882: real time     85.9097
    CHARGE:  cpu time      0.2564: real time      0.2576
 writing wavefunctions
     LOOP+:  cpu time   1256.5499: real time   1270.8407


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      4.2806: real time      4.3009
    SETDIJ:  cpu time      3.0994: real time      3.1147
    TRIAL :  cpu time     88.8278: real time     89.4216
    CORREC:  cpu time     87.3228: real time     87.9191
    CHARGE:  cpu time      0.2547: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time    183.8002: real time    185.0272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1640962E-02  (-0.1403718E-02)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858467 magnetization       3.5726561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.73062681
  -exchange      EXHF   =      4799.99069117
  -V(xc)+E(xc)   XCENC  =      1967.01485509
  PAW double counting   =    318910.10320590  -318032.59277335
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18471484
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19225177 eV

  energy without entropy =    -2095.16404229  energy(sigma->0) =    -2095.17814703
  exchange ACFDT corr.  =        -0.62476626  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2450: real time      0.2464
    SETDIJ:  cpu time      2.6945: real time      2.7063
    TRIAL :  cpu time     85.7500: real time     86.3220
    CORREC:  cpu time     86.4886: real time     87.0263
    CHARGE:  cpu time      0.2556: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    175.4451: real time    176.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407629E-02  (-0.2708883E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858875 magnetization       3.5726767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.72995094
  -exchange      EXHF   =      4799.99079634
  -V(xc)+E(xc)   XCENC  =      1967.01487483
  PAW double counting   =    318910.82086540  -318033.30978867
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18756743
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19365940 eV

  energy without entropy =    -2095.16544992  energy(sigma->0) =    -2095.17955466
  exchange ACFDT corr.  =        -0.62484164  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2460
    SETDIJ:  cpu time      2.6871: real time      2.6983
    TRIAL :  cpu time     85.7638: real time     86.2956
    CORREC:  cpu time     86.4128: real time     86.9783
    CHARGE:  cpu time      0.2567: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    175.3774: real time    176.4904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2709192E-03  (-0.4342593E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858985 magnetization       3.5726693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.73369070
  -exchange      EXHF   =      4799.99084954
  -V(xc)+E(xc)   XCENC  =      1967.01490283
  PAW double counting   =    318910.56652691  -318033.05614890
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18348107
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19393032 eV

  energy without entropy =    -2095.16572084  energy(sigma->0) =    -2095.17982558
  exchange ACFDT corr.  =        -0.62483360  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2448: real time      0.2461
    SETDIJ:  cpu time      2.6904: real time      2.7014
    TRIAL :  cpu time     85.7607: real time     86.2455
    CORREC:  cpu time     86.5294: real time     87.0116
    CHARGE:  cpu time      0.2546: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    175.4810: real time    176.4748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4341379E-04  (-0.1013979E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858996 magnetization       3.5726699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.73246255
  -exchange      EXHF   =      4799.99097295
  -V(xc)+E(xc)   XCENC  =      1967.01494323
  PAW double counting   =    318910.29870960  -318032.78807546
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18517257
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19397373 eV

  energy without entropy =    -2095.16576425  energy(sigma->0) =    -2095.17986899
  exchange ACFDT corr.  =        -0.62482708  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2440: real time      0.2453
    SETDIJ:  cpu time      2.6859: real time      2.6974
    TRIAL :  cpu time     93.2132: real time     93.7178
    CORREC:  cpu time     86.4525: real time     86.9326
    CHARGE:  cpu time      0.2564: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    182.8632: real time    183.8649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013765E-04  (-0.2560295E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859051 magnetization       3.5726728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.73448043
  -exchange      EXHF   =      4799.99115543
  -V(xc)+E(xc)   XCENC  =      1967.01501875
  PAW double counting   =    318910.22813126  -318032.71748068
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18343926
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19398387 eV

  energy without entropy =    -2095.16577439  energy(sigma->0) =    -2095.17987913
  exchange ACFDT corr.  =        -0.62483068  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.6860: real time      2.6972
    TRIAL :  cpu time     92.9881: real time     93.5145
    CORREC:  cpu time     86.7271: real time     87.1887
    CHARGE:  cpu time      0.2575: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    182.9150: real time    183.9189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2556969E-05  (-0.8605050E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859064 magnetization       3.5726738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.73395552
  -exchange      EXHF   =      4799.99112101
  -V(xc)+E(xc)   XCENC  =      1967.01499650
  PAW double counting   =    318910.30200266  -318032.79143397
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18382819
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19398643 eV

  energy without entropy =    -2095.16577695  energy(sigma->0) =    -2095.17988169
  exchange ACFDT corr.  =        -0.62483461  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2455: real time      0.2468
    SETDIJ:  cpu time      2.6846: real time      2.6954
    TRIAL :  cpu time     86.1118: real time     86.5758
    CORREC:  cpu time     86.7006: real time     87.1699
    EDDIAG:  cpu time     83.3116: real time     83.7566
    CHARGE:  cpu time      0.2898: real time      0.2911
    --------------------------------------------
      LOOP:  cpu time    259.3547: real time    260.7489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8596253E-06  (-0.3499613E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859058 magnetization       3.5726741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54239854
  -Hartree energ DENC   =    -27113.73395895
  -exchange      EXHF   =      4799.99117631
  -V(xc)+E(xc)   XCENC  =      1967.01499899
  PAW double counting   =    318910.35441621  -318032.84384746
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18384974
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19398728 eV

  energy without entropy =    -2095.16577781  energy(sigma->0) =    -2095.17988255
  exchange ACFDT corr.  =        -0.62483684  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9459


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0989       3  -5.2819       4  -5.1662       5  -5.1306
       6  -5.1741       7  -5.1363       8  -5.2680       9  -5.2531      10  -5.1524
      11  -5.1704      12  -5.0972      13  -5.1922      14  -5.2069      15  -5.1161
      16  -5.2706      17 -70.7257      18 -70.7503      19 -70.6999      20 -70.7314
      21 -71.1973      22 -70.6971      23 -70.7081      24 -70.7330      25 -70.6939
      26 -70.8878      27 -70.7350      28 -70.7026      29 -70.7410      30 -70.7822
      31 -71.0741      32 -81.9826      33 -82.0302      34 -82.0865      35 -82.0955
      36 -82.0048      37 -81.9676      38 -82.0271      39 -82.0205      40 -82.0959
      41 -82.0777      42 -81.9736      43 -81.9529      44 -82.0670      45 -82.1515
      46 -81.9926      47 -81.9822      48 -82.0568      49 -82.1337      50 -81.9679
      51 -81.9905      52 -82.1379      53 -81.9938      54 -81.9563      55 -81.9629
      56 -81.9808      57 -81.9798      58 -82.0869      59 -82.0174      60 -82.0016
      61 -81.9870      62 -82.0461      63 -82.1242      64 -82.0188      65 -81.6576
      66 -81.6297      67 -81.6217      68 -81.6588      69 -81.8185      70 -81.6095
      71 -81.6232      72 -81.6284      73 -81.5798      74 -82.0562      75 -81.6583
      76 -81.6195      77 -81.6255      78 -81.6657      79 -82.2758      80 -63.4560
      81 -63.6212      82 -63.3805      83 -63.3934      84 -63.8156      85 -63.5159
      86 -63.4359      87 -63.3834      88 -63.3964      89 -63.4490      90 -63.4795
      91 -63.5987      92 -63.4217      93 -63.3812      94 -63.4965      95 -63.4278
      96 -64.5095      97 -64.3289      98 -64.2414      99 -64.2360     100 -64.3106
     101 -64.3612     102 -64.2168     103 -64.2352     104 -64.2422     105 -64.2108
     106 -64.5574     107 -64.2754     108 -64.2425     109 -64.2479     110 -64.2961
     111 -64.6566     112 -63.3810     113 -63.8626     114 -63.2994     115 -63.3425
     116 -63.7152     117 -63.3468     118 -63.2939     119 -63.2981     120 -63.3075
     121 -63.3306     122 -63.3751     123 -63.4168     124 -63.3501     125 -63.3082
     126 -63.4847     127 -63.4051     128 -64.3889     129 -64.1984     130 -64.1220
     131 -64.1487     132 -64.1594     133 -64.2377     134 -64.1231     135 -64.1098
     136 -64.1114     137 -64.0855     138 -64.4295     139 -64.1866     140 -64.1306
     141 -64.1179     142 -64.2085     143 -64.5623     144 -64.2934     145 -63.1031
     146 -63.1173     147 -63.0825     148 -63.1148     149 -63.4450     150 -63.0644
     151 -63.0964     152 -63.1033     153 -63.0486     154 -63.4010     155 -63.1063
     156 -63.0792     157 -63.1021     158 -63.1292     159 -64.0908     160 -64.1846
     161 -64.2617     162 -64.1779     163 -64.1740     164 -64.2210     165 -64.1466
     166 -64.1370     167 -64.1533     168 -64.2007     169 -64.1698     170 -64.1641
     171 -64.1308     172 -64.2166     173 -64.2179     174 -64.1590     175 -64.2001
     176 -63.1003     177 -63.0390     178 -64.3553     179 -63.1255     180 -63.0626
     181 -63.0778     182 -63.1198     183 -64.5835     184 -63.3962     185 -63.1056
     186 -63.0891     187 -63.0600     188 -63.1168     189 -63.3456     190 -63.0524
     191 -63.1013     192 -64.2398     193 -64.2144     194 -64.3058     195 -64.2948
     196 -64.2204     197 -64.2147     198 -64.2643     199 -64.3058     200 -64.2999
     201 -64.3760     202 -64.1941     203 -64.2027     204 -64.3700     205 -64.2798
     206 -64.1933     207 -64.2097     208 -42.6985



 E-fermi :  -1.2416     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2240412853

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8135      1.00000
      2     -23.7506      1.00000
      3     -23.7176      1.00000
      4     -23.6965      1.00000
      5     -23.5922      1.00000
      6     -23.5834      1.00000
      7     -23.5557      1.00000
      8     -23.5508      1.00000
      9     -23.4644      1.00000
     10     -23.3743      1.00000
     11     -23.3376      1.00000
     12     -23.2873      1.00000
     13     -23.2708      1.00000
     14     -23.2542      1.00000
     15     -23.2467      1.00000
     16     -23.2256      1.00000
     17     -23.0490      1.00000
     18     -23.0281      1.00000
     19     -23.0117      1.00000
     20     -22.9972      1.00000
     21     -22.9891      1.00000
     22     -22.9839      1.00000
     23     -22.9621      1.00000
     24     -22.9583      1.00000
     25     -22.9517      1.00000
     26     -22.9460      1.00000
     27     -22.9308      1.00000
     28     -22.9267      1.00000
     29     -22.7005      1.00000
     30     -22.6196      1.00000
     31     -22.5771      1.00000
     32     -22.5493      1.00000
     33     -22.4482      1.00000
     34     -22.3984      1.00000
     35     -22.3675      1.00000
     36     -22.3444      1.00000
     37     -22.3394      1.00000
     38     -22.3364      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2982      1.00000
     42     -22.2894      1.00000
     43     -22.2754      1.00000
     44     -22.2615      1.00000
     45     -22.1366      1.00000
     46     -21.9726      1.00000
     47     -21.9370      1.00000
     48     -21.9066      1.00000
     49     -21.8613      1.00000
     50     -21.8563      1.00000
     51     -21.8527      1.00000
     52     -21.8279      1.00000
     53     -21.8202      1.00000
     54     -21.8179      1.00000
     55     -21.8153      1.00000
     56     -21.8133      1.00000
     57     -21.8057      1.00000
     58     -21.8006      1.00000
     59     -21.7977      1.00000
     60     -21.7909      1.00000
     61     -21.7858      1.00000
     62     -21.7787      1.00000
     63     -21.7604      1.00000
     64     -21.7539      1.00000
     65     -21.7497      1.00000
     66     -21.7440      1.00000
     67     -21.7383      1.00000
     68     -21.5973      1.00000
     69     -21.5800      1.00000
     70     -21.5160      1.00000
     71     -21.4933      1.00000
     72     -21.4785      1.00000
     73     -21.4466      1.00000
     74     -21.4339      1.00000
     75     -21.4122      1.00000
     76     -21.4002      1.00000
     77     -21.3828      1.00000
     78     -21.3717      1.00000
     79     -21.3643      1.00000
     80     -21.3558      1.00000
     81     -21.3244      1.00000
     82     -21.3157      1.00000
     83     -21.2890      1.00000
     84     -21.2858      1.00000
     85     -21.2778      1.00000
     86     -21.2651      1.00000
     87     -21.2325      1.00000
     88     -21.1525      1.00000
     89     -21.1431      1.00000
     90     -21.0875      1.00000
     91     -21.0802      1.00000
     92     -21.0703      1.00000
     93     -21.0477      1.00000
     94     -21.0464      1.00000
     95     -21.0289      1.00000
     96     -21.0111      1.00000
     97     -21.0008      1.00000
     98     -20.9870      1.00000
     99     -20.9819      1.00000
    100     -20.9748      1.00000
    101     -20.9706      1.00000
    102     -20.9616      1.00000
    103     -20.9543      1.00000
    104     -20.9529      1.00000
    105     -20.9315      1.00000
    106     -20.9162      1.00000
    107     -20.9145      1.00000
    108     -20.9056      1.00000
    109     -20.8961      1.00000
    110     -20.8860      1.00000
    111     -20.8800      1.00000
    112     -20.8754      1.00000
    113     -20.8725      1.00000
    114     -20.8709      1.00000
    115     -20.8351      1.00000
    116     -20.8229      1.00000
    117     -20.7332      1.00000
    118     -20.7270      1.00000
    119     -20.6965      1.00000
    120     -20.6866      1.00000
    121     -20.6562      1.00000
    122     -20.6503      1.00000
    123     -20.5449      1.00000
    124     -20.5419      1.00000
    125     -20.5217      1.00000
    126     -20.5156      1.00000
    127     -20.4842      1.00000
    128     -20.4765      1.00000
    129     -13.5591      1.00000
    130     -13.5526      1.00000
    131     -13.5475      1.00000
    132     -13.5413      1.00000
    133     -13.5322      1.00000
    134     -13.5298      1.00000
    135     -13.5227      1.00000
    136     -13.5154      1.00000
    137     -13.5122      1.00000
    138     -13.4996      1.00000
    139     -13.4979      1.00000
    140     -13.4895      1.00000
    141     -13.4851      1.00000
    142     -13.4816      1.00000
    143     -13.4760      1.00000
    144     -13.4744      1.00000
    145     -13.4613      1.00000
    146     -13.4569      1.00000
    147     -13.4543      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4474      1.00000
    151     -13.4348      1.00000
    152     -13.4293      1.00000
    153     -13.4252      1.00000
    154     -13.4234      1.00000
    155     -13.4182      1.00000
    156     -13.4155      1.00000
    157     -13.4086      1.00000
    158     -13.4074      1.00000
    159     -13.3958      1.00000
    160     -13.3935      1.00000
    161     -13.3905      1.00000
    162     -13.3856      1.00000
    163     -13.3851      1.00000
    164     -13.3802      1.00000
    165     -13.3768      1.00000
    166     -13.3737      1.00000
    167     -13.3720      1.00000
    168     -13.3700      1.00000
    169     -13.3555      1.00000
    170     -13.3536      1.00000
    171     -13.3511      1.00000
    172     -13.3372      1.00000
    173     -13.3350      1.00000
    174     -13.3217      1.00000
    175     -13.3049      1.00000
    176     -13.3013      1.00000
    177     -11.5751      1.00000
    178     -11.4687      1.00000
    179     -11.3959      1.00000
    180     -11.3696      1.00000
    181     -10.9634      1.00000
    182     -10.9543      1.00000
    183     -10.8620      1.00000
    184     -10.8370      1.00000
    185     -10.8208      1.00000
    186     -10.8027      1.00000
    187     -10.7508      1.00000
    188     -10.7169      1.00000
    189     -10.6786      1.00000
    190     -10.6041      1.00000
    191     -10.5696      1.00000
    192     -10.5218      1.00000
    193     -10.2138      1.00000
    194     -10.1583      1.00000
    195     -10.1245      1.00000
    196     -10.1000      1.00000
    197     -10.0405      1.00000
    198     -10.0013      1.00000
    199      -9.9661      1.00000
    200      -9.9625      1.00000
    201      -9.9318      1.00000
    202      -9.8331      1.00000
    203      -9.8044      1.00000
    204      -9.7730      1.00000
    205      -9.5416      1.00000
    206      -9.4752      1.00000
    207      -9.3112      1.00000
    208      -9.2646      1.00000
    209      -9.0638      1.00000
    210      -9.0365      1.00000
    211      -9.0208      1.00000
    212      -8.9318      1.00000
    213      -8.8904      1.00000
    214      -8.8440      1.00000
    215      -8.8357      1.00000
    216      -8.8078      1.00000
    217      -8.8059      1.00000
    218      -8.7819      1.00000
    219      -8.7594      1.00000
    220      -8.7439      1.00000
    221      -8.6403      1.00000
    222      -8.5753      1.00000
    223      -8.4729      1.00000
    224      -8.4029      1.00000
    225      -8.3553      1.00000
    226      -8.1983      1.00000
    227      -8.1866      1.00000
    228      -8.1421      1.00000
    229      -8.0590      1.00000
    230      -8.0353      1.00000
    231      -7.9926      1.00000
    232      -7.9826      1.00000
    233      -7.9719      1.00000
    234      -7.9470      1.00000
    235      -7.9122      1.00000
    236      -7.9008      1.00000
    237      -7.8895      1.00000
    238      -7.8620      1.00000
    239      -7.8393      1.00000
    240      -7.8211      1.00000
    241      -7.8049      1.00000
    242      -7.7852      1.00000
    243      -7.7730      1.00000
    244      -7.7171      1.00000
    245      -7.7125      1.00000
    246      -7.6909      1.00000
    247      -7.6651      1.00000
    248      -7.6381      1.00000
    249      -7.5907      1.00000
    250      -7.5538      1.00000
    251      -7.5381      1.00000
    252      -7.5260      1.00000
    253      -7.5149      1.00000
    254      -7.4698      1.00000
    255      -7.4476      1.00000
    256      -7.4031      1.00000
    257      -7.3971      1.00000
    258      -7.3917      1.00000
    259      -7.3426      1.00000
    260      -7.3319      1.00000
    261      -7.2827      1.00000
    262      -7.1973      1.00000
    263      -6.8868      1.00000
    264      -6.8549      1.00000
    265      -6.8335      1.00000
    266      -6.8000      1.00000
    267      -6.7750      1.00000
    268      -6.7693      1.00000
    269      -6.7437      1.00000
    270      -6.7366      1.00000
    271      -6.7014      1.00000
    272      -6.6939      1.00000
    273      -6.6776      1.00000
    274      -6.6549      1.00000
    275      -6.6405      1.00000
    276      -6.5981      1.00000
    277      -6.5944      1.00000
    278      -6.5684      1.00000
    279      -6.5506      1.00000
    280      -6.5443      1.00000
    281      -6.5147      1.00000
    282      -6.4841      1.00000
    283      -6.4643      1.00000
    284      -6.4296      1.00000
    285      -6.4103      1.00000
    286      -6.3993      1.00000
    287      -6.3870      1.00000
    288      -6.3705      1.00000
    289      -6.3598      1.00000
    290      -6.3143      1.00000
    291      -6.2891      1.00000
    292      -6.2829      1.00000
    293      -6.2481      1.00000
    294      -6.2232      1.00000
    295      -6.2056      1.00000
    296      -6.1851      1.00000
    297      -6.1803      1.00000
    298      -6.1684      1.00000
    299      -6.1424      1.00000
    300      -6.1269      1.00000
    301      -6.1101      1.00000
    302      -6.0720      1.00000
    303      -6.0683      1.00000
    304      -6.0486      1.00000
    305      -6.0316      1.00000
    306      -6.0150      1.00000
    307      -5.9936      1.00000
    308      -5.9590      1.00000
    309      -5.9131      1.00000
    310      -5.8689      1.00000
    311      -5.8339      1.00000
    312      -5.7923      1.00000
    313      -5.7655      1.00000
    314      -5.7432      1.00000
    315      -5.7274      1.00000
    316      -5.7040      1.00000
    317      -5.6791      1.00000
    318      -5.5716      1.00000
    319      -5.5518      1.00000
    320      -5.5182      1.00000
    321      -5.5088      1.00000
    322      -5.4258      1.00000
    323      -5.4009      1.00000
    324      -5.3924      1.00000
    325      -5.3641      1.00000
    326      -5.3462      1.00000
    327      -5.3378      1.00000
    328      -5.2966      1.00000
    329      -5.2886      1.00000
    330      -5.2734      1.00000
    331      -5.2401      1.00000
    332      -5.2038      1.00000
    333      -5.1982      1.00000
    334      -5.1637      1.00000
    335      -5.1564      1.00000
    336      -5.1121      1.00000
    337      -5.1053      1.00000
    338      -5.0781      1.00000
    339      -5.0671      1.00000
    340      -5.0412      1.00000
    341      -4.9931      1.00000
    342      -4.9787      1.00000
    343      -4.9686      1.00000
    344      -4.9526      1.00000
    345      -4.9400      1.00000
    346      -4.9261      1.00000
    347      -4.9118      1.00000
    348      -4.9038      1.00000
    349      -4.9003      1.00000
    350      -4.8688      1.00000
    351      -4.8514      1.00000
    352      -4.8350      1.00000
    353      -4.8204      1.00000
    354      -4.8118      1.00000
    355      -4.8057      1.00000
    356      -4.7825      1.00000
    357      -4.7809      1.00000
    358      -4.7595      1.00000
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    360      -4.7250      1.00000
    361      -4.7024      1.00000
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    365      -4.6620      1.00000
    366      -4.6559      1.00000
    367      -4.6454      1.00000
    368      -4.6117      1.00000
    369      -4.5946      1.00000
    370      -4.5794      1.00000
    371      -4.5634      1.00000
    372      -4.5529      1.00000
    373      -4.5444      1.00000
    374      -4.5332      1.00000
    375      -4.5173      1.00000
    376      -4.4961      1.00000
    377      -4.4778      1.00000
    378      -4.4736      1.00000
    379      -4.4659      1.00000
    380      -4.4595      1.00000
    381      -4.4386      1.00000
    382      -4.4314      1.00000
    383      -4.4259      1.00000
    384      -4.4038      1.00000
    385      -4.3999      1.00000
    386      -4.3961      1.00000
    387      -4.3748      1.00000
    388      -4.3594      1.00000
    389      -4.3371      1.00000
    390      -4.3187      1.00000
    391      -4.3134      1.00000
    392      -4.3071      1.00000
    393      -4.2863      1.00000
    394      -4.2776      1.00000
    395      -4.2565      1.00000
    396      -4.2480      1.00000
    397      -4.2300      1.00000
    398      -4.2145      1.00000
    399      -4.1930      1.00000
    400      -4.1855      1.00000
    401      -4.1729      1.00000
    402      -4.1531      1.00000
    403      -4.1356      1.00000
    404      -4.1156      1.00000
    405      -4.0999      1.00000
    406      -4.0791      1.00000
    407      -4.0600      1.00000
    408      -4.0352      1.00000
    409      -4.0221      1.00000
    410      -3.9962      1.00000
    411      -3.9700      1.00000
    412      -3.9564      1.00000
    413      -3.9512      1.00000
    414      -3.9423      1.00000
    415      -3.9302      1.00000
    416      -3.9159      1.00000
    417      -3.8882      1.00000
    418      -3.8756      1.00000
    419      -3.8697      1.00000
    420      -3.8574      1.00000
    421      -3.8403      1.00000
    422      -3.8325      1.00000
    423      -3.8115      1.00000
    424      -3.7685      1.00000
    425      -3.7436      1.00000
    426      -3.7332      1.00000
    427      -3.7148      1.00000
    428      -3.7016      1.00000
    429      -3.6872      1.00000
    430      -3.6721      1.00000
    431      -3.6580      1.00000
    432      -3.6369      1.00000
    433      -3.6287      1.00000
    434      -3.6216      1.00000
    435      -3.6020      1.00000
    436      -3.5925      1.00000
    437      -3.5819      1.00000
    438      -3.5754      1.00000
    439      -3.5634      1.00000
    440      -3.5538      1.00000
    441      -3.5233      1.00000
    442      -3.5160      1.00000
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    731      11.8061      0.00000
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    733      11.8377      0.00000
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    736      11.8552      0.00000
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    768      12.3361      0.00000
 Fermi energy:        -1.2415933102

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7794      1.00000
      2     -23.7471      1.00000
      3     -23.7190      1.00000
      4     -23.6911      1.00000
      5     -23.5860      1.00000
      6     -23.5817      1.00000
      7     -23.5556      1.00000
      8     -23.5467      1.00000
      9     -23.4130      1.00000
     10     -23.3825      1.00000
     11     -23.3424      1.00000
     12     -23.2844      1.00000
     13     -23.2641      1.00000
     14     -23.2501      1.00000
     15     -23.2430      1.00000
     16     -23.2217      1.00000
     17     -23.0400      1.00000
     18     -23.0210      1.00000
     19     -23.0047      1.00000
     20     -22.9992      1.00000
     21     -22.9917      1.00000
     22     -22.9795      1.00000
     23     -22.9607      1.00000
     24     -22.9534      1.00000
     25     -22.9490      1.00000
     26     -22.9424      1.00000
     27     -22.9275      1.00000
     28     -22.9219      1.00000
     29     -22.6364      1.00000
     30     -22.6143      1.00000
     31     -22.5776      1.00000
     32     -22.5440      1.00000
     33     -22.4310      1.00000
     34     -22.3822      1.00000
     35     -22.3592      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3322      1.00000
     39     -22.3113      1.00000
     40     -22.3084      1.00000
     41     -22.3002      1.00000
     42     -22.2874      1.00000
     43     -22.2749      1.00000
     44     -22.2529      1.00000
     45     -21.9640      1.00000
     46     -21.9441      1.00000
     47     -21.9127      1.00000
     48     -21.8623      1.00000
     49     -21.8606      1.00000
     50     -21.8484      1.00000
     51     -21.8365      1.00000
     52     -21.8204      1.00000
     53     -21.8187      1.00000
     54     -21.8174      1.00000
     55     -21.8130      1.00000
     56     -21.8065      1.00000
     57     -21.8001      1.00000
     58     -21.7978      1.00000
     59     -21.7907      1.00000
     60     -21.7858      1.00000
     61     -21.7783      1.00000
     62     -21.7581      1.00000
     63     -21.7497      1.00000
     64     -21.7439      1.00000
     65     -21.7385      1.00000
     66     -21.7335      1.00000
     67     -21.6056      1.00000
     68     -21.5729      1.00000
     69     -21.5365      1.00000
     70     -21.4882      1.00000
     71     -21.4674      1.00000
     72     -21.4449      1.00000
     73     -21.4236      1.00000
     74     -21.4133      1.00000
     75     -21.3811      1.00000
     76     -21.3708      1.00000
     77     -21.3651      1.00000
     78     -21.3240      1.00000
     79     -21.3227      1.00000
     80     -21.2889      1.00000
     81     -21.2850      1.00000
     82     -21.2743      1.00000
     83     -21.2454      1.00000
     84     -21.2216      1.00000
     85     -21.1630      1.00000
     86     -21.1607      1.00000
     87     -21.1401      1.00000
     88     -21.1210      1.00000
     89     -21.0964      1.00000
     90     -21.0775      1.00000
     91     -21.0674      1.00000
     92     -21.0626      1.00000
     93     -21.0451      1.00000
     94     -21.0420      1.00000
     95     -21.0099      1.00000
     96     -21.0011      1.00000
     97     -20.9960      1.00000
     98     -20.9818      1.00000
     99     -20.9748      1.00000
    100     -20.9725      1.00000
    101     -20.9703      1.00000
    102     -20.9607      1.00000
    103     -20.9534      1.00000
    104     -20.9443      1.00000
    105     -20.9163      1.00000
    106     -20.9159      1.00000
    107     -20.9141      1.00000
    108     -20.8977      1.00000
    109     -20.8936      1.00000
    110     -20.8843      1.00000
    111     -20.8791      1.00000
    112     -20.8726      1.00000
    113     -20.8708      1.00000
    114     -20.8348      1.00000
    115     -20.8277      1.00000
    116     -20.8227      1.00000
    117     -20.7328      1.00000
    118     -20.7270      1.00000
    119     -20.6956      1.00000
    120     -20.6867      1.00000
    121     -20.6562      1.00000
    122     -20.6503      1.00000
    123     -20.5446      1.00000
    124     -20.5417      1.00000
    125     -20.5208      1.00000
    126     -20.5157      1.00000
    127     -20.4842      1.00000
    128     -20.4765      1.00000
    129     -13.5594      1.00000
    130     -13.5527      1.00000
    131     -13.5476      1.00000
    132     -13.5413      1.00000
    133     -13.5323      1.00000
    134     -13.5298      1.00000
    135     -13.5228      1.00000
    136     -13.5155      1.00000
    137     -13.5122      1.00000
    138     -13.4996      1.00000
    139     -13.4982      1.00000
    140     -13.4890      1.00000
    141     -13.4853      1.00000
    142     -13.4818      1.00000
    143     -13.4761      1.00000
    144     -13.4744      1.00000
    145     -13.4607      1.00000
    146     -13.4569      1.00000
    147     -13.4543      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4474      1.00000
    151     -13.4348      1.00000
    152     -13.4293      1.00000
    153     -13.4252      1.00000
    154     -13.4235      1.00000
    155     -13.4181      1.00000
    156     -13.4151      1.00000
    157     -13.4086      1.00000
    158     -13.4074      1.00000
    159     -13.3958      1.00000
    160     -13.3935      1.00000
    161     -13.3904      1.00000
    162     -13.3856      1.00000
    163     -13.3850      1.00000
    164     -13.3802      1.00000
    165     -13.3768      1.00000
    166     -13.3736      1.00000
    167     -13.3720      1.00000
    168     -13.3701      1.00000
    169     -13.3555      1.00000
    170     -13.3536      1.00000
    171     -13.3511      1.00000
    172     -13.3371      1.00000
    173     -13.3350      1.00000
    174     -13.3217      1.00000
    175     -13.3049      1.00000
    176     -13.3013      1.00000
    177     -11.5684      1.00000
    178     -11.4561      1.00000
    179     -11.3793      1.00000
    180     -11.3417      1.00000
    181     -10.9567      1.00000
    182     -10.9409      1.00000
    183     -10.8280      1.00000
    184     -10.8168      1.00000
    185     -10.8094      1.00000
    186     -10.7710      1.00000
    187     -10.7134      1.00000
    188     -10.6982      1.00000
    189     -10.6570      1.00000
    190     -10.5911      1.00000
    191     -10.5497      1.00000
    192     -10.4920      1.00000
    193     -10.1663      1.00000
    194     -10.1228      1.00000
    195     -10.0949      1.00000
    196     -10.0567      1.00000
    197     -10.0334      1.00000
    198      -9.9948      1.00000
    199      -9.9504      1.00000
    200      -9.9071      1.00000
    201      -9.8363      1.00000
    202      -9.8138      1.00000
    203      -9.7731      1.00000
    204      -9.7674      1.00000
    205      -9.2569      1.00000
    206      -9.0577      1.00000
    207      -8.9869      1.00000
    208      -8.9579      1.00000
    209      -8.9160      1.00000
    210      -8.8862      1.00000
    211      -8.8292      1.00000
    212      -8.8225      1.00000
    213      -8.7956      1.00000
    214      -8.7830      1.00000
    215      -8.7642      1.00000
    216      -8.6654      1.00000
    217      -8.6170      1.00000
    218      -8.4765      1.00000
    219      -8.4175      1.00000
    220      -8.3728      1.00000
    221      -8.2189      1.00000
    222      -8.1880      1.00000
    223      -8.1313      1.00000
    224      -8.0760      1.00000
    225      -8.0370      1.00000
    226      -8.0080      1.00000
    227      -7.9864      1.00000
    228      -7.9689      1.00000
    229      -7.9635      1.00000
    230      -7.9120      1.00000
    231      -7.9039      1.00000
    232      -7.8878      1.00000
    233      -7.8594      1.00000
    234      -7.8391      1.00000
    235      -7.8218      1.00000
    236      -7.8098      1.00000
    237      -7.7852      1.00000
    238      -7.7763      1.00000
    239      -7.7205      1.00000
    240      -7.7130      1.00000
    241      -7.6930      1.00000
    242      -7.6857      1.00000
    243      -7.6322      1.00000
    244      -7.5883      1.00000
    245      -7.5578      1.00000
    246      -7.5476      1.00000
    247      -7.5265      1.00000
    248      -7.4982      1.00000
    249      -7.4736      1.00000
    250      -7.4571      1.00000
    251      -7.4038      1.00000
    252      -7.3978      1.00000
    253      -7.3616      1.00000
    254      -7.3532      1.00000
    255      -7.3216      1.00000
    256      -7.2661      1.00000
    257      -7.1160      1.00000
    258      -6.9982      1.00000
    259      -6.8720      1.00000
    260      -6.8443      1.00000
    261      -6.8018      1.00000
    262      -6.7887      1.00000
    263      -6.7790      1.00000
    264      -6.7671      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.002   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.002   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.052  -0.147  -0.770  -0.058   0.135  -0.033   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.580  -0.011  -0.058  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.004
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.058   0.135   0.792   0.065  -0.122   0.037   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.058  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.033  -0.071   0.043   0.037   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.004   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.691
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.706   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.723   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.4979: real time    157.5037
    FORNL :  cpu time      0.7113: real time      0.7147
    STRESS:  cpu time      2.0908: real time      2.1012
    FORCOR:  cpu time      0.2118: real time      0.2128
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.95424-13342.82421-14525.42572   331.58367  -222.50937   895.59861
  Hartree  8697.41145  9744.50150  8671.82125   208.00636  -169.93322   711.09978
  E(xc)   -3261.09928 -3257.02361 -3259.96116    -0.99746    -0.05618     0.28567
  Local  -10022.83671-12221.73880 -9966.21038  -534.85130   397.04829 -1603.04151
  n-local  -530.34468  -581.88476  -550.29498    13.05377     0.03958    -3.29079
  augment   651.96056   657.59493   653.55229    -3.81945     0.21678    -0.83812
  Kinetic 19621.64234 19629.99988 19621.10873   -10.55839     7.45928    -1.53142
  Fock    -3082.95892 -3078.52659 -3082.26119     0.35172    -1.31619     0.93987
  -------------------------------------------------------------------------------------
  Total     -48.95910   -52.68129   -40.45079     2.76892    10.94897    -0.77791
  in kB     -25.88177   -27.84948   -21.38394     1.46376     5.78807    -0.41124
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.886E+01 0.305E+02   -.389E+01 0.918E+01 -.300E+02   0.282E+00 -.228E+00 -.430E+00
   0.196E+01 -.592E+01 0.206E+02   -.232E+01 0.567E+01 -.201E+02   0.261E+00 0.187E+00 -.372E+00
   0.132E+01 0.693E+01 0.276E+02   -.127E+01 -.771E+01 -.272E+02   -.340E-01 0.577E+00 -.279E+00
   -.413E+01 -.115E+02 0.314E+02   0.366E+01 0.111E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.708E+01 0.318E+02   -.441E+01 0.685E+01 -.312E+02   0.207E+00 0.167E+00 -.455E+00
   0.570E+01 0.428E+01 0.232E+02   -.600E+01 -.423E+01 -.227E+02   0.220E+00 -.354E-01 -.388E+00
   0.683E+00 -.612E+01 0.290E+02   -.118E+01 0.573E+01 -.285E+02   0.361E+00 0.286E+00 -.392E+00
   0.194E+02 -.176E+02 0.267E+02   -.193E+02 0.168E+02 -.263E+02   -.111E+00 0.584E+00 -.348E+00
   0.212E+00 0.169E+01 -.185E+02   0.281E-01 -.138E+01 0.182E+02   -.178E+00 -.235E+00 0.255E+00
   -.109E+01 0.900E+01 -.272E+02   0.135E+01 -.868E+01 0.268E+02   -.193E+00 -.233E+00 0.336E+00
   -.275E+01 0.652E+01 -.287E+02   0.305E+01 -.648E+01 0.280E+02   -.220E+00 -.347E-01 0.509E+00
   -.370E+01 0.447E+01 -.258E+02   0.402E+01 -.423E+01 0.252E+02   -.234E+00 -.182E+00 0.409E+00
   -.662E+01 0.280E+01 -.223E+02   0.699E+01 -.245E+01 0.219E+02   -.278E+00 -.261E+00 0.347E+00
   -.148E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.269E+00
   -.424E+01 0.725E+01 -.265E+02   0.459E+01 -.700E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.267E+01 -.130E+02 -.334E+02   0.307E+01 0.127E+02 0.327E+02   -.293E+00 0.230E+00 0.516E+00
   -.135E+02 -.494E+01 -.565E+01   0.127E+02 0.458E+01 0.480E+01   0.871E+00 0.393E+00 0.887E+00
   -.111E+02 -.796E+01 -.705E+01   0.104E+02 0.727E+01 0.621E+01   0.773E+00 0.753E+00 0.880E+00
   -.123E+02 -.714E+01 -.604E+01   0.115E+02 0.640E+01 0.526E+01   0.798E+00 0.797E+00 0.808E+00
   -.113E+02 -.737E+01 -.453E+01   0.108E+02 0.676E+01 0.385E+01   0.543E+00 0.672E+00 0.700E+00
   -.118E+02 -.570E+01 -.619E+01   0.118E+02 0.614E+01 0.591E+01   0.378E-01 -.436E+00 0.281E+00
   -.123E+02 -.619E+01 -.521E+01   0.115E+02 0.555E+01 0.442E+01   0.791E+00 0.690E+00 0.828E+00
   -.112E+02 -.679E+01 -.579E+01   0.105E+02 0.615E+01 0.509E+01   0.806E+00 0.697E+00 0.727E+00
   0.128E+02 0.821E+01 0.653E+01   -.120E+02 -.755E+01 -.572E+01   -.793E+00 -.720E+00 -.845E+00
   0.127E+02 0.550E+01 0.557E+01   -.119E+02 -.488E+01 -.480E+01   -.801E+00 -.674E+00 -.800E+00
   0.147E+02 0.729E+01 0.903E+01   -.141E+02 -.659E+01 -.868E+01   -.557E+00 -.768E+00 -.360E+00
   0.130E+02 0.868E+01 0.577E+01   -.123E+02 -.800E+01 -.489E+01   -.778E+00 -.740E+00 -.910E+00
   0.115E+02 0.698E+01 0.507E+01   -.107E+02 -.629E+01 -.432E+01   -.848E+00 -.747E+00 -.773E+00
   0.970E+01 0.247E+01 0.283E+01   -.892E+01 -.185E+01 -.201E+01   -.815E+00 -.678E+00 -.859E+00
   0.116E+02 0.687E+01 0.722E+01   -.108E+02 -.620E+01 -.640E+01   -.887E+00 -.723E+00 -.857E+00
   0.123E+02 0.119E+02 0.143E+01   -.116E+02 -.104E+02 -.150E+01   -.749E+00 -.162E+01 0.827E-01
   -.189E+02 -.126E+02 -.173E+02   0.211E+02 0.130E+02 0.168E+02   -.214E+01 -.421E+00 0.483E+00
   -.156E+02 -.168E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.559E+00 0.637E+00
   -.227E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.117E+02   -.236E+01 0.139E+00 0.719E+00
   -.192E+02 -.593E+01 -.225E+02   0.211E+02 0.592E+01 0.220E+02   -.185E+01 0.502E-02 0.450E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.488E+00 0.703E+00
   -.192E+02 -.142E+02 -.168E+02   0.214E+02 0.145E+02 0.164E+02   -.219E+01 -.387E+00 0.433E+00
   -.168E+02 -.119E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.262E+00 0.402E+00
   -.185E+02 -.104E+02 -.194E+02   0.208E+02 0.106E+02 0.188E+02   -.228E+01 -.144E+00 0.609E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.279E+01 0.442E-02 -.595E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.166E+01 0.106E+00 -.474E+00
   0.194E+02 0.129E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.216E+01 0.439E+00 -.589E+00
   0.186E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.391E+00 -.434E+00
   0.256E-01 0.990E+01 0.190E+02   -.167E+01 -.103E+02 -.183E+02   0.163E+01 0.426E+00 -.742E+00
   0.185E+02 0.119E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.261E+01 -.202E+00 -.926E+00
   0.178E+02 0.100E+02 0.176E+02   -.198E+02 -.103E+02 -.169E+02   0.201E+01 0.314E+00 -.617E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.565E+00 -.650E+00
   -.697E+01 0.578E+01 -.234E+02   0.948E+01 -.536E+01 0.205E+02   -.248E+01 -.411E+00 0.287E+01
   0.571E+01 0.533E+01 -.385E+02   -.365E+01 -.541E+01 0.367E+02   -.205E+01 0.847E-01 0.179E+01
   -.962E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.902E-01 0.262E+01
   -.928E+01 0.848E+01 -.270E+02   0.115E+02 -.852E+01 0.243E+02   -.222E+01 0.395E-01 0.262E+01
   -.963E+01 0.663E+01 -.249E+02   0.113E+02 -.650E+01 0.230E+02   -.167E+01 -.129E+00 0.190E+01
   -.126E+02 0.770E+01 -.285E+02   0.148E+02 -.744E+01 0.256E+02   -.211E+01 -.254E+00 0.290E+01
   -.651E+01 0.103E+02 -.255E+02   0.890E+01 -.102E+02 0.228E+02   -.236E+01 -.110E+00 0.268E+01
   -.746E+01 0.933E+01 -.253E+02   0.982E+01 -.920E+01 0.227E+02   -.233E+01 -.130E+00 0.258E+01
   0.127E+02 -.139E+02 0.261E+02   -.151E+02 0.138E+02 -.234E+02   0.242E+01 0.458E-01 -.261E+01
   0.911E+01 -.910E+01 0.235E+02   -.114E+02 0.907E+01 -.210E+02   0.230E+01 0.313E-01 -.247E+01
   0.968E+01 -.378E+01 0.254E+02   -.122E+02 0.304E+01 -.224E+02   0.247E+01 0.738E+00 -.300E+01
   0.603E+01 -.926E+01 0.269E+02   -.844E+01 0.891E+01 -.246E+02   0.238E+01 0.349E+00 -.224E+01
   0.211E+01 -.164E+02 0.248E+02   -.442E+01 0.163E+02 -.223E+02   0.227E+01 0.591E-01 -.253E+01
   0.694E+01 -.871E+01 0.233E+02   -.933E+01 0.875E+01 -.205E+02   0.235E+01 -.388E-01 -.273E+01
   0.658E+01 -.649E+01 0.247E+02   -.857E+01 0.627E+01 -.223E+02   0.194E+01 0.226E+00 -.230E+01
   0.783E+01 -.105E+02 0.281E+02   -.101E+02 0.969E+01 -.247E+02   0.223E+01 0.822E+00 -.336E+01
   0.177E+01 -.245E+02 0.550E+01   -.506E+01 0.230E+02 -.543E+01   0.323E+01 0.149E+01 -.691E-01
   0.255E+00 -.101E+02 -.157E+02   -.373E+01 0.813E+01 0.180E+02   0.342E+01 0.192E+01 -.224E+01
   0.107E+01 -.138E+02 -.112E+02   -.427E+01 0.119E+02 0.130E+02   0.315E+01 0.185E+01 -.178E+01
   0.108E+01 -.180E+02 -.129E+02   -.445E+01 0.160E+02 0.148E+02   0.332E+01 0.199E+01 -.193E+01
   0.355E+00 -.184E+02 -.115E+02   -.358E+01 0.164E+02 0.135E+02   0.317E+01 0.201E+01 -.199E+01
   0.163E+00 -.155E+02 -.149E+02   -.312E+01 0.137E+02 0.164E+02   0.291E+01 0.172E+01 -.145E+01
   0.212E+00 -.150E+02 -.112E+02   -.362E+01 0.131E+02 0.133E+02   0.336E+01 0.190E+01 -.202E+01
   0.138E+01 -.177E+02 -.121E+02   -.452E+01 0.158E+02 0.140E+02   0.309E+01 0.185E+01 -.189E+01
   0.112E+01 0.149E+02 0.139E+02   0.202E+01 -.130E+02 -.158E+02   -.309E+01 -.187E+01 0.183E+01
   -.119E+01 0.161E+02 0.112E+02   0.442E+01 -.141E+02 -.131E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.279E+02 0.209E+02   -.124E+02 -.267E+02 -.237E+02   -.142E+01 -.120E+01 0.268E+01
   -.790E+00 0.156E+02 0.129E+02   0.411E+01 -.138E+02 -.150E+02   -.327E+01 -.174E+01 0.203E+01
   -.305E+01 0.143E+02 0.132E+02   0.639E+01 -.123E+02 -.152E+02   -.329E+01 -.193E+01 0.198E+01
   -.167E+01 0.154E+02 0.754E+01   0.494E+01 -.135E+02 -.949E+01   -.322E+01 -.191E+01 0.192E+01
   -.481E+01 0.201E+02 0.154E+02   0.803E+01 -.180E+02 -.173E+02   -.317E+01 -.204E+01 0.186E+01
   0.579E+00 0.193E+02 0.128E+02   0.938E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.170E+01
   0.677E+02 0.679E+02 -.182E+02   -.807E+02 -.815E+02 0.248E+02   0.105E+02 0.111E+02 -.529E+01
   0.675E+02 0.674E+02 -.200E+02   -.789E+02 -.810E+02 0.265E+02   0.915E+01 0.110E+02 -.526E+01
   0.646E+02 0.656E+02 -.188E+02   -.773E+02 -.785E+02 0.255E+02   0.103E+02 0.104E+02 -.537E+01
   0.646E+02 0.643E+02 -.204E+02   -.772E+02 -.769E+02 0.269E+02   0.102E+02 0.102E+02 -.531E+01
   -.287E+02 0.944E+02 -.393E+02   0.154E+02 -.108E+03 0.461E+02   0.109E+02 0.112E+02 -.548E+01
   0.615E+02 0.666E+02 -.196E+02   -.745E+02 -.800E+02 0.263E+02   0.105E+02 0.109E+02 -.543E+01
   0.638E+02 0.585E+02 -.233E+02   -.765E+02 -.711E+02 0.300E+02   0.103E+02 0.102E+02 -.544E+01
   0.636E+02 0.642E+02 -.220E+02   -.764E+02 -.771E+02 0.286E+02   0.104E+02 0.104E+02 -.537E+01
   -.654E+02 -.649E+02 0.192E+02   0.782E+02 0.777E+02 -.258E+02   -.104E+02 -.104E+02 0.537E+01
   -.640E+02 -.707E+02 0.162E+02   0.769E+02 0.829E+02 -.229E+02   -.104E+02 -.986E+01 0.538E+01
   -.689E+02 -.656E+02 0.222E+02   0.818E+02 0.786E+02 -.284E+02   -.104E+02 -.105E+02 0.508E+01
   -.668E+02 -.508E+02 0.105E+02   0.786E+02 0.629E+02 -.168E+02   -.954E+01 -.980E+01 0.511E+01
   -.629E+02 -.602E+02 0.214E+02   0.756E+02 0.729E+02 -.280E+02   -.103E+02 -.104E+02 0.538E+01
   -.636E+02 -.685E+02 0.229E+02   0.763E+02 0.817E+02 -.299E+02   -.103E+02 -.107E+02 0.561E+01
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 -----------------------------------------------------------------------------------------------
   0.106E+00 -.197E+01 0.144E+01   -.167E-12 -.995E-13 -.107E-12   0.373E+00 0.121E+01 -.102E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60260      2.73144      4.97212         0.001856      0.008323     -0.006313
      1.60767     -1.00102     11.88603        -0.001879     -0.001034      0.001818
      1.86391     10.10972      4.95486         0.007823     -0.002811      0.001017
     -0.23056      6.48180     11.87433        -0.007684     -0.003814      0.000222
     10.92801      2.64910      4.99022         0.001266     -0.000117      0.000411
      8.95264     -0.95880     11.84885         0.002477      0.006227     -0.003740
      9.09591     10.12593      4.99168        -0.005921     -0.003233      0.001390
      7.21257      6.45920     11.84269         0.009795     -0.003562      0.001858
     -0.06808      1.22575      1.92329        -0.002687     -0.003385      0.004238
     -2.03742     -2.43345      8.79693         0.000576      0.000650     -0.000107
     -1.86908      8.70408      1.87788         0.000350     -0.001733      0.001550
     -3.84664      5.08520      8.77536         0.001785     -0.000007     -0.002438
      7.27439      1.22776      1.92056         0.001979     -0.000046      0.001268
      5.29656     -2.40696      8.82209         0.000836      0.000264      0.002556
      5.47028      8.73338      1.89060         0.000550     -0.000145     -0.001385
      3.48402      5.01708      8.76855         0.001273     -0.007012      0.003229
      1.85030     -5.25461     12.34496        -0.002428     -0.000391      0.002771
      2.03425      5.95062      5.47033        -0.000776      0.000536      0.000544
      0.05596      2.29421     12.33807        -0.000050     -0.000233     -0.001062
     11.18748     -1.59383      5.45717         0.000376      0.000625     -0.001227
      9.20379     -5.19803     12.34797        -0.000639      0.001209      0.000097
      9.36326      5.93605      5.46120        -0.000241      0.001440     -0.000361
      7.38001      2.28293     12.34159        -0.000272      0.000495     -0.000622
     -0.29701      5.45002      1.41625         0.000359     -0.001465     -0.000959
     -2.27876      1.81201      8.29943         0.001442     -0.000758      0.000584
     -2.12774     12.95617      1.38601        -0.002634     -0.002153     -0.002131
     -4.09194      9.30159      8.30048        -0.000088     -0.000394      0.000649
      7.02104      5.44425      1.42778         0.000318     -0.000027     -0.000138
      5.04409      1.78311      8.30087         0.001677     -0.001970     -0.002362
      5.22438     12.96473      1.41850        -0.001772      0.000373     -0.000483
      3.24039      9.36299      8.26828         0.000920      0.004344      0.001971
      3.82946      5.39939      1.17322         0.004451     -0.003339      0.003427
      1.84246      1.76356      8.06110         0.000824     -0.000535     -0.002370
      2.02879     12.89933      1.17097        -0.000420     -0.000396      0.000618
      0.03157      9.28823      8.04225         0.002999     -0.000542      0.005783
     11.15998      5.39719      1.16892         0.001045      0.001249     -0.000169
      9.18653      1.74864      8.06186         0.001659     -0.001497      0.000229
      9.34396     12.91611      1.16154        -0.001561      0.000943     -0.002714
      7.36818      9.24467      8.05971        -0.000513      0.001440      0.000538
     -0.28737     -1.50741      5.71762        -0.001879     -0.001611      0.001083
     -2.26886     -5.17057     12.56674        -0.000958     -0.002599      0.001128
     -2.09413      5.99126      5.70351         0.009246      0.005619     -0.004977
     -4.07468      2.33618     12.58274         0.000687      0.000892      0.001789
      7.11657     -1.53013      5.71537         0.001433      0.000843      0.000287
      5.03031     -5.17036     12.60399        -0.002551      0.000514      0.002950
      5.22883      5.98493      5.71245        -0.002527     -0.000893      0.001727
      3.24875      2.34045     12.58072        -0.000245      0.002060     -0.003934
      3.76976      2.42783      1.05921        -0.005821     -0.002595      0.003607
      1.74520     -1.22419      8.02990        -0.001917     -0.001537      0.000694
      1.97517      9.92456      1.07287         0.001615      0.001190     -0.001085
     -0.01649      6.29913      7.95640         0.009303      0.004643      0.006618
     11.09630      2.40147      1.08239         0.000064      0.000943      0.000113
      9.17198     -1.22966      7.96649         0.001679     -0.002793     -0.001364
      9.30239      9.92722      1.07361        -0.001910      0.001358     -0.002591
      7.31482      6.26842      7.95564        -0.000884      0.001189     -0.000271
     -0.23093      1.47037      5.80879         0.004875      0.000457     -0.002437
     -2.22302     -2.18974     12.67820        -0.005456      0.000314      0.001351
     -2.04823      8.96981      5.80600         0.004185      0.003913      0.002552
     -4.02387      5.31318     12.67697        -0.000335     -0.002497     -0.001704
      7.09160      1.45131      5.81454         0.002529     -0.000451     -0.001875
      5.09891     -2.19289     12.69114         0.000937      0.000597     -0.000481
      5.29476      8.96885      5.79826        -0.010122      0.000209      0.008398
      3.29050      5.31753     12.68171         0.002056      0.001364     -0.005777
      3.61885     -0.19698      2.67260        -0.004167     -0.003896      0.000280
      1.63062     -3.85316      9.63826        -0.001090      0.001011     -0.004247
      1.83285      7.31769      2.74321         0.001687     -0.002606     -0.000215
     -0.15086      3.69207      9.62310         0.003280      0.000124     -0.001066
     10.95632     -0.20584      2.74565        -0.001132     -0.001791     -0.003334
      8.98420     -3.84015      9.60558        -0.000535      0.001058     -0.000202
      9.15717      7.31540      2.74286         0.006699      0.001231      0.001382
      7.17442      3.65750      9.62437        -0.000431      0.001280     -0.001089
     -0.09185      4.07530      4.13614        -0.000931      0.001142     -0.001550
     -2.07507      0.42255     11.01248         0.001101     -0.001777     -0.000642
     -1.95464     11.56676      4.10582         0.000869      0.001006     -0.003284
     -3.87961      7.92396     11.01232        -0.000779     -0.000795     -0.000430
      7.22744      4.06280      4.14465        -0.000615      0.000196     -0.000330
      5.24727      0.41399     11.02025         0.001461     -0.001186     -0.001719
      5.48045     11.57354      4.12517        -0.000555     -0.004073     -0.001920
      3.40054      7.93276     11.02989        -0.001408      0.002705      0.001611
     -1.79938     -1.97688      5.84051         0.001286     -0.000778     -0.001752
     -3.79788     -5.62001     12.70014        -0.001134      0.000165     -0.000309
     -3.61904      5.54780      5.84136        -0.002118      0.001862     -0.000190
     -5.60172      1.89599     12.71899        -0.000808     -0.000966     -0.001165
      5.59931     -2.02119      5.87560         0.000345      0.003642      0.003859
      3.51617     -5.63680     12.73594         0.000110     -0.000329      0.002576
      3.70006      5.54743      5.85333         0.001208     -0.000499     -0.001505
      1.72302      1.90016     12.71881         0.000929      0.000869     -0.000451
      5.35576      5.83867      1.03818        -0.002544     -0.003403      0.001796
      3.37602      2.17803      7.92409         0.003529     -0.000223     -0.000930
      3.55214     13.34695      1.04595        -0.003154     -0.000069      0.001309
      1.56771      9.71077      7.91453        -0.001740      0.004054      0.005667
     12.68567      5.84090      1.03284         0.000192      0.001509     -0.001609
     10.70608      2.20766      7.91202         0.002603      0.001505     -0.001240
     10.86740     13.36600      1.00830         0.000140     -0.000223     -0.003114
      8.89146      9.69131      7.92514        -0.001237     -0.000209     -0.001429
      3.88510      1.36508      2.28922        -0.004687      0.000471      0.002473
      1.83429     -2.26318      9.26538        -0.003284     -0.001016      0.001251
      2.10087      8.88226      2.31213         0.001643     -0.000262     -0.000023
      0.10281      5.26404      9.20399        -0.000204     -0.001272     -0.001949
     11.22372      1.36211      2.31942        -0.000418      0.000746     -0.000286
      9.28516     -2.28192      9.20170         0.003718      0.002958      0.002076
      9.41971      8.88241      2.31218        -0.001378      0.000338     -0.001677
      7.44076      5.22155      9.19132         0.000214     -0.001582      0.000333
     -0.34841      2.50848      4.56600        -0.002391      0.001588      0.002223
     -2.34038     -1.14374     11.44193         0.001892     -0.003354      0.000768
     -2.18670     10.01753      4.56124         0.002381      0.002139      0.001359
     -4.15965      6.36304     11.44615        -0.000244     -0.002143     -0.001347
      6.96617      2.49614      4.57731         0.001359     -0.000140     -0.000763
      4.97369     -1.14986     11.45295        -0.000442      0.001308     -0.000494
      5.18757     10.01408      4.55978        -0.000241      0.000669     -0.001168
      3.17760      6.37516     11.43748        -0.004077     -0.001016      0.001855
      5.03261      2.33035      0.11071        -0.001909     -0.002187      0.002491
      3.05155     -1.34309      7.11653        -0.000236     -0.007043     -0.000048
      3.23450      9.86145      0.11083        -0.000871      0.000416     -0.000891
      1.25188      6.22367      7.00370         0.000387     -0.001197     -0.001608
     12.34588      2.28675      0.09973         0.000361      0.001247     -0.000071
     10.41981     -1.32617      6.99575         0.002755      0.003064     -0.001763
     10.56438      9.84547      0.11560         0.000249      0.001321     -0.001087
      8.56998      6.20030      6.98951         0.001252      0.000184     -0.001235
     -1.48868      1.54661      6.76971        -0.002029     -0.000617      0.003511
     -3.48451     -2.12137     13.63958         0.000697     -0.004066     -0.002768
     -3.30476      9.05052      6.76663         0.001073      0.002478      0.002308
     -5.28917      5.38391     13.63274        -0.001969     -0.002008     -0.001131
      5.82189      1.50974      6.76568         0.001976     -0.003091     -0.001014
      3.84578     -2.12377     13.65875        -0.000333      0.002076      0.001066
      4.02639      9.06422      6.75321         0.003199      0.000171     -0.001876
      2.02908      5.41388     13.63364        -0.003823     -0.000143      0.001223
      4.85374     -1.08547      2.12055        -0.003350     -0.001104      0.000614
      2.87729     -4.67464      8.97537        -0.001870     -0.000956      0.002797
      3.05911      6.44374      2.12254        -0.000071     -0.002018      0.002164
      1.08749      2.83853      8.98876         0.001266     -0.001216      0.001121
     12.18329     -1.07364      2.11507        -0.000112      0.000955     -0.000375
     10.19323     -4.74663      9.00849         0.003551      0.000289     -0.001211
     10.38411      6.43912      2.11777         0.000267      0.000713     -0.001328
      8.40541      2.78246      9.01427         0.002209      0.002677     -0.000800
     -1.32250      4.94464      4.75595        -0.001047      0.004823     -0.000458
     -3.30746      1.28729     11.63616        -0.001893     -0.002616      0.001762
     -3.09673     12.49122      4.77109         0.002325      0.001939     -0.001163
     -5.10213      8.81228     11.62725        -0.000220     -0.002684      0.003391
      5.99414      4.92994      4.76869         0.000595     -0.001015     -0.001004
      4.02189      1.29608     11.63287         0.001142      0.001817     -0.004015
      4.27854     12.47442      4.75574        -0.003186     -0.001511      0.001253
      2.20638      8.81291     11.65309        -0.001508     -0.000981      0.002135
      3.68604     -0.20780      4.29755        -0.004614     -0.002552     -0.000238
      1.73343     -3.92541     11.23020        -0.004881     -0.000256      0.004696
      1.91920      7.27943      4.34302        -0.001549      0.001330      0.000040
     -0.06095      3.63293     11.22076         0.000500     -0.000407     -0.000630
     11.04418     -0.25917      4.34198        -0.000578      0.000350      0.000058
      9.03394     -3.90759     11.20747        -0.000943      0.001475     -0.001284
      9.24566      7.27067      4.34102         0.000699      0.000757     -0.000745
      7.25130      3.61905     11.22379         0.000184     -0.000035     -0.001750
     -0.17419      4.11550      2.53675        -0.001741     -0.000146     -0.000234
     -2.15721      0.47401      9.41456         0.000434     -0.000759     -0.001196
     -2.02506     11.62872      2.51761        -0.004691     -0.001732     -0.001649
     -3.95986      7.96528      9.41492        -0.001399     -0.000418      0.000581
      7.13656      4.10747      2.54642         0.000840      0.000221      0.000785
      5.16648      0.45043      9.42076         0.002268     -0.001283     -0.001675
      5.37881     11.62600      2.52898        -0.002203     -0.000614      0.002442
      3.40111      8.03826      9.43186         0.001863      0.005844      0.002742
      3.66871      3.88884      1.75884        -0.002850     -0.001133      0.002210
      1.65417      0.26365      8.66793         0.001506     -0.002592     -0.001789
      1.85930     11.39732      1.76261        -0.001459     -0.000442     -0.000184
     -0.13157      7.78114      8.62795         0.001135     -0.000211     -0.000447
     11.01637      3.88046      1.74379         0.002260      0.001700      0.000439
      9.06155      0.23818      8.65242         0.002401      0.002802     -0.001021
      9.19767     11.40762      1.74448        -0.001711      0.000096     -0.002058
      7.20186      7.73895      8.64807        -0.000487     -0.000135     -0.001039
     -0.12198     -0.00562      5.12673         0.000271      0.002358      0.000522
     -2.12032     -3.66178     11.98525         0.002793     -0.001698      0.000591
     -1.93278      7.50300      5.11971         0.001606      0.002023      0.001979
     -3.90809      3.84343     11.99535         0.000495     -0.001998     -0.000683
      7.20833     -0.02180      5.12514         0.004072      0.001094     -0.000227
      5.20084     -3.67155     12.00933         0.000168      0.001275      0.000514
      5.38837      7.49289      5.12585        -0.000751     -0.001236      0.000688
      3.40239      3.85275     11.99235        -0.001844      0.002585     -0.003074
      1.31273      4.54416      4.73216         0.000331      0.001243     -0.001070
     -0.66937      0.88815     11.60532         0.001193      0.000316      0.001100
     -0.49538     11.99663      4.67564         0.002525      0.000966     -0.006417
     -2.47076      8.37388     11.61119        -0.000301     -0.000456      0.000500
      8.63589      4.52915      4.72936         0.001409      0.001178      0.001069
      6.65728      0.87426     11.60764        -0.000073      0.000703     -0.000661
      6.89242     12.02128      4.71671        -0.000525      0.001774      0.001754
      4.83860      8.41251     11.59509        -0.001275      0.000828      0.001331
      2.20930     -0.67730      2.12407        -0.002891     -0.002966      0.000083
      0.23377     -4.33216      9.03923        -0.002592     -0.001218      0.004740
      0.42428      6.85512      2.15481         0.000377     -0.002392     -0.001382
     -1.55411      3.21948      9.03231        -0.000730     -0.001661     -0.002078
      9.54759     -0.66301      2.15211         0.001403      0.000271     -0.000843
      7.56850     -4.27919      9.01044         0.001695      0.006668     -0.002733
      7.74722      6.85084      2.15952        -0.001667      0.000711      0.000286
      5.76857      3.19220      9.02944         0.000628     -0.001384     -0.003088
      1.17153      1.77037      6.57695         0.000052      0.000786      0.001226
     -0.82486     -1.88843     13.45266        -0.000445     -0.002064      0.004406
     -0.64680      9.31175      6.55930        -0.001093      0.003424      0.001878
     -2.63015      5.63208     13.45440        -0.001642     -0.001332      0.000081
      8.48622      1.75743      6.58998         0.000327      0.000969      0.000431
      6.50489     -1.88996     13.44960        -0.000014      0.000732     -0.000458
      6.68501      9.27223      6.58157         0.001218      0.000861      0.000040
      4.68614      5.64924     13.44161        -0.002646      0.000578     -0.001547
      2.37203      2.11281      0.29266        -0.002400     -0.002436      0.003479
      0.39000     -1.53455      7.19746        -0.000472     -0.001012      0.000298
      0.57530      9.61624      0.30545        -0.001063     -0.002060     -0.000253
     -1.40746      5.97753      7.18096        -0.002980      0.000155     -0.002630
      9.69751      2.09468      0.31443        -0.001674      0.002622      0.000787
      7.77731     -1.54017      7.19673         0.003582      0.001888     -0.000311
      7.90336      9.62638      0.30006         0.002031      0.000714     -0.003395
      5.91129      5.96255      7.19165         0.000575     -0.000977     -0.000220
      3.85315     -1.58141      5.49217         0.000490     -0.002023     -0.000135
 -----------------------------------------------------------------------------------
    total drift:                               -0.015862     -0.066257     -0.033764


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19398728 eV

  energy  without entropy=    -2095.16577781  energy(sigma->0) =    -2095.17988255

 d Force = 0.9507414E-04[ 0.835E-04, 0.107E-03]  d Energy = 0.9419423E-04 0.880E-06
 d Force =-0.2701479E-02[-0.278E-02,-0.262E-02]  d Ewald  =-0.2701043E-02-0.435E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9412: real time      2.9541


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8468
 eigenvalue spectrum of G is  6.0427  0.3411  0.3411  0.6622


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0243: real time      0.0994
    FEWALD:  cpu time      0.0125: real time      0.0125
    ORTHCH:  cpu time      0.7326: real time      0.7367
    POTLOK:  cpu time      2.9378: real time      2.9516
    EDDIAG:  cpu time     83.3006: real time     83.7480
    CHARGE:  cpu time      0.2574: real time      0.2588
 writing wavefunctions
     LOOP+:  cpu time   1606.9300: real time   1623.6275


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2429: real time      0.2454
    SETDIJ:  cpu time      2.6900: real time      2.7026
    TRIAL :  cpu time     85.9038: real time     86.5191
    CORREC:  cpu time     86.4611: real time     87.0123
    CHARGE:  cpu time      0.2606: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    175.5737: real time    176.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3150217E-03  (-0.2916794E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9858883 magnetization       3.5726723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54863617
  -Hartree energ DENC   =    -27113.73267056
  -exchange      EXHF   =      4799.99112308
  -V(xc)+E(xc)   XCENC  =      1967.01498073
  PAW double counting   =    318910.89433516  -318033.38370832
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17860494
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19367140 eV

  energy without entropy =    -2095.16546192  energy(sigma->0) =    -2095.17956666
  exchange ACFDT corr.  =        -0.62486854  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2466: real time      0.2481
    SETDIJ:  cpu time      2.6859: real time      2.7057
    TRIAL :  cpu time     87.2694: real time     87.8061
    CORREC:  cpu time     86.5446: real time     87.0274
    CHARGE:  cpu time      0.2598: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    177.0077: real time    178.0527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2924552E-03  (-0.5421596E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859211 magnetization       3.5726741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54863617
  -Hartree energ DENC   =    -27113.72108595
  -exchange      EXHF   =      4799.99026195
  -V(xc)+E(xc)   XCENC  =      1967.01457001
  PAW double counting   =    318909.70441237  -318032.19360864
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18938705
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19396386 eV

  energy without entropy =    -2095.16575438  energy(sigma->0) =    -2095.17985912
  exchange ACFDT corr.  =        -0.62489451  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2431: real time      0.2444
    SETDIJ:  cpu time      2.6932: real time      2.7043
    TRIAL :  cpu time     86.1987: real time     86.6378
    CORREC:  cpu time     86.7059: real time     87.1775
    CHARGE:  cpu time      0.2608: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    176.1135: real time    177.0397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5421614E-04  (-0.9324876E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859243 magnetization       3.5726730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54863617
  -Hartree energ DENC   =    -27113.72794970
  -exchange      EXHF   =      4799.99081069
  -V(xc)+E(xc)   XCENC  =      1967.01484807
  PAW double counting   =    318910.35181140  -318032.84122136
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18319063
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19401807 eV

  energy without entropy =    -2095.16580860  energy(sigma->0) =    -2095.17991334
  exchange ACFDT corr.  =        -0.62489329  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6961: real time      2.7072
    TRIAL :  cpu time     88.5232: real time     89.1221
    CORREC:  cpu time     86.7681: real time     87.2269
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    178.5026: real time    179.5758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9255828E-05  (-0.2302371E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859189 magnetization       3.5726740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54863617
  -Hartree energ DENC   =    -27113.72801024
  -exchange      EXHF   =      4799.99083090
  -V(xc)+E(xc)   XCENC  =      1967.01486498
  PAW double counting   =    318910.55374094  -318033.04314477
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18318258
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19402733 eV

  energy without entropy =    -2095.16581785  energy(sigma->0) =    -2095.17992259
  exchange ACFDT corr.  =        -0.62489186  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2451
    SETDIJ:  cpu time      2.6872: real time      2.6984
    TRIAL :  cpu time     85.6176: real time     86.0630
    CORREC:  cpu time     95.2728: real time     97.8480
    CHARGE:  cpu time      0.2594: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    184.0925: real time    187.1295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271048E-05  (-0.6548180E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859173 magnetization       3.5726750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54863617
  -Hartree energ DENC   =    -27113.72791317
  -exchange      EXHF   =      4799.99079885
  -V(xc)+E(xc)   XCENC  =      1967.01485115
  PAW double counting   =    318910.38546324  -318032.87487160
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18323153
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19402960 eV

  energy without entropy =    -2095.16582012  energy(sigma->0) =    -2095.17992486
  exchange ACFDT corr.  =        -0.62489371  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2458: real time      0.2475
    SETDIJ:  cpu time      2.6905: real time      2.7031
    TRIAL :  cpu time     85.4958: real time     85.9372
    CORREC:  cpu time     88.5075: real time     89.1742
    EDDIAG:  cpu time     82.8188: real time     83.2406
    CHARGE:  cpu time      0.2942: real time      0.2954
    --------------------------------------------
      LOOP:  cpu time    260.0637: real time    261.6118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6353730E-06  (-0.2257886E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859187 magnetization       3.5726754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.54863617
  -Hartree energ DENC   =    -27113.72793330
  -exchange      EXHF   =      4799.99080353
  -V(xc)+E(xc)   XCENC  =      1967.01484954
  PAW double counting   =    318910.14253247  -318032.63195185
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18319750
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19403024 eV

  energy without entropy =    -2095.16582076  energy(sigma->0) =    -2095.17992550
  exchange ACFDT corr.  =        -0.62489594  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9507


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2706       2  -5.0988       3  -5.2822       4  -5.1664       5  -5.1301
       6  -5.1741       7  -5.1363       8  -5.2679       9  -5.2532      10  -5.1525
      11  -5.1704      12  -5.0966      13  -5.1922      14  -5.2071      15  -5.1161
      16  -5.2710      17 -70.7251      18 -70.7505      19 -70.7000      20 -70.7313
      21 -71.1976      22 -70.6962      23 -70.7078      24 -70.7332      25 -70.6929
      26 -70.8877      27 -70.7351      28 -70.7021      29 -70.7406      30 -70.7825
      31 -71.0752      32 -81.9820      33 -82.0306      34 -82.0865      35 -82.0964
      36 -82.0050      37 -81.9670      38 -82.0274      39 -82.0203      40 -82.0962
      41 -82.0777      42 -81.9727      43 -81.9528      44 -82.0670      45 -82.1518
      46 -81.9925      47 -81.9824      48 -82.0564      49 -82.1340      50 -81.9680
      51 -81.9911      52 -82.1381      53 -81.9939      54 -81.9562      55 -81.9628
      56 -81.9808      57 -81.9796      58 -82.0869      59 -82.0175      60 -82.0011
      61 -81.9870      62 -82.0464      63 -82.1243      64 -82.0188      65 -81.6579
      66 -81.6297      67 -81.6219      68 -81.6589      69 -81.8190      70 -81.6094
      71 -81.6227      72 -81.6288      73 -81.5802      74 -82.0561      75 -81.6583
      76 -81.6191      77 -81.6254      78 -81.6658      79 -82.2763      80 -63.4563
      81 -63.6213      82 -63.3790      83 -63.3931      84 -63.8156      85 -63.5159
      86 -63.4361      87 -63.3835      88 -63.3962      89 -63.4490      90 -63.4798
      91 -63.5997      92 -63.4218      93 -63.3804      94 -63.4966      95 -63.4277
      96 -64.5092      97 -64.3295      98 -64.2412      99 -64.2367     100 -64.3105
     101 -64.3616     102 -64.2167     103 -64.2349     104 -64.2425     105 -64.2110
     106 -64.5573     107 -64.2753     108 -64.2422     109 -64.2480     110 -64.2963
     111 -64.6570     112 -63.3803     113 -63.8626     114 -63.2997     115 -63.3431
     116 -63.7155     117 -63.3468     118 -63.2936     119 -63.2976     120 -63.3066
     121 -63.3310     122 -63.3750     123 -63.4167     124 -63.3496     125 -63.3080
     126 -63.4861     127 -63.4049     128 -64.3888     129 -64.1992     130 -64.1217
     131 -64.1490     132 -64.1598     133 -64.2380     134 -64.1235     135 -64.1091
     136 -64.1114     137 -64.0853     138 -64.4295     139 -64.1866     140 -64.1303
     141 -64.1178     142 -64.2083     143 -64.5627     144 -64.2934     145 -63.1020
     146 -63.1175     147 -63.0827     148 -63.1145     149 -63.4454     150 -63.0642
     151 -63.0961     152 -63.1036     153 -63.0486     154 -63.4010     155 -63.1063
     156 -63.0789     157 -63.1019     158 -63.1295     159 -64.0913     160 -64.1842
     161 -64.2620     162 -64.1779     163 -64.1754     164 -64.2211     165 -64.1461
     166 -64.1370     167 -64.1534     168 -64.2006     169 -64.1693     170 -64.1639
     171 -64.1310     172 -64.2166     173 -64.2181     174 -64.1589     175 -64.2004
     176 -63.1005     177 -63.0391     178 -64.3554     179 -63.1252     180 -63.0619
     181 -63.0777     182 -63.1198     183 -64.5841     184 -63.3963     185 -63.1059
     186 -63.0891     187 -63.0595     188 -63.1172     189 -63.3465     190 -63.0515
     191 -63.1009     192 -64.2402     193 -64.2137     194 -64.3061     195 -64.2948
     196 -64.2199     197 -64.2148     198 -64.2642     199 -64.3061     200 -64.2999
     201 -64.3764     202 -64.1942     203 -64.2014     204 -64.3703     205 -64.2801
     206 -64.1933     207 -64.2097     208 -42.6985



 E-fermi :  -1.2418     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2239680191

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8138      1.00000
      2     -23.7508      1.00000
      3     -23.7175      1.00000
      4     -23.6965      1.00000
      5     -23.5924      1.00000
      6     -23.5835      1.00000
      7     -23.5556      1.00000
      8     -23.5508      1.00000
      9     -23.4646      1.00000
     10     -23.3743      1.00000
     11     -23.3374      1.00000
     12     -23.2873      1.00000
     13     -23.2710      1.00000
     14     -23.2543      1.00000
     15     -23.2466      1.00000
     16     -23.2255      1.00000
     17     -23.0491      1.00000
     18     -23.0283      1.00000
     19     -23.0118      1.00000
     20     -22.9971      1.00000
     21     -22.9893      1.00000
     22     -22.9838      1.00000
     23     -22.9622      1.00000
     24     -22.9582      1.00000
     25     -22.9517      1.00000
     26     -22.9459      1.00000
     27     -22.9308      1.00000
     28     -22.9266      1.00000
     29     -22.7007      1.00000
     30     -22.6197      1.00000
     31     -22.5771      1.00000
     32     -22.5493      1.00000
     33     -22.4483      1.00000
     34     -22.3986      1.00000
     35     -22.3677      1.00000
     36     -22.3445      1.00000
     37     -22.3393      1.00000
     38     -22.3365      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2981      1.00000
     42     -22.2894      1.00000
     43     -22.2753      1.00000
     44     -22.2614      1.00000
     45     -22.1370      1.00000
     46     -21.9729      1.00000
     47     -21.9373      1.00000
     48     -21.9064      1.00000
     49     -21.8616      1.00000
     50     -21.8564      1.00000
     51     -21.8528      1.00000
     52     -21.8282      1.00000
     53     -21.8206      1.00000
     54     -21.8176      1.00000
     55     -21.8155      1.00000
     56     -21.8134      1.00000
     57     -21.8060      1.00000
     58     -21.8005      1.00000
     59     -21.7975      1.00000
     60     -21.7908      1.00000
     61     -21.7859      1.00000
     62     -21.7787      1.00000
     63     -21.7606      1.00000
     64     -21.7538      1.00000
     65     -21.7494      1.00000
     66     -21.7440      1.00000
     67     -21.7381      1.00000
     68     -21.5973      1.00000
     69     -21.5800      1.00000
     70     -21.5160      1.00000
     71     -21.4933      1.00000
     72     -21.4786      1.00000
     73     -21.4467      1.00000
     74     -21.4339      1.00000
     75     -21.4121      1.00000
     76     -21.4002      1.00000
     77     -21.3828      1.00000
     78     -21.3717      1.00000
     79     -21.3641      1.00000
     80     -21.3558      1.00000
     81     -21.3244      1.00000
     82     -21.3162      1.00000
     83     -21.2886      1.00000
     84     -21.2856      1.00000
     85     -21.2778      1.00000
     86     -21.2650      1.00000
     87     -21.2329      1.00000
     88     -21.1531      1.00000
     89     -21.1433      1.00000
     90     -21.0875      1.00000
     91     -21.0801      1.00000
     92     -21.0701      1.00000
     93     -21.0476      1.00000
     94     -21.0462      1.00000
     95     -21.0290      1.00000
     96     -21.0110      1.00000
     97     -21.0007      1.00000
     98     -20.9867      1.00000
     99     -20.9819      1.00000
    100     -20.9747      1.00000
    101     -20.9707      1.00000
    102     -20.9616      1.00000
    103     -20.9542      1.00000
    104     -20.9529      1.00000
    105     -20.9316      1.00000
    106     -20.9160      1.00000
    107     -20.9141      1.00000
    108     -20.9055      1.00000
    109     -20.8959      1.00000
    110     -20.8858      1.00000
    111     -20.8799      1.00000
    112     -20.8758      1.00000
    113     -20.8723      1.00000
    114     -20.8708      1.00000
    115     -20.8348      1.00000
    116     -20.8227      1.00000
    117     -20.7332      1.00000
    118     -20.7268      1.00000
    119     -20.6966      1.00000
    120     -20.6864      1.00000
    121     -20.6556      1.00000
    122     -20.6501      1.00000
    123     -20.5450      1.00000
    124     -20.5415      1.00000
    125     -20.5218      1.00000
    126     -20.5153      1.00000
    127     -20.4835      1.00000
    128     -20.4764      1.00000
    129     -13.5594      1.00000
    130     -13.5528      1.00000
    131     -13.5475      1.00000
    132     -13.5414      1.00000
    133     -13.5325      1.00000
    134     -13.5300      1.00000
    135     -13.5229      1.00000
    136     -13.5154      1.00000
    137     -13.5124      1.00000
    138     -13.4997      1.00000
    139     -13.4982      1.00000
    140     -13.4897      1.00000
    141     -13.4852      1.00000
    142     -13.4816      1.00000
    143     -13.4761      1.00000
    144     -13.4743      1.00000
    145     -13.4615      1.00000
    146     -13.4571      1.00000
    147     -13.4545      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4474      1.00000
    151     -13.4349      1.00000
    152     -13.4293      1.00000
    153     -13.4252      1.00000
    154     -13.4237      1.00000
    155     -13.4182      1.00000
    156     -13.4157      1.00000
    157     -13.4082      1.00000
    158     -13.4073      1.00000
    159     -13.3958      1.00000
    160     -13.3935      1.00000
    161     -13.3904      1.00000
    162     -13.3852      1.00000
    163     -13.3849      1.00000
    164     -13.3801      1.00000
    165     -13.3762      1.00000
    166     -13.3736      1.00000
    167     -13.3720      1.00000
    168     -13.3702      1.00000
    169     -13.3555      1.00000
    170     -13.3535      1.00000
    171     -13.3505      1.00000
    172     -13.3371      1.00000
    173     -13.3345      1.00000
    174     -13.3217      1.00000
    175     -13.3048      1.00000
    176     -13.3007      1.00000
    177     -11.5752      1.00000
    178     -11.4689      1.00000
    179     -11.3958      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9544      1.00000
    183     -10.8620      1.00000
    184     -10.8371      1.00000
    185     -10.8208      1.00000
    186     -10.8030      1.00000
    187     -10.7507      1.00000
    188     -10.7171      1.00000
    189     -10.6785      1.00000
    190     -10.6042      1.00000
    191     -10.5695      1.00000
    192     -10.5218      1.00000
    193     -10.2139      1.00000
    194     -10.1583      1.00000
    195     -10.1247      1.00000
    196     -10.0999      1.00000
    197     -10.0406      1.00000
    198     -10.0013      1.00000
    199      -9.9661      1.00000
    200      -9.9626      1.00000
    201      -9.9319      1.00000
    202      -9.8331      1.00000
    203      -9.8044      1.00000
    204      -9.7730      1.00000
    205      -9.5416      1.00000
    206      -9.4752      1.00000
    207      -9.3112      1.00000
    208      -9.2647      1.00000
    209      -9.0639      1.00000
    210      -9.0366      1.00000
    211      -9.0208      1.00000
    212      -8.9318      1.00000
    213      -8.8905      1.00000
    214      -8.8440      1.00000
    215      -8.8356      1.00000
    216      -8.8079      1.00000
    217      -8.8059      1.00000
    218      -8.7818      1.00000
    219      -8.7594      1.00000
    220      -8.7439      1.00000
    221      -8.6403      1.00000
    222      -8.5754      1.00000
    223      -8.4730      1.00000
    224      -8.4028      1.00000
    225      -8.3553      1.00000
    226      -8.1984      1.00000
    227      -8.1866      1.00000
    228      -8.1423      1.00000
    229      -8.0591      1.00000
    230      -8.0354      1.00000
    231      -7.9926      1.00000
    232      -7.9828      1.00000
    233      -7.9719      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9007      1.00000
    237      -7.8895      1.00000
    238      -7.8619      1.00000
    239      -7.8393      1.00000
    240      -7.8210      1.00000
    241      -7.8049      1.00000
    242      -7.7852      1.00000
    243      -7.7728      1.00000
    244      -7.7169      1.00000
    245      -7.7127      1.00000
    246      -7.6909      1.00000
    247      -7.6651      1.00000
    248      -7.6381      1.00000
    249      -7.5907      1.00000
    250      -7.5539      1.00000
    251      -7.5381      1.00000
    252      -7.5261      1.00000
    253      -7.5149      1.00000
    254      -7.4698      1.00000
    255      -7.4474      1.00000
    256      -7.4032      1.00000
    257      -7.3975      1.00000
    258      -7.3918      1.00000
    259      -7.3425      1.00000
    260      -7.3318      1.00000
    261      -7.2828      1.00000
    262      -7.1976      1.00000
    263      -6.8872      1.00000
    264      -6.8550      1.00000
    265      -6.8341      1.00000
    266      -6.7999      1.00000
    267      -6.7751      1.00000
    268      -6.7694      1.00000
    269      -6.7436      1.00000
    270      -6.7365      1.00000
    271      -6.7014      1.00000
    272      -6.6940      1.00000
    273      -6.6775      1.00000
    274      -6.6548      1.00000
    275      -6.6406      1.00000
    276      -6.5981      1.00000
    277      -6.5945      1.00000
    278      -6.5683      1.00000
    279      -6.5504      1.00000
    280      -6.5442      1.00000
    281      -6.5147      1.00000
    282      -6.4841      1.00000
    283      -6.4645      1.00000
    284      -6.4296      1.00000
    285      -6.4104      1.00000
    286      -6.3992      1.00000
    287      -6.3869      1.00000
    288      -6.3703      1.00000
    289      -6.3597      1.00000
    290      -6.3143      1.00000
    291      -6.2891      1.00000
    292      -6.2829      1.00000
    293      -6.2480      1.00000
    294      -6.2231      1.00000
    295      -6.2055      1.00000
    296      -6.1851      1.00000
    297      -6.1802      1.00000
    298      -6.1685      1.00000
    299      -6.1423      1.00000
    300      -6.1268      1.00000
    301      -6.1101      1.00000
    302      -6.0718      1.00000
    303      -6.0684      1.00000
    304      -6.0486      1.00000
    305      -6.0315      1.00000
    306      -6.0147      1.00000
    307      -5.9936      1.00000
    308      -5.9591      1.00000
    309      -5.9130      1.00000
    310      -5.8688      1.00000
    311      -5.8340      1.00000
    312      -5.7924      1.00000
    313      -5.7654      1.00000
    314      -5.7432      1.00000
    315      -5.7276      1.00000
    316      -5.7040      1.00000
    317      -5.6792      1.00000
    318      -5.5718      1.00000
    319      -5.5518      1.00000
    320      -5.5182      1.00000
    321      -5.5088      1.00000
    322      -5.4259      1.00000
    323      -5.4012      1.00000
    324      -5.3924      1.00000
    325      -5.3641      1.00000
    326      -5.3461      1.00000
    327      -5.3378      1.00000
    328      -5.2965      1.00000
    329      -5.2885      1.00000
    330      -5.2732      1.00000
    331      -5.2401      1.00000
    332      -5.2038      1.00000
    333      -5.1981      1.00000
    334      -5.1638      1.00000
    335      -5.1564      1.00000
    336      -5.1121      1.00000
    337      -5.1054      1.00000
    338      -5.0782      1.00000
    339      -5.0671      1.00000
    340      -5.0413      1.00000
    341      -4.9932      1.00000
    342      -4.9788      1.00000
    343      -4.9686      1.00000
    344      -4.9526      1.00000
    345      -4.9399      1.00000
    346      -4.9261      1.00000
    347      -4.9118      1.00000
    348      -4.9039      1.00000
    349      -4.9002      1.00000
    350      -4.8689      1.00000
    351      -4.8515      1.00000
    352      -4.8350      1.00000
    353      -4.8205      1.00000
    354      -4.8118      1.00000
    355      -4.8058      1.00000
    356      -4.7825      1.00000
    357      -4.7810      1.00000
    358      -4.7596      1.00000
    359      -4.7449      1.00000
    360      -4.7251      1.00000
    361      -4.7024      1.00000
    362      -4.6893      1.00000
    363      -4.6830      1.00000
    364      -4.6731      1.00000
    365      -4.6620      1.00000
    366      -4.6559      1.00000
    367      -4.6454      1.00000
    368      -4.6117      1.00000
    369      -4.5946      1.00000
    370      -4.5794      1.00000
    371      -4.5633      1.00000
    372      -4.5529      1.00000
    373      -4.5443      1.00000
    374      -4.5332      1.00000
    375      -4.5173      1.00000
    376      -4.4963      1.00000
    377      -4.4778      1.00000
    378      -4.4736      1.00000
    379      -4.4660      1.00000
    380      -4.4595      1.00000
    381      -4.4386      1.00000
    382      -4.4313      1.00000
    383      -4.4260      1.00000
    384      -4.4039      1.00000
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    768      12.3355      0.00000
 Fermi energy:        -1.2418147274

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7796      1.00000
      2     -23.7473      1.00000
      3     -23.7189      1.00000
      4     -23.6910      1.00000
      5     -23.5861      1.00000
      6     -23.5819      1.00000
      7     -23.5555      1.00000
      8     -23.5466      1.00000
      9     -23.4133      1.00000
     10     -23.3825      1.00000
     11     -23.3423      1.00000
     12     -23.2844      1.00000
     13     -23.2643      1.00000
     14     -23.2502      1.00000
     15     -23.2429      1.00000
     16     -23.2216      1.00000
     17     -23.0401      1.00000
     18     -23.0212      1.00000
     19     -23.0048      1.00000
     20     -22.9992      1.00000
     21     -22.9919      1.00000
     22     -22.9794      1.00000
     23     -22.9605      1.00000
     24     -22.9535      1.00000
     25     -22.9490      1.00000
     26     -22.9424      1.00000
     27     -22.9275      1.00000
     28     -22.9218      1.00000
     29     -22.6365      1.00000
     30     -22.6145      1.00000
     31     -22.5777      1.00000
     32     -22.5439      1.00000
     33     -22.4311      1.00000
     34     -22.3824      1.00000
     35     -22.3594      1.00000
     36     -22.3416      1.00000
     37     -22.3329      1.00000
     38     -22.3324      1.00000
     39     -22.3113      1.00000
     40     -22.3084      1.00000
     41     -22.3001      1.00000
     42     -22.2874      1.00000
     43     -22.2748      1.00000
     44     -22.2528      1.00000
     45     -21.9642      1.00000
     46     -21.9444      1.00000
     47     -21.9126      1.00000
     48     -21.8626      1.00000
     49     -21.8608      1.00000
     50     -21.8486      1.00000
     51     -21.8367      1.00000
     52     -21.8207      1.00000
     53     -21.8185      1.00000
     54     -21.8172      1.00000
     55     -21.8132      1.00000
     56     -21.8068      1.00000
     57     -21.8000      1.00000
     58     -21.7976      1.00000
     59     -21.7905      1.00000
     60     -21.7859      1.00000
     61     -21.7782      1.00000
     62     -21.7581      1.00000
     63     -21.7494      1.00000
     64     -21.7439      1.00000
     65     -21.7383      1.00000
     66     -21.7336      1.00000
     67     -21.6060      1.00000
     68     -21.5728      1.00000
     69     -21.5367      1.00000
     70     -21.4882      1.00000
     71     -21.4674      1.00000
     72     -21.4450      1.00000
     73     -21.4236      1.00000
     74     -21.4131      1.00000
     75     -21.3811      1.00000
     76     -21.3707      1.00000
     77     -21.3651      1.00000
     78     -21.3240      1.00000
     79     -21.3230      1.00000
     80     -21.2885      1.00000
     81     -21.2848      1.00000
     82     -21.2741      1.00000
     83     -21.2456      1.00000
     84     -21.2218      1.00000
     85     -21.1634      1.00000
     86     -21.1608      1.00000
     87     -21.1404      1.00000
     88     -21.1213      1.00000
     89     -21.0970      1.00000
     90     -21.0774      1.00000
     91     -21.0673      1.00000
     92     -21.0625      1.00000
     93     -21.0451      1.00000
     94     -21.0418      1.00000
     95     -21.0098      1.00000
     96     -21.0010      1.00000
     97     -20.9960      1.00000
     98     -20.9818      1.00000
     99     -20.9748      1.00000
    100     -20.9724      1.00000
    101     -20.9704      1.00000
    102     -20.9607      1.00000
    103     -20.9533      1.00000
    104     -20.9443      1.00000
    105     -20.9162      1.00000
    106     -20.9157      1.00000
    107     -20.9137      1.00000
    108     -20.8975      1.00000
    109     -20.8934      1.00000
    110     -20.8840      1.00000
    111     -20.8789      1.00000
    112     -20.8724      1.00000
    113     -20.8707      1.00000
    114     -20.8346      1.00000
    115     -20.8284      1.00000
    116     -20.8226      1.00000
    117     -20.7328      1.00000
    118     -20.7268      1.00000
    119     -20.6958      1.00000
    120     -20.6864      1.00000
    121     -20.6556      1.00000
    122     -20.6501      1.00000
    123     -20.5447      1.00000
    124     -20.5414      1.00000
    125     -20.5210      1.00000
    126     -20.5154      1.00000
    127     -20.4835      1.00000
    128     -20.4764      1.00000
    129     -13.5598      1.00000
    130     -13.5529      1.00000
    131     -13.5476      1.00000
    132     -13.5414      1.00000
    133     -13.5327      1.00000
    134     -13.5300      1.00000
    135     -13.5229      1.00000
    136     -13.5155      1.00000
    137     -13.5123      1.00000
    138     -13.4997      1.00000
    139     -13.4985      1.00000
    140     -13.4892      1.00000
    141     -13.4854      1.00000
    142     -13.4818      1.00000
    143     -13.4763      1.00000
    144     -13.4744      1.00000
    145     -13.4610      1.00000
    146     -13.4571      1.00000
    147     -13.4545      1.00000
    148     -13.4538      1.00000
    149     -13.4483      1.00000
    150     -13.4473      1.00000
    151     -13.4349      1.00000
    152     -13.4293      1.00000
    153     -13.4251      1.00000
    154     -13.4237      1.00000
    155     -13.4181      1.00000
    156     -13.4154      1.00000
    157     -13.4082      1.00000
    158     -13.4073      1.00000
    159     -13.3958      1.00000
    160     -13.3935      1.00000
    161     -13.3904      1.00000
    162     -13.3851      1.00000
    163     -13.3848      1.00000
    164     -13.3800      1.00000
    165     -13.3762      1.00000
    166     -13.3736      1.00000
    167     -13.3720      1.00000
    168     -13.3702      1.00000
    169     -13.3555      1.00000
    170     -13.3535      1.00000
    171     -13.3505      1.00000
    172     -13.3371      1.00000
    173     -13.3345      1.00000
    174     -13.3217      1.00000
    175     -13.3048      1.00000
    176     -13.3007      1.00000
    177     -11.5685      1.00000
    178     -11.4563      1.00000
    179     -11.3793      1.00000
    180     -11.3417      1.00000
    181     -10.9568      1.00000
    182     -10.9410      1.00000
    183     -10.8281      1.00000
    184     -10.8168      1.00000
    185     -10.8094      1.00000
    186     -10.7712      1.00000
    187     -10.7133      1.00000
    188     -10.6984      1.00000
    189     -10.6568      1.00000
    190     -10.5912      1.00000
    191     -10.5496      1.00000
    192     -10.4920      1.00000
    193     -10.1665      1.00000
    194     -10.1227      1.00000
    195     -10.0952      1.00000
    196     -10.0566      1.00000
    197     -10.0334      1.00000
    198      -9.9949      1.00000
    199      -9.9505      1.00000
    200      -9.9073      1.00000
    201      -9.8362      1.00000
    202      -9.8137      1.00000
    203      -9.7731      1.00000
    204      -9.7674      1.00000
    205      -9.2570      1.00000
    206      -9.0577      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.321  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.321  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.052  -0.147  -0.770  -0.059   0.135  -0.033   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.052   2.580  -0.011  -0.059  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.004
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.770  -0.059   0.135   0.792   0.065  -0.122   0.038   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.059  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.033  -0.071   0.043   0.038   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.004   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.025   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.705   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.286
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.723   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.010   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    155.8492: real time    156.7344
    FORNL :  cpu time      0.7065: real time      0.7099
    STRESS:  cpu time      2.0952: real time      2.1047
    FORCOR:  cpu time      0.2129: real time      0.2139
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.03800-13342.79486-14525.37753   331.55808  -222.48966   895.57998
  Hartree  8697.40307  9744.47200  8671.85285   208.00236  -169.90254   711.10969
  E(xc)   -3261.09871 -3257.02368 -3259.96118    -0.99741    -0.05611     0.28586
  Local  -10022.75377-12221.72958 -9966.28877  -534.82466   396.99473 -1603.03773
  n-local  -530.33490  -581.88805  -550.28353    13.05014     0.02491    -3.29813
  augment   651.96128   657.59490   653.55257    -3.81929     0.21717    -0.83758
  Kinetic 19621.64327 19629.99287 19621.10795   -10.55738     7.46293    -1.52712
  Fock    -3082.96038 -3078.52768 -3082.26271     0.35209    -1.31567     0.93939
  -------------------------------------------------------------------------------------
  Total     -48.95776   -52.68370   -40.43997     2.76393    10.93577    -0.78564
  in kB     -25.88106   -27.85075   -21.37821     1.46113     5.78109    -0.41532
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.883E+01 0.305E+02   -.389E+01 0.915E+01 -.299E+02   0.282E+00 -.228E+00 -.429E+00
   0.196E+01 -.592E+01 0.206E+02   -.231E+01 0.567E+01 -.201E+02   0.261E+00 0.188E+00 -.372E+00
   0.134E+01 0.692E+01 0.276E+02   -.129E+01 -.770E+01 -.272E+02   -.342E-01 0.577E+00 -.278E+00
   -.415E+01 -.115E+02 0.314E+02   0.368E+01 0.111E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.708E+01 0.318E+02   -.441E+01 0.686E+01 -.312E+02   0.207E+00 0.166E+00 -.455E+00
   0.571E+01 0.430E+01 0.232E+02   -.600E+01 -.424E+01 -.227E+02   0.220E+00 -.360E-01 -.388E+00
   0.665E+00 -.613E+01 0.290E+02   -.116E+01 0.573E+01 -.285E+02   0.361E+00 0.287E+00 -.392E+00
   0.195E+02 -.176E+02 0.268E+02   -.193E+02 0.168E+02 -.263E+02   -.112E+00 0.585E+00 -.348E+00
   0.215E+00 0.169E+01 -.185E+02   0.256E-01 -.138E+01 0.182E+02   -.178E+00 -.234E+00 0.255E+00
   -.109E+01 0.900E+01 -.272E+02   0.136E+01 -.869E+01 0.268E+02   -.193E+00 -.233E+00 0.335E+00
   -.275E+01 0.652E+01 -.287E+02   0.305E+01 -.648E+01 0.280E+02   -.220E+00 -.348E-01 0.509E+00
   -.370E+01 0.447E+01 -.258E+02   0.402E+01 -.422E+01 0.252E+02   -.234E+00 -.182E+00 0.410E+00
   -.661E+01 0.281E+01 -.223E+02   0.699E+01 -.245E+01 0.219E+02   -.278E+00 -.262E+00 0.347E+00
   -.147E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.269E+00
   -.425E+01 0.725E+01 -.265E+02   0.459E+01 -.700E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.267E+01 -.131E+02 -.334E+02   0.307E+01 0.127E+02 0.327E+02   -.293E+00 0.231E+00 0.516E+00
   -.135E+02 -.494E+01 -.565E+01   0.127E+02 0.458E+01 0.480E+01   0.872E+00 0.392E+00 0.887E+00
   -.111E+02 -.797E+01 -.706E+01   0.104E+02 0.727E+01 0.621E+01   0.775E+00 0.753E+00 0.879E+00
   -.123E+02 -.714E+01 -.604E+01   0.115E+02 0.640E+01 0.526E+01   0.799E+00 0.798E+00 0.809E+00
   -.113E+02 -.737E+01 -.453E+01   0.108E+02 0.675E+01 0.385E+01   0.545E+00 0.672E+00 0.701E+00
   -.118E+02 -.570E+01 -.618E+01   0.118E+02 0.614E+01 0.591E+01   0.378E-01 -.436E+00 0.280E+00
   -.123E+02 -.619E+01 -.521E+01   0.115E+02 0.556E+01 0.441E+01   0.790E+00 0.691E+00 0.827E+00
   -.112E+02 -.679E+01 -.579E+01   0.105E+02 0.615E+01 0.509E+01   0.806E+00 0.697E+00 0.727E+00
   0.128E+02 0.821E+01 0.653E+01   -.120E+02 -.755E+01 -.572E+01   -.793E+00 -.721E+00 -.846E+00
   0.127E+02 0.550E+01 0.556E+01   -.119E+02 -.488E+01 -.479E+01   -.803E+00 -.674E+00 -.798E+00
   0.146E+02 0.729E+01 0.903E+01   -.141E+02 -.659E+01 -.868E+01   -.556E+00 -.768E+00 -.360E+00
   0.130E+02 0.868E+01 0.577E+01   -.123E+02 -.800E+01 -.490E+01   -.779E+00 -.741E+00 -.910E+00
   0.115E+02 0.698E+01 0.507E+01   -.107E+02 -.629E+01 -.432E+01   -.849E+00 -.748E+00 -.773E+00
   0.970E+01 0.247E+01 0.284E+01   -.892E+01 -.185E+01 -.201E+01   -.814E+00 -.678E+00 -.859E+00
   0.116E+02 0.687E+01 0.722E+01   -.108E+02 -.620E+01 -.639E+01   -.888E+00 -.723E+00 -.855E+00
   0.123E+02 0.119E+02 0.144E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.800E-01
   -.189E+02 -.126E+02 -.173E+02   0.211E+02 0.130E+02 0.168E+02   -.214E+01 -.420E+00 0.485E+00
   -.156E+02 -.168E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.557E+00 0.638E+00
   -.226E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.117E+02   -.236E+01 0.139E+00 0.719E+00
   -.192E+02 -.592E+01 -.225E+02   0.211E+02 0.591E+01 0.220E+02   -.186E+01 0.394E-02 0.448E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.488E+00 0.702E+00
   -.192E+02 -.142E+02 -.168E+02   0.214E+02 0.146E+02 0.164E+02   -.219E+01 -.380E+00 0.431E+00
   -.168E+02 -.119E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.261E+00 0.402E+00
   -.185E+02 -.104E+02 -.194E+02   0.208E+02 0.105E+02 0.188E+02   -.228E+01 -.146E+00 0.608E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.839E-02 -.597E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.177E+02   0.166E+01 0.106E+00 -.472E+00
   0.194E+02 0.129E+02 0.187E+02   -.216E+02 -.134E+02 -.181E+02   0.214E+01 0.436E+00 -.586E+00
   0.186E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.390E+00 -.435E+00
   0.324E-01 0.989E+01 0.190E+02   -.168E+01 -.103E+02 -.183E+02   0.163E+01 0.427E+00 -.741E+00
   0.185E+02 0.119E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.201E+00 -.929E+00
   0.178E+02 0.100E+02 0.176E+02   -.198E+02 -.103E+02 -.169E+02   0.202E+01 0.312E+00 -.617E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.566E+00 -.650E+00
   -.698E+01 0.577E+01 -.234E+02   0.949E+01 -.536E+01 0.205E+02   -.248E+01 -.403E+00 0.286E+01
   0.570E+01 0.532E+01 -.385E+02   -.364E+01 -.541E+01 0.367E+02   -.205E+01 0.851E-01 0.179E+01
   -.961E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.229E+01 -.932E-01 0.262E+01
   -.927E+01 0.848E+01 -.270E+02   0.115E+02 -.852E+01 0.243E+02   -.223E+01 0.338E-01 0.261E+01
   -.963E+01 0.663E+01 -.249E+02   0.113E+02 -.650E+01 0.230E+02   -.167E+01 -.130E+00 0.190E+01
   -.126E+02 0.770E+01 -.285E+02   0.148E+02 -.744E+01 0.256E+02   -.211E+01 -.242E+00 0.290E+01
   -.652E+01 0.103E+02 -.255E+02   0.890E+01 -.102E+02 0.228E+02   -.235E+01 -.110E+00 0.268E+01
   -.746E+01 0.933E+01 -.253E+02   0.983E+01 -.920E+01 0.227E+02   -.233E+01 -.132E+00 0.258E+01
   0.127E+02 -.139E+02 0.260E+02   -.151E+02 0.138E+02 -.234E+02   0.242E+01 0.477E-01 -.260E+01
   0.909E+01 -.910E+01 0.235E+02   -.114E+02 0.908E+01 -.210E+02   0.231E+01 0.272E-01 -.248E+01
   0.968E+01 -.378E+01 0.254E+02   -.122E+02 0.304E+01 -.224E+02   0.247E+01 0.734E+00 -.301E+01
   0.603E+01 -.926E+01 0.269E+02   -.844E+01 0.891E+01 -.246E+02   0.238E+01 0.350E+00 -.224E+01
   0.212E+01 -.164E+02 0.248E+02   -.442E+01 0.163E+02 -.223E+02   0.227E+01 0.601E-01 -.253E+01
   0.695E+01 -.871E+01 0.233E+02   -.933E+01 0.875E+01 -.205E+02   0.235E+01 -.377E-01 -.273E+01
   0.657E+01 -.649E+01 0.247E+02   -.855E+01 0.626E+01 -.224E+02   0.196E+01 0.226E+00 -.232E+01
   0.784E+01 -.105E+02 0.281E+02   -.101E+02 0.968E+01 -.247E+02   0.223E+01 0.821E+00 -.335E+01
   0.176E+01 -.245E+02 0.550E+01   -.505E+01 0.230E+02 -.544E+01   0.323E+01 0.149E+01 -.717E-01
   0.243E+00 -.101E+02 -.157E+02   -.372E+01 0.813E+01 0.180E+02   0.342E+01 0.192E+01 -.223E+01
   0.108E+01 -.138E+02 -.112E+02   -.428E+01 0.119E+02 0.130E+02   0.315E+01 0.185E+01 -.178E+01
   0.109E+01 -.180E+02 -.128E+02   -.445E+01 0.160E+02 0.148E+02   0.331E+01 0.199E+01 -.193E+01
   0.351E+00 -.184E+02 -.115E+02   -.357E+01 0.164E+02 0.135E+02   0.317E+01 0.202E+01 -.198E+01
   0.154E+00 -.155E+02 -.149E+02   -.311E+01 0.137E+02 0.164E+02   0.291E+01 0.172E+01 -.146E+01
   0.224E+00 -.150E+02 -.112E+02   -.363E+01 0.131E+02 0.133E+02   0.335E+01 0.189E+01 -.203E+01
   0.139E+01 -.176E+02 -.121E+02   -.453E+01 0.158E+02 0.140E+02   0.309E+01 0.185E+01 -.189E+01
   0.112E+01 0.149E+02 0.139E+02   0.202E+01 -.130E+02 -.158E+02   -.309E+01 -.187E+01 0.183E+01
   -.120E+01 0.161E+02 0.112E+02   0.443E+01 -.141E+02 -.131E+02   -.318E+01 -.200E+01 0.190E+01
   0.138E+02 0.279E+02 0.209E+02   -.124E+02 -.267E+02 -.237E+02   -.142E+01 -.120E+01 0.268E+01
   -.795E+00 0.156E+02 0.129E+02   0.412E+01 -.138E+02 -.150E+02   -.327E+01 -.174E+01 0.203E+01
   -.306E+01 0.143E+02 0.132E+02   0.640E+01 -.123E+02 -.152E+02   -.328E+01 -.193E+01 0.198E+01
   -.167E+01 0.154E+02 0.753E+01   0.494E+01 -.135E+02 -.949E+01   -.322E+01 -.190E+01 0.192E+01
   -.481E+01 0.200E+02 0.154E+02   0.804E+01 -.180E+02 -.173E+02   -.318E+01 -.204E+01 0.187E+01
   0.577E+00 0.193E+02 0.128E+02   0.940E+00 -.179E+02 -.145E+02   -.150E+01 -.146E+01 0.171E+01
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 -----------------------------------------------------------------------------------------------
   0.955E-01 -.198E+01 0.144E+01   0.444E-12 0.398E-12 0.114E-12   0.376E+00 0.123E+01 -.104E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60263      2.73160      4.97200         0.002096      0.008531     -0.006644
      1.60763     -1.00104     11.88607        -0.001950     -0.001370      0.001993
      1.86406     10.10967      4.95487         0.007771     -0.002861      0.000644
     -0.23070      6.48172     11.87433        -0.007941     -0.004010      0.000549
     10.92803      2.64910      4.99023         0.001318     -0.000002      0.000823
      8.95268     -0.95868     11.84878         0.002551      0.006556     -0.003878
      9.09580     10.12587      4.99170        -0.006133     -0.003475      0.001587
      7.21275      6.45913     11.84272         0.010093     -0.003869      0.001872
     -0.06813      1.22568      1.92337        -0.002582     -0.003532      0.004439
     -2.03740     -2.43344      8.79693         0.000527      0.000631      0.000037
     -1.86907      8.70405      1.87791         0.000387     -0.001799      0.001534
     -3.84660      5.08520      8.77531         0.001885     -0.000245     -0.002832
      7.27442      1.22776      1.92058         0.001960      0.000145      0.001436
      5.29657     -2.40696      8.82214         0.000889      0.000521      0.002624
      5.47029      8.73338      1.89057         0.000697     -0.000410     -0.001222
      3.48405      5.01695      8.76861         0.001688     -0.007719      0.003371
      1.85026     -5.25461     12.34501        -0.002646     -0.000149      0.002601
      2.03423      5.95063      5.47034        -0.000120      0.000386     -0.000438
      0.05596      2.29421     12.33805         0.000375      0.000057     -0.000642
     11.18748     -1.59381      5.45715         0.000564      0.000912     -0.001243
      9.20378     -5.19800     12.34797        -0.000285      0.001390     -0.000039
      9.36326      5.93607      5.46120         0.000641      0.000920     -0.000139
      7.38000      2.28293     12.34158        -0.000127      0.000608     -0.000984
     -0.29700      5.44999      1.41623         0.000333     -0.001315     -0.001368
     -2.27874      1.81200      8.29944         0.000839     -0.000408      0.000237
     -2.12779     12.95613      1.38598        -0.002159     -0.002288     -0.002127
     -4.09194      9.30159      8.30050        -0.000625     -0.000737      0.000505
      7.02105      5.44425      1.42778         0.000164      0.000149      0.000620
      5.04412      1.78307      8.30083         0.002457     -0.001809     -0.002206
      5.22435     12.96473      1.41849        -0.001806      0.000089      0.000021
      3.24041      9.36307      8.26832         0.000932      0.004259      0.001728
      3.82949      5.39934      1.17327        -0.002552     -0.002299      0.003309
      1.84247      1.76354      8.06108         0.002665      0.000165     -0.001627
      2.02878     12.89932      1.17098        -0.002683     -0.000514      0.000919
      0.03160      9.28823      8.04234         0.001077      0.000292      0.003709
     11.16000      5.39722      1.16892         0.001248      0.001007     -0.000552
      9.18656      1.74862      8.06186         0.001310      0.002833     -0.000903
      9.34393     12.91613      1.16150        -0.000579      0.000398     -0.002566
      7.36818      9.24470      8.05971         0.000063      0.000062     -0.000285
     -0.28740     -1.50745      5.71764         0.000623      0.000516     -0.000612
     -2.26888     -5.17061     12.56676        -0.000196     -0.001691      0.001700
     -2.09403      5.99134      5.70345        -0.003489      0.002442      0.000860
     -4.07467      2.33618     12.58276        -0.000735     -0.000427      0.000945
      7.11660     -1.53011      5.71537         0.001204      0.001273      0.000222
      5.03027     -5.17035     12.60404        -0.002150      0.000964      0.002124
      5.22881      5.98493      5.71246        -0.000671     -0.001731      0.000799
      3.24875      2.34048     12.58065         0.000696      0.001641     -0.003605
      3.76966      2.42778      1.05927        -0.002417      0.004136     -0.004032
      1.74516     -1.22423      8.02991        -0.000556     -0.001172     -0.000253
      1.97519      9.92457      1.07284        -0.002403     -0.001642      0.001553
     -0.01635      6.29920      7.95650        -0.003600     -0.001559     -0.003858
     11.09630      2.40149      1.08239         0.000312     -0.001029     -0.000207
      9.17201     -1.22972      7.96647         0.003200      0.009269      0.001952
      9.30236      9.92723      1.07357        -0.000270      0.000993     -0.002606
      7.31481      6.26844      7.95563         0.000689     -0.000397     -0.000200
     -0.23086      1.47038      5.80875        -0.002096      0.000731      0.002790
     -2.22308     -2.18975     12.67823         0.001895     -0.004388     -0.002242
     -2.04817      8.96988      5.80605         0.002569      0.000944     -0.001553
     -4.02388      5.31314     12.67694        -0.001083     -0.001826     -0.001050
      7.09164      1.45130      5.81451         0.002236      0.000270     -0.000914
      5.09893     -2.19288     12.69113        -0.000449      0.001288      0.000371
      5.29466      8.96886      5.79834         0.004101     -0.000181     -0.002240
      3.29050      5.31755     12.68163        -0.000069      0.001059      0.003103
      3.61877     -0.19705      2.67263        -0.003238     -0.001899     -0.001169
      1.63060     -3.85315      9.63816        -0.001660      0.000076      0.004901
      1.83287      7.31767      2.74321         0.001207     -0.002340     -0.000973
     -0.15081      3.69207      9.62308         0.000510     -0.001384     -0.001589
     10.95630     -0.20587      2.74560        -0.001180      0.003341     -0.000189
      8.98420     -3.84012      9.60557         0.001970      0.001509     -0.000185
      9.15728      7.31542      2.74288        -0.005376     -0.000062     -0.001053
      7.17444      3.65751      9.62436        -0.001182      0.000055     -0.001876
     -0.09188      4.07532      4.13612        -0.000871      0.001800     -0.000567
     -2.07506      0.42251     11.01247         0.001092     -0.001216     -0.000352
     -1.95463     11.56679      4.10578         0.001006      0.000726     -0.003188
     -3.87963      7.92395     11.01231         0.000106     -0.001037      0.000565
      7.22743      4.06281      4.14465         0.001329      0.000497      0.000379
      5.24729      0.41397     11.02022         0.001555     -0.000229     -0.001945
      5.48045     11.57348      4.12514        -0.004371      0.001957      0.000570
      3.40051      7.93280     11.02992        -0.001186      0.001017      0.001919
     -1.79936     -1.97689      5.84047        -0.000524     -0.001375     -0.001682
     -3.79790     -5.62001     12.70013        -0.001348      0.000016     -0.000348
     -3.61906      5.54784      5.84136         0.001920      0.003003     -0.000829
     -5.60174      1.89598     12.71897         0.000081     -0.000601     -0.001107
      5.59932     -2.02112      5.87567         0.000593      0.003752      0.004035
      3.51615     -5.63681     12.73599        -0.000554     -0.000366      0.002548
      3.70007      5.54742      5.85330        -0.000070     -0.000679     -0.001320
      1.72303      1.90018     12.71880         0.000499      0.000889     -0.000420
      5.35573      5.83861      1.03821        -0.000726     -0.003122      0.001952
      3.37608      2.17802      7.92408         0.000255     -0.002362     -0.000835
      3.55208     13.34695      1.04597        -0.001533      0.000229      0.001288
      1.56769      9.71084      7.91463         0.000025      0.003927      0.005781
     12.68568      5.84093      1.03281         0.000325      0.001498     -0.001470
     10.70613      2.20769      7.91200         0.001604      0.001195     -0.001062
     10.86739     13.36600      1.00825        -0.001456     -0.000291     -0.003230
      8.89145      9.69131      7.92513         0.000620     -0.000086      0.000180
      3.88501      1.36509      2.28926        -0.005162     -0.002794      0.004381
      1.83423     -2.26319      9.26540        -0.003169     -0.000345      0.000877
      2.10090      8.88225      2.31212         0.001665     -0.000125     -0.000464
      0.10280      5.26402      9.20395         0.000498     -0.001236     -0.000888
     11.22371      1.36213      2.31942        -0.000441     -0.000164     -0.000167
      9.28523     -2.28186      9.20174         0.003721      0.002013      0.002159
      9.41969      8.88242      2.31214        -0.001067      0.000808     -0.001782
      7.44076      5.22153      9.19132         0.000164      0.000521     -0.000705
     -0.34846      2.50851      4.56604        -0.002217      0.002579      0.001383
     -2.34035     -1.14379     11.44194         0.001996     -0.002403      0.000363
     -2.18665     10.01757      4.56126         0.002594      0.002163      0.001631
     -4.15966      6.36300     11.44612        -0.000147     -0.002353     -0.001142
      6.96620      2.49614      4.57730         0.001244     -0.000197     -0.000868
      4.97368     -1.14984     11.45294        -0.000382      0.000500     -0.000106
      5.18756     10.01409      4.55976        -0.000558     -0.001568      0.000603
      3.17753      6.37514     11.43750        -0.003022      0.002093     -0.002261
      5.03258      2.33032      0.11075        -0.003905     -0.002228      0.004233
      3.05154     -1.34322      7.11653        -0.001216     -0.007337      0.000700
      3.23448      9.86145      0.11081         0.000437      0.000480     -0.002022
      1.25189      6.22365      7.00366         0.000922      0.001846      0.000904
     12.34589      2.28677      0.09973        -0.002023      0.000375      0.000231
     10.41987     -1.32612      6.99573         0.002441      0.002645     -0.001173
     10.56439      9.84549      0.11558        -0.000366      0.001427     -0.000378
      8.57000      6.20030      6.98949         0.000043      0.000581     -0.000071
     -1.48871      1.54660      6.76977         0.002302     -0.001271     -0.000155
     -3.48450     -2.12144     13.63953        -0.002223     -0.003720     -0.000225
     -3.30472      9.05056      6.76666         0.001225      0.002704      0.002438
     -5.28921      5.38387     13.63272        -0.001213     -0.002171     -0.001825
      5.82193      1.50968      6.76566         0.002246     -0.003240     -0.001504
      3.84577     -2.12374     13.65876         0.000821      0.001800     -0.000153
      4.02642      9.06423      6.75320        -0.001559      0.000797      0.002254
      2.02903      5.41388     13.63365        -0.001287     -0.000641     -0.001047
      4.85368     -1.08549      2.12056        -0.003243     -0.001323      0.000435
      2.87725     -4.67466      8.97543        -0.001244     -0.001383      0.002455
      3.05910      6.44370      2.12258         0.002052     -0.001790      0.002803
      1.08751      2.83850      8.98878         0.002164     -0.001694      0.000650
     12.18330     -1.07363      2.11506         0.000589      0.000477     -0.000830
     10.19328     -4.74662      9.00846        -0.001704      0.002213     -0.000932
     10.38411      6.43913      2.11775        -0.000278      0.000121     -0.000333
      8.40545      2.78252      9.01426         0.003037      0.001658     -0.001297
     -1.32251      4.94472      4.75594         0.001070      0.002851     -0.002640
     -3.30749      1.28724     11.63619        -0.000993     -0.003294      0.001375
     -3.09668     12.49125      4.77107         0.002036      0.002621     -0.000492
     -5.10213      8.81223     11.62731        -0.000426     -0.002994      0.003392
      5.99414      4.92992      4.76867        -0.000656     -0.000057      0.000094
      4.02191      1.29611     11.63279         0.000953      0.002108     -0.003892
      4.27848     12.47440      4.75576        -0.001827     -0.003012      0.000453
      2.20636      8.81290     11.65313        -0.002472      0.000093      0.002975
      3.68596     -0.20785      4.29754        -0.004516     -0.002553      0.001170
      1.73334     -3.92542     11.23029        -0.003121      0.000162     -0.001918
      1.91917      7.27945      4.34302        -0.001513      0.001213      0.000737
     -0.06094      3.63293     11.22075         0.000565     -0.000183     -0.000592
     11.04417     -0.25916      4.34197         0.001146     -0.000275     -0.001411
      9.03393     -3.90756     11.20745         0.000579      0.000807     -0.000515
      9.24567      7.27069      4.34101         0.001039      0.001217     -0.000049
      7.25131      3.61905     11.22375         0.000118     -0.000249     -0.000972
     -0.17422      4.11549      2.53674         0.002682     -0.001363      0.001211
     -2.15720      0.47401      9.41454         0.000607     -0.001461      0.000379
     -2.02515     11.62868      2.51757        -0.004804     -0.002038     -0.001673
     -3.95988      7.96527      9.41493        -0.001455     -0.000382      0.000231
      7.13657      4.10748      2.54643         0.000889      0.000097      0.000260
      5.16651      0.45041      9.42073         0.002432     -0.001606     -0.001499
      5.37877     11.62600      2.52901        -0.000863      0.000769      0.000075
      3.40114      8.03837      9.43191         0.001748      0.005914      0.002430
      3.66866      3.88881      1.75889        -0.001409     -0.001500      0.003406
      1.65419      0.26363      8.66790         0.001545     -0.002894     -0.001975
      1.85928     11.39731      1.76261        -0.001257     -0.000715     -0.000352
     -0.13155      7.78113      8.62794         0.001627      0.001442      0.000990
     11.01642      3.88049      1.74379         0.002342      0.001649      0.000460
      9.06159      0.23822      8.65241         0.002372     -0.000868     -0.001275
      9.19764     11.40763      1.74445        -0.001846      0.000774     -0.002129
      7.20185      7.73895      8.64805        -0.000560      0.000720     -0.000746
     -0.12197     -0.00558      5.12675         0.001662     -0.002409      0.000260
     -2.12027     -3.66182     11.98526         0.002590     -0.001528      0.001273
     -1.93275      7.50304      5.11974         0.002099      0.005179      0.001419
     -3.90808      3.84340     11.99534         0.000723     -0.002078     -0.000835
      7.20841     -0.02179      5.12513         0.004248     -0.000104     -0.000666
      5.20085     -3.67153     12.00934         0.000096      0.000134      0.000495
      5.38836      7.49287      5.12586         0.000486      0.000947      0.001079
      3.40236      3.85279     11.99229        -0.001815      0.001825     -0.003383
      1.31274      4.54418      4.73214        -0.000454      0.000872     -0.001438
     -0.66934      0.88815     11.60534        -0.000109     -0.000553      0.000459
     -0.49533     11.99665      4.67552         0.002812     -0.000686     -0.006035
     -2.47076      8.37387     11.61120        -0.000685     -0.001049      0.000272
      8.63591      4.52917      4.72938         0.000137      0.000622      0.000429
      6.65728      0.87427     11.60763        -0.000042      0.000512     -0.000646
      6.89240     12.02131      4.71673        -0.001511      0.001045      0.001291
      4.83858      8.41253     11.59510        -0.001366      0.000742      0.001447
      2.20925     -0.67735      2.12407        -0.003468     -0.003354     -0.000137
      0.23372     -4.33219      9.03931        -0.001565      0.000191      0.003400
      0.42429      6.85508      2.15478         0.001026     -0.001075     -0.002280
     -1.55411      3.21946      9.03228         0.001583     -0.000432     -0.000750
      9.54761     -0.66301      2.15209        -0.000002     -0.000488     -0.001507
      7.56852     -4.27907      9.01039        -0.000001      0.004929     -0.002516
      7.74719      6.85085      2.15953         0.003778      0.002988      0.001857
      5.76858      3.19218      9.02938         0.001382     -0.001273     -0.002673
      1.17153      1.77039      6.57697         0.000808      0.000937      0.000979
     -0.82486     -1.88846     13.45275        -0.002605     -0.003619      0.001701
     -0.64680      9.31181      6.55935         0.001245      0.003664      0.004231
     -2.63018      5.63205     13.45440        -0.001338     -0.001345      0.000336
      8.48622      1.75745      6.58998         0.000838      0.001003      0.000695
      6.50489     -1.88994     13.44959         0.000450      0.000725     -0.000110
      6.68502      9.27224      6.58157        -0.000330      0.000710     -0.000561
      4.68610      5.64925     13.44157        -0.002206      0.000765     -0.001373
      2.37198      2.11276      0.29273        -0.003997     -0.002710      0.002376
      0.38999     -1.53456      7.19746        -0.000964     -0.001193      0.000449
      0.57528      9.61620      0.30545         0.000041     -0.001714      0.000855
     -1.40750      5.97754      7.18092         0.004189      0.000351      0.001200
      9.69748      2.09473      0.31445        -0.000926      0.002706      0.001521
      7.77737     -1.54014      7.19672         0.002937      0.001241     -0.000634
      7.90339      9.62639      0.30000         0.000819      0.000607     -0.004588
      5.91130      5.96253      7.19165         0.000085     -0.001077     -0.000280
      3.85316     -1.58145      5.49217         0.000488     -0.001843      0.000064
 -----------------------------------------------------------------------------------
    total drift:                               -0.023465     -0.058531     -0.046318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19403024 eV

  energy  without entropy=    -2095.16582076  energy(sigma->0) =    -2095.17992550

 d Force = 0.4289347E-04[ 0.320E-04, 0.538E-04]  d Energy = 0.4295220E-04-0.587E-07
 d Force = 0.6237775E-02[ 0.620E-02, 0.627E-02]  d Ewald  = 0.6237624E-02 0.150E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9400: real time      2.9523


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.132E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3152
 eigenvalue spectrum of G is  6.5634  0.1910  0.1910


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0257
    FEWALD:  cpu time      0.0129: real time      0.0129
    ORTHCH:  cpu time      0.7428: real time      0.7467
    POTLOK:  cpu time      2.9366: real time      2.9501
    EDDIAG:  cpu time     82.8272: real time     83.2524
    CHARGE:  cpu time      0.2590: real time      0.2602
 writing wavefunctions
     LOOP+:  cpu time   1422.4020: real time   1440.2978


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      4.5273: real time      4.5515
    SETDIJ:  cpu time      3.1735: real time      3.1897
    TRIAL :  cpu time     87.3932: real time     87.9216
    CORREC:  cpu time     86.3648: real time     86.8653
    CHARGE:  cpu time      0.2641: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    181.7377: real time    182.8084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6860369E-03  (-0.5977725E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859187 magnetization       3.5726683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.74713335
  -exchange      EXHF   =      4799.99126171
  -V(xc)+E(xc)   XCENC  =      1967.01507600
  PAW double counting   =    318909.91074298  -318032.40052479
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21185049
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19334356 eV

  energy without entropy =    -2095.16513409  energy(sigma->0) =    -2095.17923883
  exchange ACFDT corr.  =        -0.62493790  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      4.5487: real time      4.5702
    SETDIJ:  cpu time      3.2309: real time      3.2477
    TRIAL :  cpu time     87.9495: real time     88.4689
    CORREC:  cpu time     86.4485: real time     86.8968
    CHARGE:  cpu time      0.2596: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    182.4392: real time    183.4582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5995864E-03  (-0.1183203E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859067 magnetization       3.5726784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.78774752
  -exchange      EXHF   =      4799.99202272
  -V(xc)+E(xc)   XCENC  =      1967.01550135
  PAW double counting   =    318910.94163006  -318033.43110214
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.17333200
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19394315 eV

  energy without entropy =    -2095.16573367  energy(sigma->0) =    -2095.17983841
  exchange ACFDT corr.  =        -0.62497471  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2482: real time      0.2495
    SETDIJ:  cpu time      2.6986: real time      2.7097
    TRIAL :  cpu time     85.4917: real time     85.9633
    CORREC:  cpu time     86.3411: real time     86.7958
    CHARGE:  cpu time      0.2556: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.0424: real time    175.9842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183370E-03  (-0.1970522E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859227 magnetization       3.5726745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.77694498
  -exchange      EXHF   =      4799.99137632
  -V(xc)+E(xc)   XCENC  =      1967.01513887
  PAW double counting   =    318911.03974806  -318033.52941317
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18305098
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19406149 eV

  energy without entropy =    -2095.16585201  energy(sigma->0) =    -2095.17995675
  exchange ACFDT corr.  =        -0.62497791  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2452: real time      0.2468
    SETDIJ:  cpu time      2.6888: real time      2.7011
    TRIAL :  cpu time     85.2795: real time     85.7395
    CORREC:  cpu time     86.4340: real time     86.8970
    CHARGE:  cpu time      0.2586: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    174.9073: real time    175.8478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968046E-04  (-0.4332933E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859276 magnetization       3.5726753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.77505404
  -exchange      EXHF   =      4799.99167237
  -V(xc)+E(xc)   XCENC  =      1967.01523790
  PAW double counting   =    318911.02797869  -318033.51746536
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18553511
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19408117 eV

  energy without entropy =    -2095.16587169  energy(sigma->0) =    -2095.17997643
  exchange ACFDT corr.  =        -0.62497978  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2432: real time      0.2445
    SETDIJ:  cpu time      2.6906: real time      2.7014
    TRIAL :  cpu time     85.2516: real time     85.7029
    CORREC:  cpu time     86.5205: real time     86.9697
    CHARGE:  cpu time      0.2590: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    174.9658: real time    175.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4322545E-05  (-0.1169406E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859306 magnetization       3.5726766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.77740387
  -exchange      EXHF   =      4799.99190964
  -V(xc)+E(xc)   XCENC  =      1967.01533642
  PAW double counting   =    318911.04179701  -318033.53126244
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18354662
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19408549 eV

  energy without entropy =    -2095.16587601  energy(sigma->0) =    -2095.17998075
  exchange ACFDT corr.  =        -0.62498590  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2455
    SETDIJ:  cpu time      2.6952: real time      2.7062
    TRIAL :  cpu time     85.2066: real time     85.6649
    CORREC:  cpu time     86.4877: real time     86.9372
    CHARGE:  cpu time      0.2617: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    174.9072: real time    175.8304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160578E-05  (-0.3936747E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859303 magnetization       3.5726769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.77760614
  -exchange      EXHF   =      4799.99192284
  -V(xc)+E(xc)   XCENC  =      1967.01533679
  PAW double counting   =    318911.06704899  -318033.55655578
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18331772
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19408665 eV

  energy without entropy =    -2095.16587717  energy(sigma->0) =    -2095.17998191
  exchange ACFDT corr.  =        -0.62499083  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2455
    SETDIJ:  cpu time      2.6962: real time      2.7074
    TRIAL :  cpu time     85.3655: real time     85.8146
    CORREC:  cpu time     86.6353: real time     87.0900
    EDDIAG:  cpu time     82.8846: real time     83.3235
    CHARGE:  cpu time      0.2829: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time    258.1210: real time    259.4794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3891992E-06  (-0.1556716E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859288 magnetization       3.5726771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.50042523
  -Hartree energ DENC   =    -27113.77706121
  -exchange      EXHF   =      4799.99190123
  -V(xc)+E(xc)   XCENC  =      1967.01531587
  PAW double counting   =    318911.07411669  -318033.56362411
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18380976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19408704 eV

  energy without entropy =    -2095.16587756  energy(sigma->0) =    -2095.17998230
  exchange ACFDT corr.  =        -0.62499440  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9734


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.0989       3  -5.2821       4  -5.1663       5  -5.1304
       6  -5.1740       7  -5.1359       8  -5.2680       9  -5.2532      10  -5.1522
      11  -5.1703      12  -5.0969      13  -5.1923      14  -5.2067      15  -5.1164
      16  -5.2711      17 -70.7258      18 -70.7508      19 -70.6999      20 -70.7307
      21 -71.1974      22 -70.6963      23 -70.7080      24 -70.7332      25 -70.6931
      26 -70.8876      27 -70.7348      28 -70.7031      29 -70.7408      30 -70.7827
      31 -71.0749      32 -81.9824      33 -82.0306      34 -82.0865      35 -82.0958
      36 -82.0045      37 -81.9675      38 -82.0272      39 -82.0203      40 -82.0956
      41 -82.0780      42 -81.9733      43 -81.9530      44 -82.0670      45 -82.1516
      46 -81.9927      47 -81.9824      48 -82.0567      49 -82.1334      50 -81.9682
      51 -81.9911      52 -82.1381      53 -81.9937      54 -81.9559      55 -81.9630
      56 -81.9809      57 -81.9796      58 -82.0865      59 -82.0177      60 -82.0013
      61 -81.9871      62 -82.0462      63 -82.1242      64 -82.0183      65 -81.6573
      66 -81.6301      67 -81.6220      68 -81.6589      69 -81.8187      70 -81.6091
      71 -81.6231      72 -81.6286      73 -81.5806      74 -82.0557      75 -81.6586
      76 -81.6194      77 -81.6254      78 -81.6657      79 -82.2758      80 -63.4559
      81 -63.6213      82 -63.3795      83 -63.3932      84 -63.8152      85 -63.5161
      86 -63.4367      87 -63.3834      88 -63.3968      89 -63.4492      90 -63.4800
      91 -63.5995      92 -63.4216      93 -63.3808      94 -63.4966      95 -63.4276
      96 -64.5082      97 -64.3291      98 -64.2414      99 -64.2366     100 -64.3109
     101 -64.3610     102 -64.2162     103 -64.2352     104 -64.2424     105 -64.2111
     106 -64.5569     107 -64.2756     108 -64.2426     109 -64.2482     110 -64.2961
     111 -64.6564     112 -63.3812     113 -63.8619     114 -63.2995     115 -63.3431
     116 -63.7154     117 -63.3464     118 -63.2935     119 -63.2978     120 -63.3069
     121 -63.3308     122 -63.3744     123 -63.4170     124 -63.3498     125 -63.3084
     126 -63.4859     127 -63.4048     128 -64.3887     129 -64.1987     130 -64.1223
     131 -64.1490     132 -64.1594     133 -64.2380     134 -64.1229     135 -64.1095
     136 -64.1116     137 -64.0852     138 -64.4287     139 -64.1869     140 -64.1306
     141 -64.1176     142 -64.2085     143 -64.5622     144 -64.2931     145 -63.1017
     146 -63.1177     147 -63.0826     148 -63.1144     149 -63.4451     150 -63.0640
     151 -63.0964     152 -63.1036     153 -63.0489     154 -63.4009     155 -63.1065
     156 -63.0794     157 -63.1020     158 -63.1296     159 -64.0909     160 -64.1851
     161 -64.2617     162 -64.1779     163 -64.1753     164 -64.2206     165 -64.1468
     166 -64.1367     167 -64.1534     168 -64.2002     169 -64.1696     170 -64.1644
     171 -64.1314     172 -64.2166     173 -64.2179     174 -64.1587     175 -64.2004
     176 -63.1005     177 -63.0393     178 -64.3548     179 -63.1255     180 -63.0622
     181 -63.0779     182 -63.1192     183 -64.5838     184 -63.3960     185 -63.1053
     186 -63.0893     187 -63.0598     188 -63.1174     189 -63.3462     190 -63.0525
     191 -63.1014     192 -64.2403     193 -64.2138     194 -64.3053     195 -64.2949
     196 -64.2203     197 -64.2145     198 -64.2642     199 -64.3064     200 -64.3004
     201 -64.3759     202 -64.1945     203 -64.2018     204 -64.3703     205 -64.2798
     206 -64.1933     207 -64.2099     208 -42.6980



 E-fermi :  -1.2414     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2232978668

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8136      1.00000
      2     -23.7505      1.00000
      3     -23.7176      1.00000
      4     -23.6965      1.00000
      5     -23.5923      1.00000
      6     -23.5834      1.00000
      7     -23.5558      1.00000
      8     -23.5509      1.00000
      9     -23.4643      1.00000
     10     -23.3741      1.00000
     11     -23.3372      1.00000
     12     -23.2873      1.00000
     13     -23.2709      1.00000
     14     -23.2543      1.00000
     15     -23.2468      1.00000
     16     -23.2257      1.00000
     17     -23.0489      1.00000
     18     -23.0281      1.00000
     19     -23.0116      1.00000
     20     -22.9971      1.00000
     21     -22.9891      1.00000
     22     -22.9839      1.00000
     23     -22.9622      1.00000
     24     -22.9583      1.00000
     25     -22.9518      1.00000
     26     -22.9460      1.00000
     27     -22.9309      1.00000
     28     -22.9268      1.00000
     29     -22.7008      1.00000
     30     -22.6196      1.00000
     31     -22.5771      1.00000
     32     -22.5493      1.00000
     33     -22.4482      1.00000
     34     -22.3985      1.00000
     35     -22.3674      1.00000
     36     -22.3445      1.00000
     37     -22.3394      1.00000
     38     -22.3364      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2981      1.00000
     42     -22.2895      1.00000
     43     -22.2754      1.00000
     44     -22.2614      1.00000
     45     -22.1367      1.00000
     46     -21.9727      1.00000
     47     -21.9369      1.00000
     48     -21.9064      1.00000
     49     -21.8612      1.00000
     50     -21.8562      1.00000
     51     -21.8526      1.00000
     52     -21.8282      1.00000
     53     -21.8205      1.00000
     54     -21.8181      1.00000
     55     -21.8156      1.00000
     56     -21.8135      1.00000
     57     -21.8060      1.00000
     58     -21.8007      1.00000
     59     -21.7976      1.00000
     60     -21.7909      1.00000
     61     -21.7857      1.00000
     62     -21.7790      1.00000
     63     -21.7605      1.00000
     64     -21.7537      1.00000
     65     -21.7497      1.00000
     66     -21.7438      1.00000
     67     -21.7383      1.00000
     68     -21.5972      1.00000
     69     -21.5798      1.00000
     70     -21.5157      1.00000
     71     -21.4932      1.00000
     72     -21.4786      1.00000
     73     -21.4466      1.00000
     74     -21.4338      1.00000
     75     -21.4122      1.00000
     76     -21.4000      1.00000
     77     -21.3828      1.00000
     78     -21.3716      1.00000
     79     -21.3642      1.00000
     80     -21.3558      1.00000
     81     -21.3244      1.00000
     82     -21.3160      1.00000
     83     -21.2889      1.00000
     84     -21.2859      1.00000
     85     -21.2778      1.00000
     86     -21.2650      1.00000
     87     -21.2327      1.00000
     88     -21.1530      1.00000
     89     -21.1433      1.00000
     90     -21.0876      1.00000
     91     -21.0802      1.00000
     92     -21.0703      1.00000
     93     -21.0478      1.00000
     94     -21.0465      1.00000
     95     -21.0288      1.00000
     96     -21.0111      1.00000
     97     -21.0007      1.00000
     98     -20.9868      1.00000
     99     -20.9820      1.00000
    100     -20.9747      1.00000
    101     -20.9705      1.00000
    102     -20.9615      1.00000
    103     -20.9542      1.00000
    104     -20.9528      1.00000
    105     -20.9316      1.00000
    106     -20.9162      1.00000
    107     -20.9144      1.00000
    108     -20.9055      1.00000
    109     -20.8961      1.00000
    110     -20.8860      1.00000
    111     -20.8800      1.00000
    112     -20.8757      1.00000
    113     -20.8725      1.00000
    114     -20.8709      1.00000
    115     -20.8350      1.00000
    116     -20.8229      1.00000
    117     -20.7331      1.00000
    118     -20.7267      1.00000
    119     -20.6967      1.00000
    120     -20.6866      1.00000
    121     -20.6561      1.00000
    122     -20.6503      1.00000
    123     -20.5449      1.00000
    124     -20.5413      1.00000
    125     -20.5219      1.00000
    126     -20.5156      1.00000
    127     -20.4841      1.00000
    128     -20.4766      1.00000
    129     -13.5593      1.00000
    130     -13.5529      1.00000
    131     -13.5476      1.00000
    132     -13.5415      1.00000
    133     -13.5324      1.00000
    134     -13.5299      1.00000
    135     -13.5230      1.00000
    136     -13.5154      1.00000
    137     -13.5125      1.00000
    138     -13.4997      1.00000
    139     -13.4981      1.00000
    140     -13.4893      1.00000
    141     -13.4853      1.00000
    142     -13.4817      1.00000
    143     -13.4762      1.00000
    144     -13.4745      1.00000
    145     -13.4612      1.00000
    146     -13.4570      1.00000
    147     -13.4544      1.00000
    148     -13.4537      1.00000
    149     -13.4482      1.00000
    150     -13.4475      1.00000
    151     -13.4346      1.00000
    152     -13.4292      1.00000
    153     -13.4248      1.00000
    154     -13.4236      1.00000
    155     -13.4181      1.00000
    156     -13.4153      1.00000
    157     -13.4084      1.00000
    158     -13.4072      1.00000
    159     -13.3960      1.00000
    160     -13.3936      1.00000
    161     -13.3901      1.00000
    162     -13.3853      1.00000
    163     -13.3850      1.00000
    164     -13.3802      1.00000
    165     -13.3764      1.00000
    166     -13.3736      1.00000
    167     -13.3722      1.00000
    168     -13.3701      1.00000
    169     -13.3554      1.00000
    170     -13.3536      1.00000
    171     -13.3508      1.00000
    172     -13.3368      1.00000
    173     -13.3347      1.00000
    174     -13.3220      1.00000
    175     -13.3049      1.00000
    176     -13.3010      1.00000
    177     -11.5751      1.00000
    178     -11.4687      1.00000
    179     -11.3958      1.00000
    180     -11.3696      1.00000
    181     -10.9634      1.00000
    182     -10.9543      1.00000
    183     -10.8620      1.00000
    184     -10.8369      1.00000
    185     -10.8208      1.00000
    186     -10.8027      1.00000
    187     -10.7506      1.00000
    188     -10.7169      1.00000
    189     -10.6785      1.00000
    190     -10.6042      1.00000
    191     -10.5696      1.00000
    192     -10.5218      1.00000
    193     -10.2138      1.00000
    194     -10.1583      1.00000
    195     -10.1244      1.00000
    196     -10.0999      1.00000
    197     -10.0405      1.00000
    198     -10.0013      1.00000
    199      -9.9660      1.00000
    200      -9.9626      1.00000
    201      -9.9318      1.00000
    202      -9.8331      1.00000
    203      -9.8043      1.00000
    204      -9.7731      1.00000
    205      -9.5412      1.00000
    206      -9.4750      1.00000
    207      -9.3110      1.00000
    208      -9.2646      1.00000
    209      -9.0639      1.00000
    210      -9.0362      1.00000
    211      -9.0205      1.00000
    212      -8.9316      1.00000
    213      -8.8904      1.00000
    214      -8.8439      1.00000
    215      -8.8358      1.00000
    216      -8.8078      1.00000
    217      -8.8059      1.00000
    218      -8.7818      1.00000
    219      -8.7593      1.00000
    220      -8.7439      1.00000
    221      -8.6402      1.00000
    222      -8.5753      1.00000
    223      -8.4730      1.00000
    224      -8.4029      1.00000
    225      -8.3553      1.00000
    226      -8.1984      1.00000
    227      -8.1867      1.00000
    228      -8.1422      1.00000
    229      -8.0590      1.00000
    230      -8.0353      1.00000
    231      -7.9925      1.00000
    232      -7.9828      1.00000
    233      -7.9719      1.00000
    234      -7.9469      1.00000
    235      -7.9122      1.00000
    236      -7.9008      1.00000
    237      -7.8895      1.00000
    238      -7.8620      1.00000
    239      -7.8394      1.00000
    240      -7.8211      1.00000
    241      -7.8049      1.00000
    242      -7.7853      1.00000
    243      -7.7729      1.00000
    244      -7.7170      1.00000
    245      -7.7127      1.00000
    246      -7.6908      1.00000
    247      -7.6653      1.00000
    248      -7.6382      1.00000
    249      -7.5907      1.00000
    250      -7.5539      1.00000
    251      -7.5380      1.00000
    252      -7.5260      1.00000
    253      -7.5149      1.00000
    254      -7.4698      1.00000
    255      -7.4475      1.00000
    256      -7.4030      1.00000
    257      -7.3974      1.00000
    258      -7.3917      1.00000
    259      -7.3427      1.00000
    260      -7.3318      1.00000
    261      -7.2828      1.00000
    262      -7.1974      1.00000
    263      -6.8870      1.00000
    264      -6.8550      1.00000
    265      -6.8339      1.00000
    266      -6.8001      1.00000
    267      -6.7750      1.00000
    268      -6.7695      1.00000
    269      -6.7437      1.00000
    270      -6.7364      1.00000
    271      -6.7015      1.00000
    272      -6.6940      1.00000
    273      -6.6776      1.00000
    274      -6.6550      1.00000
    275      -6.6406      1.00000
    276      -6.5982      1.00000
    277      -6.5945      1.00000
    278      -6.5684      1.00000
    279      -6.5505      1.00000
    280      -6.5442      1.00000
    281      -6.5147      1.00000
    282      -6.4841      1.00000
    283      -6.4645      1.00000
    284      -6.4297      1.00000
    285      -6.4104      1.00000
    286      -6.3992      1.00000
    287      -6.3870      1.00000
    288      -6.3704      1.00000
    289      -6.3597      1.00000
    290      -6.3143      1.00000
    291      -6.2891      1.00000
    292      -6.2830      1.00000
    293      -6.2480      1.00000
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    768      12.3347      0.00000
 Fermi energy:        -1.2414184422

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7794      1.00000
      2     -23.7470      1.00000
      3     -23.7190      1.00000
      4     -23.6911      1.00000
      5     -23.5861      1.00000
      6     -23.5817      1.00000
      7     -23.5557      1.00000
      8     -23.5467      1.00000
      9     -23.4129      1.00000
     10     -23.3823      1.00000
     11     -23.3421      1.00000
     12     -23.2844      1.00000
     13     -23.2642      1.00000
     14     -23.2502      1.00000
     15     -23.2430      1.00000
     16     -23.2218      1.00000
     17     -23.0400      1.00000
     18     -23.0210      1.00000
     19     -23.0046      1.00000
     20     -22.9992      1.00000
     21     -22.9917      1.00000
     22     -22.9795      1.00000
     23     -22.9606      1.00000
     24     -22.9535      1.00000
     25     -22.9491      1.00000
     26     -22.9424      1.00000
     27     -22.9277      1.00000
     28     -22.9219      1.00000
     29     -22.6365      1.00000
     30     -22.6144      1.00000
     31     -22.5777      1.00000
     32     -22.5440      1.00000
     33     -22.4310      1.00000
     34     -22.3822      1.00000
     35     -22.3592      1.00000
     36     -22.3417      1.00000
     37     -22.3329      1.00000
     38     -22.3323      1.00000
     39     -22.3112      1.00000
     40     -22.3085      1.00000
     41     -22.3000      1.00000
     42     -22.2875      1.00000
     43     -22.2749      1.00000
     44     -22.2528      1.00000
     45     -21.9640      1.00000
     46     -21.9440      1.00000
     47     -21.9126      1.00000
     48     -21.8623      1.00000
     49     -21.8606      1.00000
     50     -21.8484      1.00000
     51     -21.8366      1.00000
     52     -21.8206      1.00000
     53     -21.8189      1.00000
     54     -21.8176      1.00000
     55     -21.8133      1.00000
     56     -21.8068      1.00000
     57     -21.8002      1.00000
     58     -21.7977      1.00000
     59     -21.7906      1.00000
     60     -21.7857      1.00000
     61     -21.7785      1.00000
     62     -21.7581      1.00000
     63     -21.7497      1.00000
     64     -21.7437      1.00000
     65     -21.7385      1.00000
     66     -21.7333      1.00000
     67     -21.6059      1.00000
     68     -21.5727      1.00000
     69     -21.5365      1.00000
     70     -21.4882      1.00000
     71     -21.4673      1.00000
     72     -21.4449      1.00000
     73     -21.4236      1.00000
     74     -21.4134      1.00000
     75     -21.3811      1.00000
     76     -21.3709      1.00000
     77     -21.3651      1.00000
     78     -21.3240      1.00000
     79     -21.3228      1.00000
     80     -21.2888      1.00000
     81     -21.2851      1.00000
     82     -21.2742      1.00000
     83     -21.2455      1.00000
     84     -21.2217      1.00000
     85     -21.1633      1.00000
     86     -21.1604      1.00000
     87     -21.1403      1.00000
     88     -21.1211      1.00000
     89     -21.0968      1.00000
     90     -21.0776      1.00000
     91     -21.0673      1.00000
     92     -21.0626      1.00000
     93     -21.0452      1.00000
     94     -21.0421      1.00000
     95     -21.0099      1.00000
     96     -21.0010      1.00000
     97     -20.9959      1.00000
     98     -20.9818      1.00000
     99     -20.9747      1.00000
    100     -20.9723      1.00000
    101     -20.9702      1.00000
    102     -20.9607      1.00000
    103     -20.9533      1.00000
    104     -20.9441      1.00000
    105     -20.9161      1.00000
    106     -20.9159      1.00000
    107     -20.9140      1.00000
    108     -20.8976      1.00000
    109     -20.8935      1.00000
    110     -20.8842      1.00000
    111     -20.8791      1.00000
    112     -20.8725      1.00000
    113     -20.8708      1.00000
    114     -20.8348      1.00000
    115     -20.8282      1.00000
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    711      11.4065      0.00000
    712      11.4176      0.00000
    713      11.4295      0.00000
    714      11.4302      0.00000
    715      11.4743      0.00000
    716      11.4878      0.00000
    717      11.5116      0.00000
    718      11.5214      0.00000
    719      11.5326      0.00000
    720      11.5407      0.00000
    721      11.5538      0.00000
    722      11.6017      0.00000
    723      11.6075      0.00000
    724      11.6355      0.00000
    725      11.6523      0.00000
    726      11.6582      0.00000
    727      11.6789      0.00000
    728      11.6944      0.00000
    729      11.7549      0.00000
    730      11.7574      0.00000
    731      11.8076      0.00000
    732      11.8200      0.00000
    733      11.8444      0.00000
    734      11.8562      0.00000
    735      11.8599      0.00000
    736      11.8617      0.00000
    737      11.8711      0.00000
    738      11.8776      0.00000
    739      11.9179      0.00000
    740      11.9320      0.00000
    741      11.9421      0.00000
    742      11.9573      0.00000
    743      11.9662      0.00000
    744      11.9729      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0217      0.00000
    748      12.0271      0.00000
    749      12.0373      0.00000
    750      12.0427      0.00000
    751      12.0628      0.00000
    752      12.0833      0.00000
    753      12.0936      0.00000
    754      12.0979      0.00000
    755      12.1294      0.00000
    756      12.1395      0.00000
    757      12.1570      0.00000
    758      12.1630      0.00000
    759      12.1732      0.00000
    760      12.2088      0.00000
    761      12.2208      0.00000
    762      12.2242      0.00000
    763      12.2351      0.00000
    764      12.2400      0.00000
    765      12.2648      0.00000
    766      12.2739      0.00000
    767      12.2985      0.00000
    768      12.3488      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.053  -0.147  -0.771  -0.059   0.135  -0.034   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.053   2.580  -0.011  -0.059  -0.604   0.007  -0.071   0.001  -0.005   0.022  -0.015   0.001  -0.004
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.771  -0.059   0.135   0.792   0.065  -0.122   0.038   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.059  -0.604   0.007   0.065   0.639  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.034  -0.071   0.043   0.038   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.004   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.705   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.304
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.723   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.009   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    170.5244: real time    171.5750
    FORNL :  cpu time      0.7281: real time      0.7325
    STRESS:  cpu time      2.0984: real time      2.1088
    FORCOR:  cpu time      0.2133: real time      0.2144
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14519.95212-13342.82124-14525.38882   331.62801  -222.34479   895.68264
  Hartree  8697.39707  9744.47601  8671.90391   208.00027  -169.85122   711.13567
  E(xc)   -3261.09973 -3257.02405 -3259.96155    -0.99771    -0.05650     0.28560
  Local  -10022.82273-12221.71140 -9966.33618  -534.88328   396.80581 -1603.15629
  n-local  -530.33335  -581.87950  -550.30204    13.05067     0.05028    -3.29933
  augment   651.96045   657.59462   653.55284    -3.81971     0.21690    -0.83808
  Kinetic 19621.63955 19629.99954 19621.11900   -10.56362     7.45914    -1.53247
  Fock    -3082.96048 -3078.52820 -3082.26196     0.35119    -1.31711     0.94006
  -------------------------------------------------------------------------------------
  Total     -48.95096   -52.67384   -40.45442     2.76582    10.96250    -0.78219
  in kB     -25.87747   -27.84554   -21.38586     1.46212     5.79522    -0.41350
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.351E+01 -.879E+01 0.305E+02   -.389E+01 0.911E+01 -.299E+02   0.283E+00 -.228E+00 -.428E+00
   0.194E+01 -.593E+01 0.206E+02   -.230E+01 0.568E+01 -.201E+02   0.261E+00 0.188E+00 -.372E+00
   0.137E+01 0.690E+01 0.276E+02   -.132E+01 -.769E+01 -.272E+02   -.341E-01 0.578E+00 -.278E+00
   -.417E+01 -.115E+02 0.314E+02   0.370E+01 0.111E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.709E+01 0.318E+02   -.441E+01 0.687E+01 -.312E+02   0.206E+00 0.167E+00 -.455E+00
   0.572E+01 0.432E+01 0.232E+02   -.602E+01 -.427E+01 -.227E+02   0.220E+00 -.361E-01 -.387E+00
   0.638E+00 -.614E+01 0.291E+02   -.114E+01 0.574E+01 -.285E+02   0.361E+00 0.287E+00 -.392E+00
   0.195E+02 -.176E+02 0.268E+02   -.194E+02 0.168E+02 -.263E+02   -.111E+00 0.585E+00 -.348E+00
   0.217E+00 0.168E+01 -.185E+02   0.230E-01 -.137E+01 0.182E+02   -.179E+00 -.234E+00 0.255E+00
   -.109E+01 0.901E+01 -.272E+02   0.136E+01 -.869E+01 0.268E+02   -.193E+00 -.233E+00 0.335E+00
   -.274E+01 0.652E+01 -.287E+02   0.304E+01 -.647E+01 0.280E+02   -.220E+00 -.346E-01 0.509E+00
   -.370E+01 0.446E+01 -.258E+02   0.402E+01 -.421E+01 0.252E+02   -.234E+00 -.182E+00 0.410E+00
   -.659E+01 0.281E+01 -.223E+02   0.697E+01 -.246E+01 0.219E+02   -.278E+00 -.261E+00 0.347E+00
   -.147E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.270E+00
   -.425E+01 0.725E+01 -.265E+02   0.459E+01 -.699E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.266E+01 -.131E+02 -.333E+02   0.306E+01 0.128E+02 0.327E+02   -.293E+00 0.231E+00 0.515E+00
   -.135E+02 -.494E+01 -.565E+01   0.127E+02 0.459E+01 0.480E+01   0.873E+00 0.393E+00 0.886E+00
   -.111E+02 -.797E+01 -.706E+01   0.104E+02 0.728E+01 0.622E+01   0.776E+00 0.753E+00 0.878E+00
   -.123E+02 -.713E+01 -.604E+01   0.115E+02 0.640E+01 0.526E+01   0.799E+00 0.798E+00 0.809E+00
   -.113E+02 -.737E+01 -.452E+01   0.108E+02 0.675E+01 0.384E+01   0.545E+00 0.672E+00 0.700E+00
   -.118E+02 -.570E+01 -.618E+01   0.118E+02 0.614E+01 0.590E+01   0.362E-01 -.436E+00 0.282E+00
   -.123E+02 -.619E+01 -.521E+01   0.115E+02 0.556E+01 0.441E+01   0.790E+00 0.691E+00 0.827E+00
   -.112E+02 -.679E+01 -.580E+01   0.105E+02 0.615E+01 0.509E+01   0.806E+00 0.697E+00 0.727E+00
   0.128E+02 0.822E+01 0.653E+01   -.120E+02 -.756E+01 -.572E+01   -.794E+00 -.722E+00 -.845E+00
   0.127E+02 0.550E+01 0.555E+01   -.119E+02 -.488E+01 -.478E+01   -.803E+00 -.675E+00 -.798E+00
   0.146E+02 0.730E+01 0.903E+01   -.141E+02 -.659E+01 -.868E+01   -.555E+00 -.769E+00 -.361E+00
   0.130E+02 0.868E+01 0.577E+01   -.123E+02 -.801E+01 -.490E+01   -.779E+00 -.740E+00 -.909E+00
   0.115E+02 0.697E+01 0.507E+01   -.107E+02 -.628E+01 -.432E+01   -.851E+00 -.744E+00 -.773E+00
   0.970E+01 0.247E+01 0.284E+01   -.893E+01 -.185E+01 -.202E+01   -.815E+00 -.678E+00 -.859E+00
   0.116E+02 0.687E+01 0.722E+01   -.108E+02 -.620E+01 -.640E+01   -.888E+00 -.723E+00 -.855E+00
   0.123E+02 0.119E+02 0.145E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.782E-01
   -.189E+02 -.126E+02 -.173E+02   0.211E+02 0.130E+02 0.168E+02   -.214E+01 -.420E+00 0.482E+00
   -.156E+02 -.168E+02 -.212E+02   0.177E+02 0.174E+02 0.206E+02   -.210E+01 -.565E+00 0.643E+00
   -.227E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.117E+02   -.237E+01 0.139E+00 0.718E+00
   -.192E+02 -.591E+01 -.225E+02   0.211E+02 0.591E+01 0.220E+02   -.186E+01 0.493E-02 0.447E+00
   -.185E+02 -.102E+02 -.185E+02   0.207E+02 0.107E+02 0.178E+02   -.212E+01 -.488E+00 0.702E+00
   -.192E+02 -.142E+02 -.168E+02   0.214E+02 0.146E+02 0.164E+02   -.219E+01 -.385E+00 0.433E+00
   -.168E+02 -.119E+02 -.154E+02   0.189E+02 0.122E+02 0.150E+02   -.207E+01 -.261E+00 0.402E+00
   -.185E+02 -.104E+02 -.194E+02   0.208E+02 0.105E+02 0.188E+02   -.228E+01 -.146E+00 0.609E+00
   0.281E+02 0.115E+02 0.180E+02   -.309E+02 -.115E+02 -.174E+02   0.280E+01 0.759E-02 -.596E+00
   0.213E+02 0.118E+02 0.182E+02   -.230E+02 -.119E+02 -.178E+02   0.166E+01 0.107E+00 -.473E+00
   0.194E+02 0.129E+02 0.187E+02   -.216E+02 -.133E+02 -.181E+02   0.215E+01 0.436E+00 -.585E+00
   0.186E+02 0.122E+02 0.177E+02   -.207E+02 -.126E+02 -.173E+02   0.202E+01 0.388E+00 -.435E+00
   0.385E-01 0.989E+01 0.191E+02   -.169E+01 -.103E+02 -.183E+02   0.163E+01 0.426E+00 -.742E+00
   0.185E+02 0.119E+02 0.181E+02   -.212E+02 -.116E+02 -.172E+02   0.262E+01 -.200E+00 -.929E+00
   0.178E+02 0.100E+02 0.175E+02   -.198E+02 -.103E+02 -.169E+02   0.202E+01 0.317E+00 -.622E+00
   0.181E+02 0.108E+02 0.168E+02   -.204E+02 -.113E+02 -.162E+02   0.219E+01 0.566E+00 -.651E+00
   -.698E+01 0.579E+01 -.234E+02   0.949E+01 -.537E+01 0.205E+02   -.248E+01 -.415E+00 0.288E+01
   0.570E+01 0.532E+01 -.385E+02   -.364E+01 -.541E+01 0.367E+02   -.205E+01 0.827E-01 0.179E+01
   -.962E+01 0.123E+02 -.227E+02   0.119E+02 -.122E+02 0.200E+02   -.228E+01 -.903E-01 0.262E+01
   -.928E+01 0.847E+01 -.270E+02   0.115E+02 -.851E+01 0.243E+02   -.223E+01 0.358E-01 0.261E+01
   -.962E+01 0.663E+01 -.249E+02   0.113E+02 -.650E+01 0.230E+02   -.168E+01 -.126E+00 0.191E+01
   -.126E+02 0.772E+01 -.285E+02   0.148E+02 -.747E+01 0.256E+02   -.210E+01 -.257E+00 0.290E+01
   -.651E+01 0.103E+02 -.256E+02   0.890E+01 -.102E+02 0.228E+02   -.235E+01 -.111E+00 0.268E+01
   -.746E+01 0.933E+01 -.253E+02   0.982E+01 -.920E+01 0.227E+02   -.233E+01 -.131E+00 0.258E+01
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   0.721E+02 0.461E+02 -.750E+02   -.857E+02 -.531E+02 0.886E+02   0.110E+02 0.563E+01 -.110E+02
   0.621E+02 0.456E+02 -.807E+02   -.764E+02 -.522E+02 0.948E+02   0.116E+02 0.530E+01 -.114E+02
   0.731E+02 0.477E+02 -.745E+02   -.869E+02 -.541E+02 0.879E+02   0.112E+02 0.518E+01 -.109E+02
   0.744E+02 0.453E+02 -.774E+02   -.883E+02 -.519E+02 0.910E+02   0.112E+02 0.533E+01 -.110E+02
   -.309E+02 -.203E+02 -.155E+02   0.312E+02 0.196E+02 0.162E+02   -.107E+00 0.680E+00 -.325E+00
 -----------------------------------------------------------------------------------------------
   0.746E-01 -.199E+01 0.142E+01   0.320E-13 -.629E-12 0.284E-13   0.388E+00 0.122E+01 -.993E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60269      2.73183      4.97182         0.002089      0.007820     -0.006613
      1.60758     -1.00107     11.88612        -0.001822     -0.001184      0.001680
      1.86427     10.10959      4.95489         0.007467     -0.002522      0.000836
     -0.23091      6.48162     11.87435        -0.007584     -0.003806      0.000242
     10.92807      2.64910      4.99025         0.001422      0.000104      0.000528
      8.95275     -0.95851     11.84867         0.002566      0.006188     -0.003697
      9.09564     10.12577      4.99174        -0.005853     -0.003235      0.001369
      7.21302      6.45903     11.84277         0.009710     -0.003366      0.001633
     -0.06820      1.22559      1.92349        -0.002560     -0.003389      0.004200
     -2.03739     -2.43342      8.79693         0.000643      0.000609     -0.000250
     -1.86906      8.70400      1.87795         0.000190     -0.001666      0.001500
     -3.84655      5.08519      8.77524         0.001942     -0.000066     -0.002757
      7.27448      1.22776      1.92062         0.001779      0.000089      0.001310
      5.29660     -2.40695      8.82221         0.000770      0.000458      0.002301
      5.47031      8.73337      1.89054         0.000652     -0.000037     -0.001343
      3.48409      5.01674      8.76870         0.001379     -0.006973      0.003305
      1.85019     -5.25462     12.34509        -0.001895      0.000662     -0.000152
      2.03423      5.95064      5.47034        -0.000399      0.000554     -0.000415
      0.05597      2.29420     12.33803         0.000690      0.000512     -0.000633
     11.18750     -1.59379      5.45712         0.000767      0.000544     -0.001201
      9.20377     -5.19796     12.34797        -0.001464      0.000660      0.001884
      9.36327      5.93610      5.46119         0.000613      0.001499     -0.000496
      7.38000      2.28295     12.34156        -0.000095      0.000607     -0.000546
     -0.29699      5.44995      1.41619        -0.000160     -0.001694     -0.001373
     -2.27871      1.81198      8.29945         0.000949     -0.000531     -0.000003
     -2.12785     12.95607      1.38592        -0.002234     -0.002248     -0.001930
     -4.09195      9.30158      8.30051        -0.000029      0.000485      0.000550
      7.02106      5.44426      1.42779        -0.002378      0.001509      0.000039
      5.04418      1.78302      8.30076         0.001970     -0.002234     -0.002440
      5.22430     12.96474      1.41848        -0.001467     -0.000086     -0.000377
      3.24043      9.36319      8.26836         0.000843      0.002663      0.001198
      3.82947      5.39927      1.17336        -0.002978     -0.001950      0.001624
      1.84253      1.76354      8.06103        -0.000880     -0.006709      0.001990
      2.02873     12.89931      1.17100        -0.003429     -0.000507      0.000932
      0.03164      9.28824      8.04246        -0.000324      0.001984      0.002418
     11.16003      5.39724      1.16890         0.000829      0.001271     -0.000634
      9.18660      1.74867      8.06184         0.003066      0.000775      0.000052
      9.34390     12.91614      1.16143        -0.000728      0.000561     -0.001555
      7.36818      9.24471      8.05971        -0.000103      0.000661     -0.000558
     -0.28741     -1.50746      5.71765         0.001285     -0.000096     -0.001099
     -2.26889     -5.17066     12.56681        -0.001312     -0.001590      0.001342
     -2.09403      5.99143      5.70343        -0.001560      0.002474      0.000861
     -4.07468      2.33617     12.58280        -0.000527     -0.002249      0.000001
      7.11664     -1.53008      5.71539         0.000686      0.000991      0.000914
      5.03021     -5.17032     12.60411        -0.001112      0.001017      0.001168
      5.22876      5.98488      5.71250         0.005337      0.002723     -0.003086
      3.24876      2.34053     12.58055         0.000710      0.001373     -0.004210
      3.76956      2.42784      1.05922        -0.001443     -0.008625      0.010598
      1.74514     -1.22427      8.02991        -0.000200     -0.002845     -0.001060
      1.97516      9.92454      1.07285         0.001904      0.001223     -0.000787
     -0.01635      6.29920      7.95648        -0.001307     -0.000525     -0.002121
     11.09630      2.40148      1.08239        -0.000459      0.003893      0.000573
      9.17208     -1.22959      7.96649         0.004394     -0.004088     -0.001741
      9.30233      9.92726      1.07351         0.000304      0.000893     -0.001572
      7.31482      6.26844      7.95562         0.000576      0.000256     -0.000608
     -0.23087      1.47040      5.80880         0.001594     -0.000478     -0.000863
     -2.22307     -2.18983     12.67820        -0.002129     -0.000707      0.002494
     -2.04810      8.96993      5.80605        -0.000746      0.003896      0.003225
     -4.02390      5.31308     12.67691         0.005482     -0.001707      0.001421
      7.09171      1.45130      5.81448         0.002132     -0.000145     -0.001005
      5.09892     -2.19285     12.69113         0.000797      0.000983     -0.000131
      5.29466      8.96885      5.79836         0.003554      0.000121     -0.001985
      3.29049      5.31756     12.68166        -0.002194      0.002746     -0.003026
      3.61867     -0.19712      2.67263        -0.002047     -0.001400      0.001341
      1.63056     -3.85314      9.63817        -0.000098      0.001029      0.006945
      1.83289      7.31762      2.74320        -0.004756      0.004136      0.002834
     -0.15078      3.69204      9.62305         0.001206     -0.001157     -0.000859
     10.95627     -0.20583      2.74558         0.001446     -0.001815     -0.000619
      8.98423     -3.84008      9.60557         0.001279      0.003305     -0.000703
      9.15717      7.31541      2.74285         0.008213      0.001034      0.000950
      7.17443      3.65751      9.62431         0.000061     -0.000036     -0.001652
     -0.09190      4.07536      4.13610         0.001308     -0.001787      0.001477
     -2.07503      0.42248     11.01247         0.000393     -0.001352      0.000386
     -1.95461     11.56681      4.10569         0.000440      0.001480     -0.001579
     -3.87963      7.92392     11.01232        -0.000203     -0.001438      0.000453
      7.22745      4.06282      4.14465         0.001361      0.000530      0.000861
      5.24735      0.41396     11.02018        -0.004541      0.001601     -0.003376
      5.48036     11.57349      4.12514         0.002499     -0.002318      0.001958
      3.40048      7.93285     11.02997        -0.001913      0.001180      0.001982
     -1.79936     -1.97692      5.84042        -0.000558     -0.001306     -0.001743
     -3.79793     -5.62001     12.70012         0.000026     -0.000326      0.001149
     -3.61904      5.54792      5.84134         0.001665      0.003211     -0.000827
     -5.60175      1.89596     12.71894        -0.000017     -0.000305     -0.000999
      5.59933     -2.02102      5.87578         0.001488      0.004077      0.003777
      3.51613     -5.63681     12.73606        -0.002387      0.000011      0.002709
      3.70008      5.54741      5.85326        -0.002170      0.000549     -0.001287
      1.72305      1.90020     12.71879         0.000621      0.001009     -0.000789
      5.35570      5.83852      1.03827         0.000142     -0.003076      0.002008
      3.37612      2.17797      7.92405         0.002720     -0.000254     -0.001162
      3.55202     13.34695      1.04601        -0.001256      0.000459      0.001273
      1.56768      9.71095      7.91479         0.001485      0.004071      0.005734
     12.68569      5.84098      1.03278         0.001968      0.002119      0.000045
     10.70618      2.20772      7.91197         0.001161      0.001147     -0.001100
     10.86737     13.36599      1.00816        -0.003792      0.000371     -0.002982
      8.89145      9.69131      7.92512         0.000340     -0.000081      0.000221
      3.88488      1.36504      2.28937        -0.005370      0.000672      0.000470
      1.83414     -2.26321      9.26543        -0.002947      0.000267      0.000771
      2.10094      8.88224      2.31211         0.001553     -0.001580     -0.000097
      0.10281      5.26399      9.20392         0.000657     -0.000585     -0.001457
     11.22370      1.36213      2.31941        -0.000449      0.000542     -0.000299
      9.28533     -2.28180      9.20179         0.004002      0.001096      0.000962
      9.41966      8.88245      2.31209        -0.001453      0.000400     -0.002062
      7.44077      5.22154      9.19131         0.000049      0.000520     -0.000744
     -0.34852      2.50857      4.56609        -0.002120      0.002016      0.002152
     -2.34030     -1.14387     11.44194         0.002668     -0.000414      0.000878
     -2.18659     10.01763      4.56130         0.002532      0.002217      0.000877
     -4.15966      6.36294     11.44609        -0.000060     -0.001858     -0.001471
      6.96623      2.49614      4.57727         0.001424      0.000184     -0.001074
      4.97367     -1.14982     11.45294         0.000223     -0.000764      0.002466
      5.18755     10.01406      4.55977        -0.000675     -0.000846      0.000130
      3.17744      6.37518     11.43746        -0.001042      0.000105     -0.000587
      5.03249      2.33026      0.11086        -0.001770     -0.002057      0.001764
      3.05152     -1.34342      7.11655        -0.000718     -0.006097      0.001723
      3.23448      9.86147      0.11077        -0.001208      0.000631     -0.000676
      1.25191      6.22368      7.00367         0.000846      0.000289      0.001145
     12.34586      2.28679      0.09973         0.000882      0.000385     -0.002522
     10.41993     -1.32604      6.99569         0.001425      0.003253      0.000104
     10.56439      9.84553      0.11556         0.000058      0.001585     -0.001136
      8.57001      6.20031      6.98949        -0.000100      0.000662      0.000069
     -1.48867      1.54657      6.76979         0.001072     -0.001055      0.000860
     -3.48455     -2.12155     13.63951        -0.000861     -0.003892     -0.001724
     -3.30469      9.05063      6.76672         0.003082      0.002392      0.000565
     -5.28925      5.38382     13.63268        -0.001951     -0.000920     -0.002709
      5.82199      1.50960      6.76563         0.002251     -0.003006     -0.001649
      3.84579     -2.12369     13.65877         0.000186      0.002088      0.000433
      4.02642      9.06425      6.75323        -0.001406      0.000929      0.002208
      2.02898      5.41387     13.63363        -0.001513     -0.000564     -0.000517
      4.85359     -1.08553      2.12057        -0.002830     -0.001754      0.000070
      2.87721     -4.67469      8.97550        -0.001296     -0.000964      0.002929
      3.05915      6.44365      2.12265        -0.002322      0.000116      0.001613
      1.08756      2.83846      8.98880         0.002384     -0.001750      0.000320
     12.18331     -1.07361      2.11503        -0.000258      0.001255     -0.000968
     10.19327     -4.74658      9.00844         0.001437      0.000279      0.001138
     10.38411      6.43914      2.11773        -0.001495      0.001063      0.000118
      8.40552      2.78257      9.01423         0.002256      0.002204     -0.000934
     -1.32250      4.94481      4.75588         0.000132      0.004194     -0.001915
     -3.30752      1.28715     11.63623        -0.000228     -0.003403      0.001149
     -3.09663     12.49132      4.77105         0.002648      0.002008     -0.000978
     -5.10214      8.81215     11.62740        -0.000318     -0.003099      0.003232
      5.99414      4.92991      4.76867        -0.000714      0.000019      0.000144
      4.02193      1.29617     11.63269         0.001392      0.002042     -0.004291
      4.27842     12.47432      4.75578        -0.003205     -0.001893      0.000876
      2.20630      8.81289     11.65321        -0.002512      0.000546      0.003184
      3.68583     -0.20792      4.29755        -0.004544     -0.002525      0.000893
      1.73324     -3.92542     11.23030        -0.002861     -0.000471     -0.000494
      1.91913      7.27948      4.34303        -0.001387      0.001039      0.000057
     -0.06092      3.63292     11.22073         0.000533     -0.000134     -0.001374
     11.04419     -0.25917      4.34194        -0.000681      0.000986     -0.002223
      9.03394     -3.90754     11.20743         0.000634      0.000582     -0.000118
      9.24570      7.27072      4.34101         0.000688      0.001273     -0.001362
      7.25131      3.61904     11.22372        -0.000063     -0.000008     -0.001736
     -0.17418      4.11546      2.53676        -0.001991      0.000189     -0.002185
     -2.15718      0.47397      9.41452        -0.001569     -0.000256      0.005833
     -2.02528     11.62863      2.51752        -0.004618     -0.002101     -0.002877
     -3.95992      7.96526      9.41494        -0.001500     -0.000554      0.000568
      7.13659      4.10748      2.54644         0.001016      0.000612     -0.000338
      5.16658      0.45037      9.42069         0.001679     -0.002923     -0.001686
      5.37874     11.62601      2.52903        -0.001195      0.001090     -0.000943
      3.40119      8.03853      9.43197         0.001738      0.006015      0.002163
      3.66861      3.88877      1.75897        -0.001580     -0.001174      0.003662
      1.65424      0.26356      8.66785         0.000153     -0.000162     -0.001768
      1.85924     11.39730      1.76260        -0.001281     -0.001202     -0.000370
     -0.13151      7.78116      8.62796         0.001732     -0.000916      0.001245
     11.01648      3.88053      1.74381         0.002306     -0.000099     -0.000073
      9.06166      0.23823      8.65237         0.002311      0.003540     -0.000030
      9.19759     11.40765      1.74439        -0.001880      0.001021     -0.002614
      7.20183      7.73896      8.64803        -0.000617      0.000450     -0.000820
     -0.12194     -0.00561      5.12675         0.000136      0.002403      0.001339
     -2.12020     -3.66186     11.98529         0.001044     -0.003083      0.000625
     -1.93269      7.50316      5.11978         0.002375      0.002621      0.000586
     -3.90806      3.84335     11.99531         0.000808     -0.001619     -0.000977
      7.20852     -0.02178      5.12512         0.004461     -0.000053     -0.001251
      5.20085     -3.67152     12.00936        -0.000377      0.000554      0.000787
      5.38836      7.49288      5.12589        -0.000549     -0.000076     -0.000080
      3.40231      3.85285     11.99220        -0.001601      0.001519     -0.003346
      1.31273      4.54421      4.73210        -0.000224      0.001196     -0.001286
     -0.66933      0.88815     11.60536        -0.001564     -0.001516     -0.002072
     -0.49525     11.99664      4.67535         0.003103     -0.000456     -0.006413
     -2.47078      8.37385     11.61121        -0.000548     -0.000753      0.000583
      8.63593      4.52920      4.72940        -0.000059      0.000563      0.000194
      6.65728      0.87428     11.60761         0.000880      0.000693     -0.000546
      6.89236     12.02134      4.71677        -0.003759      0.000202      0.000029
      4.83854      8.41255     11.59515        -0.000595     -0.000738      0.001219
      2.20915     -0.67744      2.12407        -0.003591     -0.003486     -0.000403
      0.23367     -4.33219      9.03942        -0.002794     -0.000657      0.002479
      0.42431      6.85504      2.15472         0.001994     -0.001825     -0.000833
     -1.55408      3.21944      9.03226         0.001561     -0.000460     -0.000934
      9.54762     -0.66302      2.15205        -0.000633     -0.000283     -0.001823
      7.56854     -4.27893      9.01032         0.000638      0.005413     -0.002152
      7.74728      6.85092      2.15957        -0.007431     -0.004510     -0.002760
      5.76861      3.19214      9.02931         0.001446     -0.001004     -0.002807
      1.17154      1.77041      6.57699        -0.000011      0.001125     -0.000526
     -0.82492     -1.88855     13.45282        -0.001584     -0.003552      0.002696
     -0.64679      9.31191      6.55945         0.001655      0.003328      0.004139
     -2.63022      5.63202     13.45441        -0.001564     -0.001324      0.000110
      8.48624      1.75748      6.59000         0.001189      0.001236      0.000262
      6.50490     -1.88992     13.44959         0.000097      0.000853     -0.000584
      6.68502      9.27226      6.58156        -0.000155      0.000754     -0.000256
      4.68604      5.64927     13.44154        -0.001204      0.001117     -0.001373
      2.37188      2.11269      0.29280        -0.004280     -0.002161      0.001747
      0.38996     -1.53460      7.19747         0.000406     -0.001402      0.000260
      0.57527      9.61616      0.30546        -0.000326     -0.001605      0.000846
     -1.40743      5.97755      7.18093         0.000917      0.001574     -0.000704
      9.69745      2.09480      0.31449        -0.000886      0.002650      0.002019
      7.77746     -1.54010      7.19671         0.003509      0.001642     -0.000292
      7.90342      9.62641      0.29989         0.000206      0.000749     -0.005044
      5.91131      5.96250      7.19165         0.000138     -0.001164      0.000084
      3.85317     -1.58150      5.49217         0.000012     -0.002415      0.000161
 -----------------------------------------------------------------------------------
    total drift:                               -0.027572     -0.076905     -0.027161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19408704 eV

  energy  without entropy=    -2095.16587756  energy(sigma->0) =    -2095.17998230

 d Force = 0.5696009E-04[ 0.477E-04, 0.662E-04]  d Energy = 0.5680397E-04 0.156E-06
 d Force =-0.4821074E-01[-0.483E-01,-0.482E-01]  d Ewald  =-0.4821093E-01 0.191E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9423: real time      2.9547


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.143E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6954
 eigenvalue spectrum of G is  4.8127  0.2481  0.0255


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0203: real time      0.0759
    FEWALD:  cpu time      0.0161: real time      0.0161
    ORTHCH:  cpu time      0.7334: real time      0.7371
    POTLOK:  cpu time      2.9288: real time      2.9411
    EDDIAG:  cpu time     84.5091: real time     85.0339
    CHARGE:  cpu time      0.2540: real time      0.2555
 writing wavefunctions
     LOOP+:  cpu time   1729.2969: real time   1748.3007


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2416: real time      0.2430
    SETDIJ:  cpu time      2.6929: real time      2.7062
    TRIAL :  cpu time     85.3108: real time     85.7790
    CORREC:  cpu time     86.2256: real time     86.7079
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    174.7431: real time    175.7098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1850032E-02  (-0.1575520E-02)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859481 magnetization       3.5726888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.79686272
  -exchange      EXHF   =      4799.99272709
  -V(xc)+E(xc)   XCENC  =      1967.01568301
  PAW double counting   =    318911.69087063  -318034.18048271
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.21525924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19223662 eV

  energy without entropy =    -2095.16402714  energy(sigma->0) =    -2095.17813188
  exchange ACFDT corr.  =        -0.62507960  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2449
    SETDIJ:  cpu time      2.6892: real time      2.7013
    TRIAL :  cpu time     85.6897: real time     86.1600
    CORREC:  cpu time     86.2603: real time     86.7529
    CHARGE:  cpu time      0.2560: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    175.1504: real time    176.1308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1581499E-02  (-0.3010681E-03)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859297 magnetization       3.5726975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.83248891
  -exchange      EXHF   =      4799.99287710
  -V(xc)+E(xc)   XCENC  =      1967.01585724
  PAW double counting   =    318912.04469715  -318034.53428787
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18156015
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19381812 eV

  energy without entropy =    -2095.16560864  energy(sigma->0) =    -2095.17971338
  exchange ACFDT corr.  =        -0.62513360  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2425: real time      0.2438
    SETDIJ:  cpu time      2.6874: real time      2.6983
    TRIAL :  cpu time     85.5590: real time     86.0215
    CORREC:  cpu time     86.3414: real time     86.8016
    CHARGE:  cpu time      0.2560: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.0977: real time    176.0360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3010737E-03  (-0.4783179E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859579 magnetization       3.5726899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.82508047
  -exchange      EXHF   =      4799.99251475
  -V(xc)+E(xc)   XCENC  =      1967.01561486
  PAW double counting   =    318912.48588779  -318034.97545161
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18869184
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19411919 eV

  energy without entropy =    -2095.16590971  energy(sigma->0) =    -2095.18001445
  exchange ACFDT corr.  =        -0.62513861  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2423: real time      0.2436
    SETDIJ:  cpu time      2.6923: real time      2.7033
    TRIAL :  cpu time     85.3936: real time     85.8771
    CORREC:  cpu time     86.4718: real time     86.9488
    CHARGE:  cpu time      0.2581: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.0703: real time    176.0466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4783065E-04  (-0.1101706E-04)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859628 magnetization       3.5726875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.82367283
  -exchange      EXHF   =      4799.99284325
  -V(xc)+E(xc)   XCENC  =      1967.01572878
  PAW double counting   =    318912.53652893  -318035.02603054
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.19065193
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19416702 eV

  energy without entropy =    -2095.16595754  energy(sigma->0) =    -2095.18006228
  exchange ACFDT corr.  =        -0.62514029  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2452
    SETDIJ:  cpu time      2.6957: real time      2.7064
    TRIAL :  cpu time     85.7075: real time     86.2112
    CORREC:  cpu time     86.2332: real time     86.6914
    CHARGE:  cpu time      0.2558: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    175.1371: real time    176.1242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101433E-04  (-0.2854796E-05)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859651 magnetization       3.5726875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.82698221
  -exchange      EXHF   =      4799.99313695
  -V(xc)+E(xc)   XCENC  =      1967.01585027
  PAW double counting   =    318912.36750543  -318034.85698896
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18778683
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19417804 eV

  energy without entropy =    -2095.16596856  energy(sigma->0) =    -2095.18007330
  exchange ACFDT corr.  =        -0.62514949  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2437
    SETDIJ:  cpu time      2.6929: real time      2.7039
    TRIAL :  cpu time     95.2423: real time     95.8321
    CORREC:  cpu time    126.3397: real time    129.5544
    CHARGE:  cpu time      0.2603: real time      0.2616
    --------------------------------------------
      LOOP:  cpu time    224.7786: real time    228.6094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2855101E-05  (-0.9448804E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859652 magnetization       3.5726872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.82670683
  -exchange      EXHF   =      4799.99309408
  -V(xc)+E(xc)   XCENC  =      1967.01582298
  PAW double counting   =    318912.21167966  -318034.70119805
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18796005
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19418089 eV

  energy without entropy =    -2095.16597141  energy(sigma->0) =    -2095.18007615
  exchange ACFDT corr.  =        -0.62515709  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2439: real time      0.2453
    SETDIJ:  cpu time      2.6897: real time      2.7005
    TRIAL :  cpu time     85.0758: real time     85.5247
    CORREC:  cpu time     86.3617: real time     86.8296
    EDDIAG:  cpu time     82.8453: real time     83.2898
    CHARGE:  cpu time      0.3005: real time      0.3020
    --------------------------------------------
      LOOP:  cpu time    257.5281: real time    258.9061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9448977E-06  (-0.3821745E-06)
 number of electron    1124.0000016 magnetization       4.9999988
 augmentation part      141.9859640 magnetization       3.5726872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.44842230
  -Hartree energ DENC   =    -27113.82636413
  -exchange      EXHF   =      4799.99310609
  -V(xc)+E(xc)   XCENC  =      1967.01580715
  PAW double counting   =    318912.11693501  -318034.60645258
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10853.18826993
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.19418184 eV

  energy without entropy =    -2095.16597236  energy(sigma->0) =    -2095.18007710
  exchange ACFDT corr.  =        -0.62516254  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9652


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2708       2  -5.0991       3  -5.2824       4  -5.1663       5  -5.1306
       6  -5.1738       7  -5.1363       8  -5.2674       9  -5.2530      10  -5.1523
      11  -5.1704      12  -5.0969      13  -5.1922      14  -5.2065      15  -5.1166
      16  -5.2710      17 -70.7257      18 -70.7506      19 -70.7003      20 -70.7313
      21 -71.1968      22 -70.6967      23 -70.7077      24 -70.7330      25 -70.6934
      26 -70.8874      27 -70.7349      28 -70.7026      29 -70.7407      30 -70.7829
      31 -71.0745      32 -81.9818      33 -82.0308      34 -82.0871      35 -82.0955
      36 -82.0049      37 -81.9670      38 -82.0268      39 -82.0205      40 -82.0961
      41 -82.0771      42 -81.9734      43 -81.9530      44 -82.0670      45 -82.1513
      46 -81.9929      47 -81.9827      48 -82.0565      49 -82.1335      50 -81.9686
      51 -81.9908      52 -82.1380      53 -81.9939      54 -81.9559      55 -81.9630
      56 -81.9811      57 -81.9791      58 -82.0865      59 -82.0179      60 -82.0011
      61 -81.9869      62 -82.0468      63 -82.1240      64 -82.0189      65 -81.6570
      66 -81.6299      67 -81.6220      68 -81.6589      69 -81.8185      70 -81.6096
      71 -81.6230      72 -81.6285      73 -81.5804      74 -82.0559      75 -81.6584
      76 -81.6195      77 -81.6257      78 -81.6661      79 -82.2753      80 -63.4565
      81 -63.6205      82 -63.3799      83 -63.3931      84 -63.8153      85 -63.5156
      86 -63.4364      87 -63.3837      88 -63.3965      89 -63.4488      90 -63.4803
      91 -63.5993      92 -63.4216      93 -63.3808      94 -63.4965      95 -63.4278
      96 -64.5089      97 -64.3293      98 -64.2416      99 -64.2363     100 -64.3107
     101 -64.3613     102 -64.2163     103 -64.2350     104 -64.2428     105 -64.2109
     106 -64.5569     107 -64.2753     108 -64.2427     109 -64.2482     110 -64.2968
     111 -64.6560     112 -63.3807     113 -63.8619     114 -63.3001     115 -63.3428
     116 -63.7150     117 -63.3469     118 -63.2934     119 -63.2981     120 -63.3070
     121 -63.3306     122 -63.3747     123 -63.4167     124 -63.3497     125 -63.3080
     126 -63.4859     127 -63.4047     128 -64.3893     129 -64.1987     130 -64.1213
     131 -64.1490     132 -64.1595     133 -64.2380     134 -64.1235     135 -64.1091
     136 -64.1111     137 -64.0849     138 -64.4289     139 -64.1864     140 -64.1309
     141 -64.1180     142 -64.2085     143 -64.5618     144 -64.2934     145 -63.1014
     146 -63.1179     147 -63.0827     148 -63.1148     149 -63.4445     150 -63.0645
     151 -63.0962     152 -63.1032     153 -63.0492     154 -63.4010     155 -63.1065
     156 -63.0790     157 -63.1023     158 -63.1297     159 -64.0904     160 -64.1847
     161 -64.2624     162 -64.1784     163 -64.1751     164 -64.2207     165 -64.1462
     166 -64.1366     167 -64.1534     168 -64.2004     169 -64.1688     170 -64.1646
     171 -64.1316     172 -64.2166     173 -64.2177     174 -64.1591     175 -64.2007
     176 -63.1005     177 -63.0395     178 -64.3552     179 -63.1253     180 -63.0625
     181 -63.0776     182 -63.1199     183 -64.5834     184 -63.3960     185 -63.1049
     186 -63.0893     187 -63.0599     188 -63.1174     189 -63.3460     190 -63.0524
     191 -63.1015     192 -64.2404     193 -64.2134     194 -64.3049     195 -64.2960
     196 -64.2200     197 -64.2145     198 -64.2648     199 -64.3061     200 -64.2995
     201 -64.3764     202 -64.1946     203 -64.2021     204 -64.3700     205 -64.2800
     206 -64.1934     207 -64.2100     208 -42.6983



 E-fermi :  -1.2405     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.2232892334

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8134      1.00000
      2     -23.7507      1.00000
      3     -23.7176      1.00000
      4     -23.6966      1.00000
      5     -23.5923      1.00000
      6     -23.5835      1.00000
      7     -23.5559      1.00000
      8     -23.5510      1.00000
      9     -23.4642      1.00000
     10     -23.3742      1.00000
     11     -23.3373      1.00000
     12     -23.2874      1.00000
     13     -23.2710      1.00000
     14     -23.2543      1.00000
     15     -23.2467      1.00000
     16     -23.2256      1.00000
     17     -23.0490      1.00000
     18     -23.0281      1.00000
     19     -23.0115      1.00000
     20     -22.9970      1.00000
     21     -22.9892      1.00000
     22     -22.9839      1.00000
     23     -22.9623      1.00000
     24     -22.9584      1.00000
     25     -22.9518      1.00000
     26     -22.9461      1.00000
     27     -22.9309      1.00000
     28     -22.9267      1.00000
     29     -22.7007      1.00000
     30     -22.6197      1.00000
     31     -22.5771      1.00000
     32     -22.5494      1.00000
     33     -22.4482      1.00000
     34     -22.3985      1.00000
     35     -22.3674      1.00000
     36     -22.3445      1.00000
     37     -22.3394      1.00000
     38     -22.3365      1.00000
     39     -22.3156      1.00000
     40     -22.3099      1.00000
     41     -22.2981      1.00000
     42     -22.2895      1.00000
     43     -22.2753      1.00000
     44     -22.2615      1.00000
     45     -22.1365      1.00000
     46     -21.9726      1.00000
     47     -21.9370      1.00000
     48     -21.9065      1.00000
     49     -21.8617      1.00000
     50     -21.8565      1.00000
     51     -21.8525      1.00000
     52     -21.8280      1.00000
     53     -21.8205      1.00000
     54     -21.8177      1.00000
     55     -21.8156      1.00000
     56     -21.8134      1.00000
     57     -21.8059      1.00000
     58     -21.8009      1.00000
     59     -21.7978      1.00000
     60     -21.7910      1.00000
     61     -21.7857      1.00000
     62     -21.7787      1.00000
     63     -21.7605      1.00000
     64     -21.7538      1.00000
     65     -21.7496      1.00000
     66     -21.7440      1.00000
     67     -21.7379      1.00000
     68     -21.5971      1.00000
     69     -21.5799      1.00000
     70     -21.5159      1.00000
     71     -21.4932      1.00000
     72     -21.4784      1.00000
     73     -21.4465      1.00000
     74     -21.4337      1.00000
     75     -21.4122      1.00000
     76     -21.3999      1.00000
     77     -21.3829      1.00000
     78     -21.3717      1.00000
     79     -21.3643      1.00000
     80     -21.3558      1.00000
     81     -21.3243      1.00000
     82     -21.3159      1.00000
     83     -21.2890      1.00000
     84     -21.2857      1.00000
     85     -21.2777      1.00000
     86     -21.2650      1.00000
     87     -21.2324      1.00000
     88     -21.1529      1.00000
     89     -21.1433      1.00000
     90     -21.0876      1.00000
     91     -21.0801      1.00000
     92     -21.0702      1.00000
     93     -21.0476      1.00000
     94     -21.0462      1.00000
     95     -21.0291      1.00000
     96     -21.0111      1.00000
     97     -21.0007      1.00000
     98     -20.9867      1.00000
     99     -20.9820      1.00000
    100     -20.9748      1.00000
    101     -20.9707      1.00000
    102     -20.9614      1.00000
    103     -20.9542      1.00000
    104     -20.9528      1.00000
    105     -20.9316      1.00000
    106     -20.9162      1.00000
    107     -20.9144      1.00000
    108     -20.9054      1.00000
    109     -20.8960      1.00000
    110     -20.8860      1.00000
    111     -20.8800      1.00000
    112     -20.8755      1.00000
    113     -20.8725      1.00000
    114     -20.8710      1.00000
    115     -20.8350      1.00000
    116     -20.8229      1.00000
    117     -20.7334      1.00000
    118     -20.7265      1.00000
    119     -20.6967      1.00000
    120     -20.6865      1.00000
    121     -20.6561      1.00000
    122     -20.6505      1.00000
    123     -20.5452      1.00000
    124     -20.5411      1.00000
    125     -20.5219      1.00000
    126     -20.5156      1.00000
    127     -20.4841      1.00000
    128     -20.4769      1.00000
    129     -13.5595      1.00000
    130     -13.5526      1.00000
    131     -13.5472      1.00000
    132     -13.5414      1.00000
    133     -13.5326      1.00000
    134     -13.5298      1.00000
    135     -13.5230      1.00000
    136     -13.5149      1.00000
    137     -13.5124      1.00000
    138     -13.4994      1.00000
    139     -13.4983      1.00000
    140     -13.4892      1.00000
    141     -13.4852      1.00000
    142     -13.4812      1.00000
    143     -13.4762      1.00000
    144     -13.4744      1.00000
    145     -13.4610      1.00000
    146     -13.4568      1.00000
    147     -13.4544      1.00000
    148     -13.4536      1.00000
    149     -13.4482      1.00000
    150     -13.4474      1.00000
    151     -13.4347      1.00000
    152     -13.4291      1.00000
    153     -13.4252      1.00000
    154     -13.4236      1.00000
    155     -13.4180      1.00000
    156     -13.4151      1.00000
    157     -13.4085      1.00000
    158     -13.4074      1.00000
    159     -13.3963      1.00000
    160     -13.3936      1.00000
    161     -13.3905      1.00000
    162     -13.3854      1.00000
    163     -13.3849      1.00000
    164     -13.3803      1.00000
    165     -13.3765      1.00000
    166     -13.3736      1.00000
    167     -13.3724      1.00000
    168     -13.3701      1.00000
    169     -13.3554      1.00000
    170     -13.3537      1.00000
    171     -13.3508      1.00000
    172     -13.3372      1.00000
    173     -13.3349      1.00000
    174     -13.3222      1.00000
    175     -13.3051      1.00000
    176     -13.3010      1.00000
    177     -11.5751      1.00000
    178     -11.4688      1.00000
    179     -11.3959      1.00000
    180     -11.3696      1.00000
    181     -10.9635      1.00000
    182     -10.9543      1.00000
    183     -10.8622      1.00000
    184     -10.8368      1.00000
    185     -10.8208      1.00000
    186     -10.8028      1.00000
    187     -10.7506      1.00000
    188     -10.7169      1.00000
    189     -10.6785      1.00000
    190     -10.6042      1.00000
    191     -10.5695      1.00000
    192     -10.5218      1.00000
    193     -10.2137      1.00000
    194     -10.1581      1.00000
    195     -10.1245      1.00000
    196     -10.0999      1.00000
    197     -10.0405      1.00000
    198     -10.0013      1.00000
    199      -9.9662      1.00000
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 Fermi energy:        -1.2405127715

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7793      1.00000
      2     -23.7472      1.00000
      3     -23.7190      1.00000
      4     -23.6912      1.00000
      5     -23.5860      1.00000
      6     -23.5818      1.00000
      7     -23.5558      1.00000
      8     -23.5468      1.00000
      9     -23.4128      1.00000
     10     -23.3824      1.00000
     11     -23.3422      1.00000
     12     -23.2845      1.00000
     13     -23.2643      1.00000
     14     -23.2503      1.00000
     15     -23.2430      1.00000
     16     -23.2217      1.00000
     17     -23.0400      1.00000
     18     -23.0210      1.00000
     19     -23.0045      1.00000
     20     -22.9991      1.00000
     21     -22.9918      1.00000
     22     -22.9795      1.00000
     23     -22.9607      1.00000
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    612       9.4000      0.00000
    613       9.4108      0.00000
    614       9.4173      0.00000
    615       9.4178      0.00000
    616       9.4386      0.00000
    617       9.4744      0.00000
    618       9.5000      0.00000
    619       9.5067      0.00000
    620       9.5449      0.00000
    621       9.5848      0.00000
    622       9.6041      0.00000
    623       9.6203      0.00000
    624       9.6404      0.00000
    625       9.6646      0.00000
    626       9.6836      0.00000
    627       9.7013      0.00000
    628       9.7298      0.00000
    629       9.7416      0.00000
    630       9.7598      0.00000
    631       9.7786      0.00000
    632       9.7866      0.00000
    633       9.8019      0.00000
    634       9.8080      0.00000
    635       9.8159      0.00000
    636       9.8226      0.00000
    637       9.8364      0.00000
    638       9.8536      0.00000
    639       9.8710      0.00000
    640       9.8966      0.00000
    641       9.9323      0.00000
    642       9.9404      0.00000
    643       9.9540      0.00000
    644       9.9826      0.00000
    645       9.9939      0.00000
    646      10.0655      0.00000
    647      10.0949      0.00000
    648      10.1045      0.00000
    649      10.1295      0.00000
    650      10.1333      0.00000
    651      10.1830      0.00000
    652      10.2008      0.00000
    653      10.2169      0.00000
    654      10.2399      0.00000
    655      10.2636      0.00000
    656      10.2666      0.00000
    657      10.3186      0.00000
    658      10.3237      0.00000
    659      10.3314      0.00000
    660      10.3381      0.00000
    661      10.3635      0.00000
    662      10.3656      0.00000
    663      10.3880      0.00000
    664      10.3983      0.00000
    665      10.4224      0.00000
    666      10.4327      0.00000
    667      10.5056      0.00000
    668      10.5241      0.00000
    669      10.5402      0.00000
    670      10.5601      0.00000
    671      10.5646      0.00000
    672      10.5703      0.00000
    673      10.5766      0.00000
    674      10.5991      0.00000
    675      10.6141      0.00000
    676      10.6180      0.00000
    677      10.6562      0.00000
    678      10.6764      0.00000
    679      10.6881      0.00000
    680      10.7036      0.00000
    681      10.7131      0.00000
    682      10.7195      0.00000
    683      10.7568      0.00000
    684      10.7687      0.00000
    685      10.8141      0.00000
    686      10.8722      0.00000
    687      10.8948      0.00000
    688      10.8956      0.00000
    689      10.9188      0.00000
    690      10.9430      0.00000
    691      10.9472      0.00000
    692      10.9634      0.00000
    693      10.9709      0.00000
    694      11.0064      0.00000
    695      11.0179      0.00000
    696      11.0319      0.00000
    697      11.0391      0.00000
    698      11.0521      0.00000
    699      11.1300      0.00000
    700      11.1787      0.00000
    701      11.1824      0.00000
    702      11.1995      0.00000
    703      11.2150      0.00000
    704      11.2258      0.00000
    705      11.2399      0.00000
    706      11.2738      0.00000
    707      11.2760      0.00000
    708      11.3136      0.00000
    709      11.3518      0.00000
    710      11.3832      0.00000
    711      11.4065      0.00000
    712      11.4176      0.00000
    713      11.4296      0.00000
    714      11.4303      0.00000
    715      11.4743      0.00000
    716      11.4877      0.00000
    717      11.5116      0.00000
    718      11.5214      0.00000
    719      11.5326      0.00000
    720      11.5407      0.00000
    721      11.5538      0.00000
    722      11.6017      0.00000
    723      11.6076      0.00000
    724      11.6355      0.00000
    725      11.6523      0.00000
    726      11.6582      0.00000
    727      11.6789      0.00000
    728      11.6944      0.00000
    729      11.7549      0.00000
    730      11.7573      0.00000
    731      11.8075      0.00000
    732      11.8200      0.00000
    733      11.8444      0.00000
    734      11.8561      0.00000
    735      11.8599      0.00000
    736      11.8617      0.00000
    737      11.8710      0.00000
    738      11.8777      0.00000
    739      11.9180      0.00000
    740      11.9320      0.00000
    741      11.9421      0.00000
    742      11.9572      0.00000
    743      11.9663      0.00000
    744      11.9729      0.00000
    745      12.0024      0.00000
    746      12.0053      0.00000
    747      12.0217      0.00000
    748      12.0271      0.00000
    749      12.0373      0.00000
    750      12.0427      0.00000
    751      12.0628      0.00000
    752      12.0834      0.00000
    753      12.0936      0.00000
    754      12.0978      0.00000
    755      12.1294      0.00000
    756      12.1394      0.00000
    757      12.1571      0.00000
    758      12.1630      0.00000
    759      12.1732      0.00000
    760      12.2086      0.00000
    761      12.2208      0.00000
    762      12.2241      0.00000
    763      12.2351      0.00000
    764      12.2399      0.00000
    765      12.2646      0.00000
    766      12.2738      0.00000
    767      12.2982      0.00000
    768      12.3482      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 pseudopotential strength for first ion, spin component:           2
-14.292  -0.004  -0.014 -13.322  -0.004  -0.013  -0.001   0.001
 -0.004 -14.307  -0.003  -0.004 -13.335  -0.003  -0.001   0.002
 -0.014  -0.003 -14.310  -0.013  -0.003 -13.338   0.001  -0.002
-13.322  -0.004  -0.013 -12.415  -0.003  -0.012  -0.001   0.001
 -0.004 -13.335  -0.003  -0.003 -12.427  -0.002  -0.001   0.002
 -0.013  -0.003 -13.338  -0.012  -0.002 -12.430   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.706
 -0.003   0.000   0.004  -0.003   0.000   0.003   0.003  -0.007
  0.004   0.001   0.000   0.004   0.001   0.000   0.001  -0.002
 -0.002   0.005   0.002  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.006   0.000  -0.002   0.005   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.003   0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.053  -0.147  -0.771  -0.059   0.135  -0.034   0.001   0.012  -0.010   0.029  -0.005   0.009
  0.053   2.580  -0.011  -0.059  -0.603   0.007  -0.070   0.001  -0.005   0.022  -0.015   0.001  -0.004
 -0.147  -0.011   2.519   0.135   0.007  -0.546   0.043  -0.001  -0.022  -0.005  -0.013  -0.023   0.011
 -0.771  -0.059   0.135   0.792   0.065  -0.122   0.038   0.002  -0.010   0.007  -0.026   0.004  -0.008
 -0.059  -0.603   0.007   0.065   0.638  -0.003   0.078   0.004   0.005  -0.021   0.012   0.000   0.003
  0.135   0.007  -0.546  -0.122  -0.003   0.584  -0.048  -0.002   0.018   0.004   0.011   0.018  -0.008
 -0.034  -0.070   0.043   0.038   0.078  -0.048   0.232   0.012  -0.010   0.005  -0.002  -0.000  -0.009
  0.001   0.001  -0.001   0.002   0.004  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.012  -0.005  -0.022  -0.010   0.005   0.018  -0.010  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.010   0.022  -0.005   0.007  -0.021   0.004   0.005   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.029  -0.015  -0.013  -0.026   0.012   0.011  -0.002  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.023   0.004   0.000   0.018  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
  0.009  -0.004   0.011  -0.008   0.003  -0.008  -0.009  -0.000  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.004   0.000  -0.005  -0.004   0.000   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.001
  0.004   0.002  -0.000  -0.004  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.005  -0.004   0.000   0.006   0.004  -0.000  -0.003  -0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.004  -0.002   0.000   0.004   0.002  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003   0.002  -0.000  -0.003  -0.002   0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.705   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.303
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.625



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.009   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    159.1455: real time    160.1608
    FORNL :  cpu time      0.7110: real time      0.7151
    STRESS:  cpu time      2.1016: real time      2.1124
    FORCOR:  cpu time      0.2120: real time      0.2133
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14520.03543-13342.81590-14525.25884   331.63871  -222.35861   895.80014
  Hartree  8697.36313  9744.46223  8672.00124   207.97855  -169.81148   711.18391
  E(xc)   -3261.10022 -3257.02461 -3259.96242    -0.99786    -0.05619     0.28539
  Local  -10022.71156-12221.69947 -9966.56076  -534.86771   396.77039 -1603.31427
  n-local  -530.32836  -581.88142  -550.29109    13.05636     0.04070    -3.29526
  augment   651.96072   657.59454   653.55297    -3.81996     0.21792    -0.83829
  Kinetic 19621.64511 19630.00024 19621.12529   -10.56834     7.46960    -1.53647
  Fock    -3082.96367 -3078.52885 -3082.26357     0.35207    -1.31679     0.94066
  -------------------------------------------------------------------------------------
  Total     -48.94989   -52.67287   -40.43680     2.77183    10.95553    -0.77419
  in kB     -25.87691   -27.84503   -21.37654     1.46530     5.79154    -0.40927
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.352E+01 -.872E+01 0.304E+02   -.390E+01 0.904E+01 -.299E+02   0.283E+00 -.230E+00 -.428E+00
   0.193E+01 -.595E+01 0.206E+02   -.228E+01 0.569E+01 -.201E+02   0.261E+00 0.189E+00 -.372E+00
   0.142E+01 0.688E+01 0.276E+02   -.137E+01 -.767E+01 -.272E+02   -.348E-01 0.579E+00 -.278E+00
   -.421E+01 -.116E+02 0.314E+02   0.374E+01 0.111E+02 -.308E+02   0.342E+00 0.330E+00 -.399E+00
   0.413E+01 -.710E+01 0.318E+02   -.441E+01 0.688E+01 -.312E+02   0.206E+00 0.167E+00 -.455E+00
   0.574E+01 0.437E+01 0.232E+02   -.604E+01 -.431E+01 -.226E+02   0.220E+00 -.367E-01 -.387E+00
   0.594E+00 -.615E+01 0.291E+02   -.109E+01 0.576E+01 -.285E+02   0.360E+00 0.287E+00 -.392E+00
   0.196E+02 -.177E+02 0.268E+02   -.194E+02 0.169E+02 -.263E+02   -.112E+00 0.585E+00 -.349E+00
   0.222E+00 0.166E+01 -.185E+02   0.187E-01 -.135E+01 0.182E+02   -.179E+00 -.234E+00 0.255E+00
   -.109E+01 0.902E+01 -.272E+02   0.136E+01 -.870E+01 0.268E+02   -.194E+00 -.233E+00 0.335E+00
   -.273E+01 0.651E+01 -.287E+02   0.303E+01 -.646E+01 0.281E+02   -.220E+00 -.345E-01 0.509E+00
   -.371E+01 0.445E+01 -.258E+02   0.403E+01 -.421E+01 0.252E+02   -.234E+00 -.182E+00 0.410E+00
   -.657E+01 0.282E+01 -.223E+02   0.695E+01 -.246E+01 0.219E+02   -.279E+00 -.262E+00 0.348E+00
   -.147E+02 0.157E+02 -.477E+02   0.150E+02 -.153E+02 0.473E+02   -.166E+00 -.328E+00 0.270E+00
   -.426E+01 0.725E+01 -.264E+02   0.460E+01 -.699E+01 0.259E+02   -.253E+00 -.189E+00 0.411E+00
   -.266E+01 -.132E+02 -.333E+02   0.305E+01 0.128E+02 0.326E+02   -.293E+00 0.232E+00 0.514E+00
   -.135E+02 -.495E+01 -.566E+01   0.127E+02 0.459E+01 0.481E+01   0.872E+00 0.394E+00 0.887E+00
   -.111E+02 -.797E+01 -.707E+01   0.104E+02 0.728E+01 0.623E+01   0.775E+00 0.752E+00 0.877E+00
   -.123E+02 -.713E+01 -.604E+01   0.115E+02 0.639E+01 0.526E+01   0.799E+00 0.797E+00 0.809E+00
   -.113E+02 -.736E+01 -.451E+01   0.108E+02 0.674E+01 0.383E+01   0.545E+00 0.672E+00 0.700E+00
   -.118E+02 -.570E+01 -.616E+01   0.118E+02 0.614E+01 0.589E+01   0.388E-01 -.435E+00 0.276E+00
   -.123E+02 -.619E+01 -.521E+01   0.115E+02 0.556E+01 0.441E+01   0.790E+00 0.690E+00 0.828E+00
   -.112E+02 -.679E+01 -.580E+01   0.104E+02 0.615E+01 0.510E+01   0.807E+00 0.698E+00 0.727E+00
   0.128E+02 0.821E+01 0.653E+01   -.120E+02 -.755E+01 -.572E+01   -.793E+00 -.721E+00 -.844E+00
   0.127E+02 0.550E+01 0.554E+01   -.119E+02 -.488E+01 -.478E+01   -.803E+00 -.677E+00 -.796E+00
   0.146E+02 0.730E+01 0.903E+01   -.141E+02 -.660E+01 -.868E+01   -.557E+00 -.769E+00 -.362E+00
   0.130E+02 0.869E+01 0.578E+01   -.123E+02 -.801E+01 -.490E+01   -.778E+00 -.740E+00 -.909E+00
   0.115E+02 0.697E+01 0.507E+01   -.107E+02 -.628E+01 -.433E+01   -.847E+00 -.748E+00 -.772E+00
   0.971E+01 0.248E+01 0.285E+01   -.893E+01 -.186E+01 -.202E+01   -.814E+00 -.679E+00 -.858E+00
   0.116E+02 0.687E+01 0.722E+01   -.108E+02 -.620E+01 -.640E+01   -.888E+00 -.723E+00 -.856E+00
   0.123E+02 0.120E+02 0.145E+01   -.116E+02 -.104E+02 -.151E+01   -.749E+00 -.162E+01 0.769E-01
   -.189E+02 -.126E+02 -.173E+02   0.211E+02 0.130E+02 0.168E+02   -.214E+01 -.420E+00 0.481E+00
   -.156E+02 -.168E+02 -.212E+02   0.178E+02 0.174E+02 0.206E+02   -.209E+01 -.553E+00 0.638E+00
   -.227E+02 -.117E+02 -.124E+02   0.251E+02 0.116E+02 0.117E+02   -.237E+01 0.139E+00 0.717E+00
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   -.107E+03 0.425E+02 -.910E+01   0.127E+03 -.491E+02 0.125E+02   -.163E+02 0.536E+01 -.277E+01
   -.111E+03 0.443E+02 -.461E+01   0.131E+03 -.512E+02 0.806E+01   -.167E+02 0.557E+01 -.278E+01
   -.109E+03 0.448E+02 -.623E+01   0.129E+03 -.507E+02 0.948E+01   -.162E+02 0.483E+01 -.261E+01
   0.116E+03 -.469E+02 0.216E+02   -.137E+03 0.527E+02 -.247E+02   0.170E+02 -.471E+01 0.247E+01
   0.109E+03 -.356E+02 0.462E+01   -.129E+03 0.418E+02 -.821E+01   0.162E+02 -.507E+01 0.290E+01
   0.108E+03 -.395E+02 0.722E+01   -.128E+03 0.461E+02 -.106E+02   0.163E+02 -.537E+01 0.270E+01
   0.107E+03 -.431E+02 0.607E+01   -.127E+03 0.495E+02 -.961E+01   0.163E+02 -.518E+01 0.285E+01
   0.105E+03 -.444E+02 0.946E+01   -.125E+03 0.512E+02 -.130E+02   0.163E+02 -.546E+01 0.283E+01
   0.105E+03 -.390E+02 0.107E+01   -.125E+03 0.464E+02 -.435E+01   0.161E+02 -.601E+01 0.264E+01
   0.106E+03 -.412E+02 0.600E+01   -.127E+03 0.478E+02 -.933E+01   0.163E+02 -.534E+01 0.269E+01
   0.104E+03 -.464E+02 0.443E+01   -.124E+03 0.529E+02 -.800E+01   0.161E+02 -.533E+01 0.288E+01
   -.683E+02 -.564E+02 0.745E+02   0.824E+02 0.626E+02 -.882E+02   -.114E+02 -.503E+01 0.111E+02
   -.722E+02 -.475E+02 0.731E+02   0.860E+02 0.539E+02 -.864E+02   -.112E+02 -.517E+01 0.108E+02
   -.730E+02 -.359E+02 0.721E+02   0.870E+02 0.431E+02 -.858E+02   -.113E+02 -.586E+01 0.111E+02
   -.738E+02 -.485E+02 0.776E+02   0.873E+02 0.555E+02 -.910E+02   -.109E+02 -.569E+01 0.108E+02
   -.762E+02 -.524E+02 0.739E+02   0.898E+02 0.588E+02 -.870E+02   -.111E+02 -.519E+01 0.106E+02
   -.759E+02 -.452E+02 0.741E+02   0.899E+02 0.516E+02 -.878E+02   -.113E+02 -.522E+01 0.111E+02
   -.732E+02 -.447E+02 0.716E+02   0.871E+02 0.513E+02 -.848E+02   -.112E+02 -.541E+01 0.107E+02
   -.740E+02 -.515E+02 0.780E+02   0.881E+02 0.588E+02 -.913E+02   -.114E+02 -.592E+01 0.108E+02
   0.783E+02 0.456E+02 -.725E+02   -.925E+02 -.522E+02 0.861E+02   0.115E+02 0.540E+01 -.110E+02
   0.885E+02 0.488E+02 -.766E+02   -.102E+03 -.557E+02 0.888E+02   0.111E+02 0.563E+01 -.987E+01
   0.735E+02 0.510E+02 -.732E+02   -.874E+02 -.577E+02 0.867E+02   0.113E+02 0.540E+01 -.109E+02
   0.727E+02 0.490E+02 -.741E+02   -.865E+02 -.558E+02 0.874E+02   0.112E+02 0.553E+01 -.108E+02
   0.721E+02 0.461E+02 -.750E+02   -.857E+02 -.531E+02 0.886E+02   0.110E+02 0.563E+01 -.110E+02
   0.622E+02 0.456E+02 -.807E+02   -.765E+02 -.521E+02 0.948E+02   0.116E+02 0.529E+01 -.114E+02
   0.731E+02 0.477E+02 -.745E+02   -.869E+02 -.541E+02 0.879E+02   0.112E+02 0.518E+01 -.109E+02
   0.745E+02 0.453E+02 -.774E+02   -.883E+02 -.519E+02 0.910E+02   0.112E+02 0.533E+01 -.110E+02
   -.309E+02 -.202E+02 -.156E+02   0.312E+02 0.196E+02 0.162E+02   -.107E+00 0.677E+00 -.324E+00
 -----------------------------------------------------------------------------------------------
   0.773E-01 -.201E+01 0.145E+01   0.341E-12 0.178E-13 0.355E-12   0.388E+00 0.124E+01 -.105E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60278      2.73220      4.97153         0.002046      0.007376     -0.005949
      1.60750     -1.00112     11.88620        -0.001882     -0.001421      0.001944
      1.86461     10.10947      4.95493         0.006825     -0.002235      0.000975
     -0.23126      6.48144     11.87436        -0.006865     -0.003309      0.000222
     10.92813      2.64910      4.99028         0.001300      0.000059      0.000564
      8.95287     -0.95822     11.84850         0.002433      0.005797     -0.003380
      9.09537     10.12562      4.99181        -0.005457     -0.003095      0.001336
      7.21347      6.45887     11.84285         0.009078     -0.003035      0.001538
     -0.06832      1.22543      1.92368        -0.002513     -0.003197      0.003718
     -2.03736     -2.43339      8.79692         0.000680      0.000342      0.000177
     -1.86905      8.70392      1.87802         0.000177     -0.001605      0.001493
     -3.84647      5.08519      8.77512         0.001760     -0.000144     -0.002320
      7.27456      1.22776      1.92068         0.001701      0.000121      0.001308
      5.29663     -2.40693      8.82232         0.000761      0.000251      0.002179
      5.47034      8.73336      1.89048         0.000616     -0.000246     -0.001260
      3.48415      5.01641      8.76885         0.001251     -0.006629      0.003193
      1.85009     -5.25461     12.34515        -0.002008      0.000364      0.000756
      2.03421      5.95067      5.47033        -0.000005     -0.000474     -0.000133
      0.05599      2.29421     12.33800         0.000440      0.000030     -0.000848
     11.18753     -1.59376      5.45706         0.000275      0.000736     -0.001212
      9.20372     -5.19792     12.34801         0.000547      0.001105     -0.001826
      9.36329      5.93616      5.46118         0.000622      0.001197     -0.000104
      7.37999      2.28297     12.34153         0.000032      0.000627     -0.000750
     -0.29699      5.44989      1.41613         0.000298     -0.001685     -0.000903
     -2.27867      1.81195      8.29947         0.000654     -0.001066      0.000695
     -2.12796     12.95596      1.38583        -0.002969     -0.002167     -0.002816
     -4.09196      9.30157      8.30054         0.000335      0.000908      0.001406
      7.02102      5.44430      1.42780         0.000713     -0.001719      0.001143
      5.04428      1.78292      8.30066         0.001773     -0.002229     -0.002435
      5.22422     12.96474      1.41847        -0.001001     -0.000118     -0.000703
      3.24047      9.36336      8.26843         0.000701      0.002814      0.001600
      3.82941      5.39916      1.17347         0.002235     -0.002208      0.002655
      1.84256      1.76339      8.06102         0.005339      0.004223     -0.003279
      2.02863     12.89930      1.17103        -0.002651     -0.000857      0.001332
      0.03169      9.28828      8.04262        -0.000193      0.001950      0.002416
     11.16007      5.39730      1.16888         0.001694      0.001077     -0.000912
      9.18670      1.74872      8.06183        -0.000412      0.002803     -0.000631
      9.34385     12.91617      1.16134        -0.002072      0.000511     -0.001760
      7.36817      9.24474      8.05970        -0.000031      0.000155      0.000568
     -0.28740     -1.50748      5.71765         0.003624      0.003554     -0.004515
     -2.26893     -5.17073     12.56687        -0.000980     -0.001804      0.001877
     -2.09402      5.99158      5.70341         0.001254      0.002207      0.000198
     -4.07468      2.33613     12.58283        -0.000160     -0.003569     -0.000838
      7.11670     -1.53004      5.71542         0.000961      0.001299      0.000927
      5.03015     -5.17028     12.60419        -0.002535      0.000834      0.001856
      5.22880      5.98488      5.71248         0.002437      0.001890     -0.002007
      3.24878      2.34060     12.58037         0.000599      0.001333     -0.004270
      3.76944      2.42771      1.05940        -0.002761     -0.000023      0.000264
      1.74511     -1.22437      8.02989         0.000029     -0.003651     -0.000408
      1.97519      9.92454      1.07283         0.000259     -0.000404      0.000421
     -0.01635      6.29921      7.95644         0.001038     -0.000063     -0.000362
     11.09630      2.40155      1.08241         0.001014      0.000456     -0.000658
      9.17222     -1.22961      7.96645         0.003666      0.000313      0.001221
      9.30230      9.92729      1.07341         0.000811      0.001302     -0.002036
      7.31483      6.26845      7.95560         0.000014      0.000298      0.000033
     -0.23085      1.47041      5.80882         0.001397      0.000204     -0.000328
     -2.22309     -2.18991     12.67823        -0.000896     -0.002794      0.001526
     -2.04804      8.97007      5.80612         0.002367      0.004930      0.003604
     -4.02380      5.31299     12.67690        -0.009354     -0.000247     -0.001647
      7.09181      1.45130      5.81443         0.000591      0.000865     -0.000183
      5.09894     -2.19280     12.69113         0.000054     -0.000082      0.001392
      5.29469      8.96886      5.79838         0.000965     -0.000299     -0.000095
      3.29041      5.31759     12.68160        -0.002219      0.003840      0.000549
      3.61853     -0.19721      2.67269        -0.005266      0.001562     -0.002578
      1.63053     -3.85311      9.63822        -0.004063     -0.002201      0.006653
      1.83280      7.31767      2.74326         0.004151     -0.004371     -0.003137
     -0.15072      3.69199      9.62299         0.002198     -0.000755     -0.001021
     10.95627     -0.20584      2.74553        -0.000211      0.002454     -0.001443
      8.98428     -3.83998      9.60554         0.001208      0.002587      0.000681
      9.15721      7.31542      2.74281         0.004436      0.001730      0.000668
      7.17444      3.65752      9.62424         0.000889     -0.000082     -0.001643
     -0.09190      4.07537      4.13612        -0.000363      0.000667     -0.000364
     -2.07500      0.42241     11.01247        -0.001253     -0.001851      0.002886
     -1.95457     11.56686      4.10559         0.000106      0.001081     -0.002291
     -3.87965      7.92387     11.01233        -0.000695     -0.001685      0.001541
      7.22749      4.06284      4.14467         0.000828      0.000405     -0.000344
      5.24733      0.41397     11.02008         0.002893     -0.000037     -0.000166
      5.48034     11.57344      4.12518        -0.000477     -0.000773      0.000564
      3.40040      7.93292     11.03006        -0.002237      0.001138      0.002147
     -1.79936     -1.97697      5.84033         0.000147     -0.001371     -0.001662
     -3.79797     -5.62001     12.70014        -0.002041     -0.000151     -0.000424
     -3.61898      5.54805      5.84131         0.000089      0.003238     -0.000503
     -5.60176      1.89593     12.71889        -0.000232     -0.000278     -0.000564
      5.59938     -2.02084      5.87596         0.000940      0.004223      0.003856
      3.51605     -5.63682     12.73617        -0.002131      0.000866      0.002822
      3.70005      5.54741      5.85320         0.000313     -0.000707     -0.001134
      1.72308      1.90025     12.71876        -0.000059      0.000013     -0.002648
      5.35568      5.83838      1.03836        -0.001322     -0.003049      0.001848
      3.37622      2.17794      7.92401        -0.001545     -0.003547     -0.000672
      3.55193     13.34696      1.04607        -0.002038      0.000243      0.001349
      1.56769      9.71113      7.91505         0.000611      0.003673      0.004357
     12.68575      5.84106      1.03274        -0.000558      0.001625     -0.001289
     10.70625      2.20778      7.91192         0.002346      0.001334     -0.000955
     10.86727     13.36599      1.00802         0.001131     -0.001746     -0.003870
      8.89145      9.69130      7.92511         0.000259     -0.000114      0.000048
      3.88464      1.36502      2.28947        -0.005362     -0.003303      0.003821
      1.83400     -2.26323      9.26547        -0.002098      0.003100     -0.001003
      2.10102      8.88220      2.31211         0.001351      0.000438     -0.001099
      0.10283      5.26394      9.20386         0.000681     -0.000781     -0.001521
     11.22368      1.36215      2.31940        -0.000494      0.000410     -0.000325
      9.28550     -2.28171      9.20187         0.004451      0.001990     -0.000160
      9.41960      8.88248      2.31200        -0.001611     -0.000315     -0.001786
      7.44078      5.22156      9.19128        -0.000097      0.000233     -0.000521
     -0.34862      2.50867      4.56617        -0.002076      0.000398      0.002955
     -2.34020     -1.14395     11.44196         0.002154     -0.001175     -0.000394
     -2.18647     10.01773      4.56136         0.002420      0.002115      0.001035
     -4.15967      6.36285     11.44603         0.000669     -0.002644     -0.000479
      6.96630      2.49614      4.57724         0.001509      0.000138     -0.000753
      4.97367     -1.14981     11.45298        -0.000439      0.002505     -0.001785
      5.18752     10.01402      4.55977        -0.000584     -0.001090      0.000072
      3.17733      6.37522     11.43743        -0.001268      0.000600     -0.000657
      5.03237      2.33016      0.11098        -0.002665     -0.002444      0.002359
      3.05148     -1.34372      7.11659        -0.000168     -0.006622      0.001011
      3.23444      9.86149      0.11072        -0.000311      0.000680     -0.001281
      1.25195      6.22370      7.00368         0.000766     -0.000587     -0.000874
     12.34586      2.28682      0.09968        -0.001872      0.001495      0.002377
     10.42002     -1.32590      6.99566         0.003050      0.002611     -0.000711
     10.56441      9.84560      0.11551        -0.000139      0.001657     -0.000687
      8.57001      6.20034      6.98948         0.000386      0.000726     -0.000374
     -1.48863      1.54652      6.76983         0.001058     -0.001351      0.000969
     -3.48460     -2.12172     13.63945        -0.000389     -0.002325     -0.001576
     -3.30458      9.05075      6.76678         0.001385      0.002444      0.001857
     -5.28933      5.38375     13.63258         0.000358     -0.001398     -0.003958
      5.82209      1.50945      6.76556         0.001963     -0.003046     -0.001574
      3.84580     -2.12360     13.65878         0.000392      0.002013      0.000394
      4.02639      9.06428      6.75330         0.000548      0.000834      0.000603
      2.02892      5.41384     13.63360        -0.002149     -0.000729      0.000170
      4.85345     -1.08560      2.12059        -0.003474     -0.001262      0.000532
      2.87714     -4.67473      8.97563        -0.001392     -0.000406      0.003795
      3.05915      6.44359      2.12275        -0.004215      0.001560      0.003050
      1.08766      2.83838      8.98883        -0.000341     -0.001679     -0.000511
     12.18332     -1.07358      2.11499        -0.000036      0.001001     -0.000985
     10.19330     -4.74654      9.00843        -0.001941      0.000578     -0.000369
     10.38409      6.43917      2.11771        -0.000071      0.000135     -0.000537
      8.40563      2.78268      9.01419         0.002391      0.002044     -0.000940
     -1.32248      4.94498      4.75579         0.000277      0.004400     -0.001428
     -3.30756      1.28701     11.63630         0.000117     -0.003548      0.001461
     -3.09652     12.49142      4.77101         0.002827      0.002121     -0.000679
     -5.10215      8.81201     11.62755        -0.000298     -0.003597      0.003102
      5.99412      4.92990      4.76866         0.000011     -0.000567     -0.000159
      4.02199      1.29626     11.63250         0.000153      0.001831     -0.002796
      4.27829     12.47422      4.75581        -0.002389     -0.002878      0.000637
      2.20619      8.81289     11.65334        -0.002051      0.000099      0.003064
      3.68562     -0.20804      4.29758        -0.004637     -0.002580      0.001639
      1.73309     -3.92543     11.23034        -0.002470     -0.000400      0.000734
      1.91906      7.27954      4.34304        -0.001685      0.001140      0.001894
     -0.06090      3.63291     11.22068         0.000524     -0.000407     -0.000969
     11.04419     -0.25915      4.34188        -0.000618      0.000466     -0.001042
      9.03395     -3.90750     11.20741         0.000558      0.000283     -0.000227
      9.24574      7.27077      4.34099         0.000605      0.001409     -0.002041
      7.25131      3.61904     11.22365         0.001029     -0.000927     -0.000370
     -0.17419      4.11545      2.53673        -0.002038     -0.000479     -0.000654
     -2.15718      0.47392      9.41459        -0.001434      0.001272      0.000585
     -2.02550     11.62854      2.51741        -0.004450     -0.002663     -0.001981
     -3.95999      7.96524      9.41496        -0.001541     -0.000516      0.000222
      7.13664      4.10749      2.54645         0.001126      0.000847      0.000237
      5.16668      0.45028      9.42061         0.001535     -0.003151     -0.002493
      5.37867     11.62604      2.52903        -0.001142      0.000540      0.000454
      3.40127      8.03880      9.43208         0.001576      0.005751      0.002707
      3.66853      3.88871      1.75912        -0.001778     -0.003502      0.004164
      1.65428      0.26349      8.66776         0.000554     -0.002006      0.000667
      1.85918     11.39727      1.76259        -0.001309     -0.001125     -0.000147
     -0.13143      7.78116      8.62800         0.001752     -0.001432      0.001357
     11.01659      3.88057      1.74382         0.002271      0.001442      0.000279
      9.06177      0.23833      8.65235         0.002746     -0.000286     -0.000362
      9.19751     11.40769      1.74428        -0.002052      0.000336     -0.002363
      7.20181      7.73898      8.64799        -0.000622      0.000747     -0.001038
     -0.12190     -0.00558      5.12679        -0.000059      0.000995      0.001560
     -2.12011     -3.66197     11.98533         0.000841     -0.002299      0.000890
     -1.93259      7.50332      5.11983         0.002264      0.002460      0.000867
     -3.90803      3.84327     11.99528         0.001320     -0.001962     -0.000388
      7.20872     -0.02177      5.12508         0.004718     -0.000719     -0.001591
      5.20085     -3.67150     12.00939        -0.001563      0.001783     -0.000512
      5.38835      7.49289      5.12591        -0.000237      0.000265      0.000049
      3.40223      3.85295     11.99205        -0.001576      0.000351     -0.003726
      1.31272      4.54426      4.73204         0.000452      0.001126     -0.000727
     -0.66934      0.88812     11.60535         0.000841     -0.000134      0.000743
     -0.49513     11.99663      4.67507         0.003528     -0.000006     -0.006713
     -2.47080      8.37381     11.61124        -0.000614     -0.000958      0.000752
      8.63594      4.52923      4.72942         0.000496      0.000951      0.000699
      6.65729      0.87431     11.60759        -0.001057     -0.000274     -0.001451
      6.89225     12.02138      4.71681        -0.002418      0.000429      0.000849
      4.83849      8.41255     11.59521        -0.000614     -0.000403      0.001852
      2.20899     -0.67760      2.12405        -0.001494     -0.002364      0.000751
      0.23357     -4.33220      9.03958        -0.002428     -0.000810      0.002201
      0.42438      6.85497      2.15465         0.000655     -0.001739     -0.000966
     -1.55402      3.21941      9.03222         0.001562      0.001093      0.000119
      9.54761     -0.66303      2.15198        -0.000488     -0.000265     -0.001483
      7.56857     -4.27868      9.01021         0.001366      0.005992     -0.001948
      7.74721      6.85091      2.15956        -0.003164     -0.001761      0.000392
      5.76866      3.19208      9.02917         0.001762     -0.001059     -0.002539
      1.17155      1.77046      6.57701         0.000042      0.000828     -0.000647
     -0.82500     -1.88869     13.45296        -0.001348     -0.003300      0.002723
     -0.64674      9.31207      6.55962         0.000938      0.001340      0.003064
     -2.63030      5.63196     13.45442         0.001110     -0.000917      0.001864
      8.48628      1.75753      6.59002         0.001646      0.001499     -0.000091
      6.50491     -1.88989     13.44957         0.000662      0.000922      0.000191
      6.68503      9.27230      6.58155        -0.000065     -0.000489     -0.001792
      4.68597      5.64932     13.44149        -0.002357      0.000903     -0.002196
      2.37171      2.11258      0.29291        -0.000808     -0.000741      0.004578
      0.38994     -1.53465      7.19748        -0.000750     -0.001642     -0.000178
      0.57525      9.61608      0.30549         0.000244     -0.001299      0.001354
     -1.40737      5.97759      7.18091        -0.002263      0.001125     -0.000741
      9.69741      2.09492      0.31456         0.000354      0.002647      0.001390
      7.77761     -1.54002      7.19669         0.002042      0.000629      0.001062
      7.90347      9.62644      0.29968         0.000215      0.000800     -0.004908
      5.91132      5.96246      7.19164         0.000176     -0.001075     -0.000189
      3.85318     -1.58159      5.49217         0.000125     -0.002604      0.001012
 -----------------------------------------------------------------------------------
    total drift:                               -0.023208     -0.064566     -0.056641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.19418184 eV

  energy  without entropy=    -2095.16597236  energy(sigma->0) =    -2095.18007710

 d Force = 0.9453997E-04[ 0.857E-04, 0.103E-03]  d Energy = 0.9479603E-04-0.256E-06
 d Force =-0.5200265E-01[-0.521E-01,-0.519E-01]  d Ewald  =-0.5200294E-01 0.285E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9408: real time      2.9529


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.126E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9346
 eigenvalue spectrum of G is  2.5324  0.1357  0.1357


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1545.0298: real time   1565.1543
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.031   6.094
    2        0.034   6.035   0.032   6.101
    3        0.033   6.034   0.032   6.100
    4        0.035   6.037   0.033   6.105
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.096
    7        0.034   6.036   0.032   6.103
    8        0.033   6.034   0.032   6.098
    9        0.032   6.031   0.030   6.094
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.032   6.099
   13        0.033   6.033   0.031   6.097
   14        0.034   6.035   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.095
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.894
   21        0.423   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.891
   23        0.424   0.468   0.000   0.892
   24        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.424   0.470   0.000   0.895
   27        0.424   0.469   0.000   0.892
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.889
   31        0.422   0.467   0.000   0.889
   32        0.664   1.026   0.000   1.689
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.022   0.000   1.684
   36        0.663   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.029   0.000   1.693
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.664   1.026   0.000   1.690
   44        0.667   1.031   0.000   1.698
   45        0.664   1.027   0.000   1.691
   46        0.664   1.025   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.667   1.030   0.000   1.697
   49        0.668   1.031   0.000   1.699
   50        0.666   1.026   0.000   1.692
   51        0.665   1.024   0.000   1.689
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.690
   59        0.666   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.692
   64        0.669   1.032   0.000   1.701
   65        0.667   1.027   0.000   1.694
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.029   0.000   1.696
   70        0.666   1.024   0.000   1.690
   71        0.667   1.026   0.000   1.693
   72        0.667   1.025   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.668   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.667   1.027   0.000   1.694
   79        0.667   1.034   0.000   1.702
   80        1.558   3.701   0.000   5.259
   81        1.557   3.699   0.000   5.256
   82        1.557   3.697   0.000   5.254
   83        1.557   3.698   0.000   5.254
   84        1.562   3.643   0.000   5.205
   85        1.557   3.699   0.000   5.256
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.698   0.000   5.255
   96        1.559   3.729   0.000   5.288
   97        1.558   3.732   0.000   5.290
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.730   0.000   5.287
  101        1.558   3.731   0.000   5.288
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.730   0.000   5.287
  105        1.557   3.729   0.000   5.287
  106        1.558   3.726   0.000   5.284
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.558   3.729   0.000   5.286
  112        1.558   3.705   0.000   5.263
  113        1.563   3.642   0.000   5.205
  114        1.557   3.701   0.000   5.259
  115        1.557   3.699   0.000   5.257
  116        1.558   3.695   0.000   5.253
  117        1.558   3.704   0.000   5.262
  118        1.557   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.259
  120        1.558   3.702   0.000   5.260
  121        1.557   3.700   0.000   5.258
  122        1.558   3.703   0.000   5.260
  123        1.557   3.705   0.000   5.263
  124        1.557   3.700   0.000   5.257
  125        1.557   3.703   0.000   5.260
  126        1.557   3.704   0.000   5.261
  127        1.558   3.702   0.000   5.260
  128        1.556   3.747   0.000   5.304
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.745   0.000   5.301
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.302
  137        1.556   3.748   0.000   5.303
  138        1.556   3.753   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.556   3.747   0.000   5.303
  142        1.556   3.750   0.000   5.306
  143        1.556   3.750   0.000   5.306
  144        1.571   3.590   0.000   5.160
  145        1.560   3.691   0.000   5.251
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.685   0.000   5.245
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.685   0.000   5.245
  153        1.559   3.686   0.000   5.245
  154        1.560   3.688   0.000   5.249
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.687   0.000   5.246
  158        1.559   3.686   0.000   5.245
  159        1.565   3.642   0.000   5.207
  160        1.561   3.724   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.723   0.000   5.284
  168        1.561   3.724   0.000   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.724   0.000   5.285
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.571   3.588   0.000   5.159
  179        1.560   3.694   0.000   5.254
  180        1.559   3.693   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.571   3.601   0.000   5.172
  184        1.560   3.695   0.000   5.255
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.694   0.000   5.253
  192        1.559   3.732   0.000   5.292
  193        1.559   3.733   0.000   5.292
  194        1.559   3.730   0.000   5.289
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.733   0.000   5.292
  200        1.560   3.733   0.000   5.293
  201        1.559   3.737   0.000   5.296
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.560   3.734   0.000   5.294
  205        1.561   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.732   0.000   5.292
  208        0.464   0.715   5.779   6.958
--------------------------------------------------
tot        238.818 628.525   6.282 873.625



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.002  -0.003   0.000  -0.004
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.001  -0.001   0.000  -0.002
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.001   0.000  -0.001
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.003   0.006   0.000   0.009
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.001   0.000  -0.001
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.003   0.007   0.000   0.011
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.003  -0.008   0.000  -0.011
   80       -0.000  -0.001   0.000  -0.001
   81       -0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.009   0.107   0.000   0.116
   85        0.000   0.001   0.000   0.001
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.005   0.000   0.005
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.009   0.000  -0.009
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.015   0.000  -0.016
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.010   0.000   0.010
  112       -0.000  -0.002   0.000  -0.002
  113        0.009   0.097   0.000   0.106
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.001   0.000   0.001
  116        0.001   0.032   0.000   0.033
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.001   0.000  -0.001
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.001   0.000   0.001
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.002   0.000  -0.002
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.005   0.000  -0.005
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.011   0.000   0.011
  144        0.005  -0.022   0.000  -0.017
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.022   0.000   0.023
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.003   0.127   0.000   0.129
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.001   0.000  -0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.004   0.000   0.004
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.006  -0.033   0.000  -0.027
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.005   0.236   0.000   0.241
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.009   0.000   0.010
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.003   0.000   0.004
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.068   4.082   4.163
--------------------------------------------------
tot          0.061   0.661   4.081   4.803


 total amount of memory used by VASP MPI-rank0  5258610. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:    4479816. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   165604.078
                            User time (sec):   157974.482
                          System time (sec):     7629.598
                         Elapsed time (sec):   167237.961
  
                   Maximum memory used (kb):     2275860.
                   Average memory used (kb):          N/A
  
                          Minor page faults:    234945454
                          Major page faults:          333
                 Voluntary context switches:      1706018
